data_1wg7_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 1wg7 _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . 0.503 HD13 ' CD2' ' A' ' 125' ' ' LEU . 1.2 mt . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.344 -0.613 . . . . 0.0 109.344 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' THR . . . . . 0.442 ' CB ' ' O ' ' A' ' 18' ' ' ILE . 0.0 OUTLIER 170.1 170.04 0.06 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.471 1.107 . . . . 0.0 110.433 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.585 ' HG2' ' CZ2' ' A' ' 115' ' ' TRP . 2.9 tttp 176.0 147.95 0.1 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.332 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . 0.467 ' N ' ' HG3' ' A' ' 20' ' ' LYS . 31.1 p-80 -150.34 148.75 29.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.103 . . . . 0.0 109.643 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 165.88 169.74 29.89 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.516 1.135 . . . . 0.0 110.991 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 32.0 m95 -88.92 118.78 28.88 Favored 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 107.966 -1.124 . . . . 0.0 107.966 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.5 ' HB2' ' CD1' ' A' ' 45' ' ' PHE . 6.1 mt -110.57 -177.89 3.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 4.0 m-85 -124.88 90.99 3.34 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.432 1.082 . . . . 0.0 110.993 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 2.7 ttpt -74.95 150.1 39.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.274 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.02 0 O-C-N 124.513 1.133 . . . . 0.0 111.019 -179.95 . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 7.1 mmtt . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.348 -0.612 . . . . 0.0 109.348 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 8.5 ttt180 -103.88 139.11 39.51 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.491 1.119 . . . . 0.0 110.272 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -148.7 157.13 43.23 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.309 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 44' ' ' PHE . . . . . 0.571 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 60.5 t80 -86.01 107.16 17.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 110.963 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 45' ' ' PHE . . . . . 0.5 ' CD1' ' HB2' ' A' ' 24' ' ' LEU . 14.8 m-85 -90.24 114.57 26.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 111.01 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 2.5 t-80 -111.06 136.13 50.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 109.649 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 58.4 tp -100.17 136.08 40.61 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.457 1.098 . . . . 0.0 109.276 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 48' ' ' ILE . . . . . 0.427 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -141.35 145.65 24.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 109.315 179.985 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . 0.567 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 42.2 tt0 -93.84 115.92 28.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.145 . . . . 0.0 110.29 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.413 HD22 ' N ' ' A' ' 56' ' ' ASN . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 109.247 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 5.9 p . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 110.016 -0.364 . . . . 0.0 110.016 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 55' ' ' TYR . . . . . 0.581 ' CD2' HG12 ' A' ' 122' ' ' ILE . 1.9 m-85 -122.51 136.35 54.87 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 111.008 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . 0.413 ' N ' HD22 ' A' ' 50' ' ' LEU . 6.0 m-20 -124.88 131.63 53.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 109.267 -179.942 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.414 HD11 ' CZ3' ' A' ' 115' ' ' TRP . 23.7 tp -94.61 107.87 19.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.283 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 2.5 m-20 -110.91 129.1 55.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 59' ' ' PHE . . . . . 0.456 ' CD2' ' HB2' ' A' ' 70' ' ' LYS . 18.1 p90 -110.5 139.02 46.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 111.035 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 60' ' ' TYR . . . . . 0.52 ' CZ ' ' HB ' ' A' ' 65' ' ' ILE . 6.9 m-85 -115.84 175.0 5.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.122 . . . . 0.0 111.022 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 4.5 pttt -70.09 -30.99 68.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.554 1.159 . . . . 0.0 109.293 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -141.84 -161.45 1.23 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 109.263 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 63' ' ' GLU . . . . . 0.571 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 8.8 mt-10 -79.46 -32.22 42.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.116 . . . . 0.0 110.295 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -63.65 99.04 0.2 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.146 . . . . 0.0 109.285 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . 0.52 ' HB ' ' CZ ' ' A' ' 60' ' ' TYR . 0.5 OUTLIER -97.32 -142.14 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 109.289 179.957 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 66' ' ' SER . . . . . 0.455 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 1.4 t 81.75 -50.37 0.24 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.967 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 7.8 mttp -72.52 -171.06 0.74 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 109.25 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -72.84 119.98 78.38 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 110.289 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 69' ' ' PRO . . . . . 0.427 ' HB3' ' CZ ' ' A' ' 60' ' ' TYR . 18.2 Cg_endo -74.99 172.17 16.9 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.533 1.807 . . . . 0.0 110.984 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . 0.456 ' HB2' ' CD2' ' A' ' 59' ' ' PHE . 0.6 OUTLIER -70.99 -29.8 65.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.255 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . 179.06 172.16 43.04 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.483 1.114 . . . . 0.0 111.013 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.3 p -138.98 137.05 36.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 0.772 . . . . 0.0 109.989 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 73' ' ' ILE . . . . . 0.501 HG12 ' CE2' ' A' ' 102' ' ' TYR . 6.0 mt -98.27 120.48 47.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 109.265 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 12.4 m-85 -75.97 74.47 2.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.106 . . . . 0.0 111.017 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 75' ' ' LEU . . . . . 0.465 ' CD2' HG22 ' A' ' 73' ' ' ILE . 6.2 mt -46.62 -30.26 2.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.104 . . . . 0.0 109.261 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 21.5 t0 -54.08 -23.63 14.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 109.328 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 77' ' ' SER . . . . . 0.432 ' O ' ' C ' ' A' ' 78' ' ' CYS . 36.0 m -103.73 -32.24 9.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.132 . . . . 0.0 110.018 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . 0.469 ' HB3' ' CD1' ' A' ' 123' ' ' LEU . 52.9 t -39.6 127.78 1.94 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 108.295 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 1.7 mtp -83.15 -44.56 14.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 111.022 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 175.24 166.87 33.61 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.507 1.13 . . . . 0.0 111.002 179.946 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . 0.443 ' CG1' HG12 ' A' ' 116' ' ' ILE . 46.6 t -101.07 127.82 53.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.526 0.78 . . . . 0.0 109.308 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . 0.498 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 27.8 m -104.7 170.67 1.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.258 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -114.37 111.69 21.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 110.297 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 84' ' ' ASN . . . . . 0.563 ' O ' ' CB ' ' A' ' 85' ' ' ASN . 19.0 m-20 -75.52 -80.0 0.09 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.088 . . . . 0.0 109.3 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . 0.563 ' CB ' ' O ' ' A' ' 84' ' ' ASN . 0.7 OUTLIER 86.83 -43.85 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 109.304 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 9.7 mmtp -52.47 -64.66 0.75 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 109.284 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 20.1 t -48.57 -71.58 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 109.319 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -127.23 167.88 15.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.458 1.099 . . . . 0.0 110.309 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 1.5 mmt180 -61.03 -43.79 98.37 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 110.29 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 90' ' ' PHE . . . . . . . . . . . . . 14.7 m-85 -120.13 74.73 1.05 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 111.025 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -135.41 131.49 36.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.45 1.094 . . . . 0.0 109.279 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . 0.558 ' N ' ' CD1' ' A' ' 92' ' ' PHE . 1.0 OUTLIER -125.41 143.31 51.04 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.527 1.142 . . . . 0.0 111.049 179.973 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 93' ' ' GLU . . . . . 0.498 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 4.2 tt0 -99.71 140.34 34.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.459 1.1 . . . . 0.0 110.337 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . 0.469 HD23 ' CD2' ' A' ' 104' ' ' LEU . 3.0 mm? -98.66 112.02 24.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.148 . . . . 0.0 109.317 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . 0.453 ' CG ' HG13 ' A' ' 82' ' ' VAL . 5.7 mmtp -82.95 96.34 8.27 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.327 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 96' ' ' MET . . . . . 0.405 ' HB2' ' O ' ' A' ' 100' ' ' SER . 0.1 OUTLIER -77.35 178.47 7.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 111.002 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -112.67 -14.62 13.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.449 1.093 . . . . 0.0 110.266 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -89.82 39.14 0.94 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 109.222 -179.93 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 99' ' ' LYS . . . . . 0.528 ' O ' ' CB ' ' A' ' 100' ' ' SER . 2.5 mmtt 51.95 88.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.302 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 100' ' ' SER . . . . . 0.528 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 2.5 t 157.39 175.06 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.505 1.128 . . . . 0.0 110.038 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 101' ' ' SER . . . . . 0.432 ' N ' ' OG ' ' A' ' 100' ' ' SER . 1.0 OUTLIER -164.53 141.25 6.26 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 109.996 -179.96 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . 0.501 ' CE2' HG12 ' A' ' 73' ' ' ILE . 60.6 m-85 -100.61 146.67 26.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 111.022 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -103.2 100.82 10.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 0.0 109.305 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . 0.483 ' HB3' ' CZ ' ' A' ' 92' ' ' PHE . 4.8 mp -99.43 154.9 17.85 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.511 1.132 . . . . 0.0 109.342 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . 0.405 ' O ' ' CD2' ' A' ' 24' ' ' LEU . . . -161.52 136.23 7.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 109.312 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 106' ' ' ALA . . . . . 0.453 ' CB ' ' HB3' ' A' ' 111' ' ' GLU . . . -104.65 174.36 5.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -80.47 -35.73 34.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.287 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 3.0 m -128.25 160.8 31.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.997 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 109' ' ' GLU . . . . . 0.464 ' O ' ' N ' ' A' ' 113' ' ' GLU . 14.0 pt-20 -50.4 -48.15 56.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.541 1.15 . . . . 0.0 110.339 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.416 ' O ' ' HG2' ' A' ' 113' ' ' GLU . 2.5 p -52.51 -63.82 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 0.0 109.334 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . 0.453 ' HB3' ' CB ' ' A' ' 106' ' ' ALA . 3.1 mt-10 -50.17 -22.06 1.56 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 110.297 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 112' ' ' MET . . . . . 0.434 ' HB3' ' O ' ' A' ' 109' ' ' GLU . 1.8 ttp -89.78 -32.68 16.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 110.964 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 113' ' ' GLU . . . . . 0.464 ' N ' ' O ' ' A' ' 109' ' ' GLU . 8.8 pt-20 -80.6 -40.09 26.37 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 110.258 -179.943 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 114' ' ' GLU . . . . . 0.442 ' CB ' ' HE2' ' A' ' 20' ' ' LYS . 2.4 mt-10 -50.58 -57.29 8.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.128 . . . . 0.0 110.344 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 115' ' ' TRP . . . . . 0.585 ' CZ2' ' HG2' ' A' ' 20' ' ' LYS . 60.3 m95 -56.74 -53.74 54.25 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.971 -1.122 . . . . 0.0 107.971 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 116' ' ' ILE . . . . . 0.443 HG12 ' CG1' ' A' ' 81' ' ' VAL . 45.4 mt -48.24 -28.5 1.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.512 1.133 . . . . 0.0 109.272 -179.945 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 117' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -88.28 -37.45 16.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 0.0 110.434 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 118' ' ' ILE . . . . . 0.508 ' CG2' ' N ' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -66.13 -65.95 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.47 1.106 . . . . 0.0 109.32 -180.0 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.508 ' N ' ' CG2' ' A' ' 118' ' ' ILE . 68.3 mt -48.13 -52.58 19.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 109.288 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 120' ' ' ASN . . . . . 0.407 ' HA ' HD23 ' A' ' 123' ' ' LEU . 53.6 m-20 -52.59 -43.52 65.36 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 109.345 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 12.4 mttt -53.97 -62.88 1.37 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.282 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 122' ' ' ILE . . . . . 0.581 HG12 ' CD2' ' A' ' 55' ' ' TYR . 3.9 mp -58.03 -34.45 49.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.306 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 123' ' ' LEU . . . . . 0.469 ' CD1' ' HB3' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -63.81 -57.12 10.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.564 1.165 . . . . 0.0 109.297 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -65.91 -42.25 90.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.482 1.114 . . . . 0.0 110.26 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 125' ' ' LEU . . . . . 0.503 ' CD2' HD13 ' A' ' 18' ' ' ILE . 0.4 OUTLIER -65.06 -35.23 80.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.251 -179.973 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 126' ' ' ASN . . . . . 0.411 ' ND2' HG22 ' A' ' 122' ' ' ILE . 5.7 m-20 -56.28 -32.82 64.92 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.487 1.117 . . . . 0.0 109.28 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.0 t80 -71.26 -43.72 66.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 111.002 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 6.1 mt-10 -77.19 -23.63 51.46 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.52 1.138 . . . . 0.0 110.321 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 129' ' ' ALA . . . . . 0.427 ' N ' ' O ' ' A' ' 125' ' ' LEU . . . . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.456 1.098 . . . . 0.0 109.362 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . 0.446 HD13 ' CD2' ' A' ' 125' ' ' LEU . 2.6 mt . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' THR . . . . . 0.434 ' CB ' ' O ' ' A' ' 18' ' ' ILE . 0.0 OUTLIER 170.88 170.73 0.07 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 110.418 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.6 ' HG2' ' CZ2' ' A' ' 115' ' ' TRP . 8.7 tttm 177.58 147.75 0.14 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . 0.797 ' CD2' ' CZ ' ' A' ' 44' ' ' PHE . 0.9 OUTLIER -153.96 137.82 16.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.623 179.938 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 176.56 159.69 22.49 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.52 1.137 . . . . 0.0 111.0 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 45.1 m95 -78.87 104.44 9.5 Favored 'General case' 0 C--N 1.324 -0.517 0 N-CA-C 108.002 -1.11 . . . . 0.0 108.002 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.606 HD22 ' CD1' ' A' ' 115' ' ' TRP . 2.9 tp -103.72 169.29 8.6 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . 0.554 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 65.1 m-85 -115.25 105.39 12.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 110.974 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -105.41 135.23 47.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.134 . . . . 0.0 109.329 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.993 0 O-C-N 124.477 1.11 . . . . 0.0 110.965 -179.962 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 4.9 mttm . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.339 -0.615 . . . . 0.0 109.339 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . 0.554 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 13.0 ttp-105 -93.6 132.82 37.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 110.308 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 13.2 mmt85 -145.66 140.61 27.42 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 110.289 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 44' ' ' PHE . . . . . 0.797 ' CZ ' ' CD2' ' A' ' 21' ' ' HIS . 5.4 t80 -72.45 110.84 7.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.526 1.141 . . . . 0.0 110.99 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 45' ' ' PHE . . . . . 0.555 ' O ' ' CD2' ' A' ' 21' ' ' HIS . 3.0 m-85 -87.72 118.03 26.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.448 1.093 . . . . 0.0 111.021 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 46' ' ' HIS . . . . . 0.631 ' HB2' ' CE1' ' A' ' 21' ' ' HIS . 14.3 t-160 -100.79 144.93 29.16 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 109.61 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 27.1 tp -123.17 127.47 48.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 0.0 109.312 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 48' ' ' ILE . . . . . 0.412 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -142.14 149.36 19.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 109.328 179.999 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . 0.435 ' HB2' ' CZ ' ' A' ' 55' ' ' TYR . 36.3 tt0 -95.64 126.67 41.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 110.234 -179.914 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.413 HD13 ' ND2' ' A' ' 56' ' ' ASN . 2.1 mm? . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 0.0 109.291 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 23.6 t . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.971 -0.381 . . . . 0.0 109.971 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 55' ' ' TYR . . . . . 0.493 ' CB ' HG12 ' A' ' 122' ' ' ILE . 6.7 m-85 -127.39 139.58 52.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 111.004 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . 0.413 ' ND2' HD13 ' A' ' 50' ' ' LEU . 9.5 m-20 -120.6 126.09 49.4 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.54 1.15 . . . . 0.0 109.296 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.474 HD21 ' CD2' ' A' ' 45' ' ' PHE . 25.7 tp -91.65 102.15 14.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 109.302 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 22.6 m-20 -102.47 125.74 49.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.47 1.106 . . . . 0.0 109.291 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 59' ' ' PHE . . . . . 0.574 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 28.9 p90 -109.48 128.89 55.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 111.016 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 60' ' ' TYR . . . . . 0.52 ' CZ ' ' HB ' ' A' ' 65' ' ' ILE . 40.1 m-85 -107.39 178.06 4.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.124 . . . . 0.0 110.962 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -82.5 -31.71 29.14 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.449 1.093 . . . . 0.0 109.296 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -137.83 -170.32 2.75 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 63' ' ' GLU . . . . . 0.512 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 1.4 mt-10 -75.28 -33.23 61.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.14 . . . . 0.0 110.312 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 22.3 mttm -65.03 93.41 0.12 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.13 . . . . 0.0 109.329 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . 0.52 ' HB ' ' CZ ' ' A' ' 60' ' ' TYR . 0.4 OUTLIER -92.27 -140.92 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.139 . . . . 0.0 109.306 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 66' ' ' SER . . . . . 0.406 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.9 t 78.42 -54.04 0.48 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 1.146 . . . . 0.0 109.953 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 31.6 mmtt -64.72 -168.33 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 0.0 109.294 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -72.42 123.04 89.0 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 110.324 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 167.96 25.9 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.544 1.813 . . . . 0.0 111.02 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . 0.457 ' HB2' ' CE1' ' A' ' 59' ' ' PHE . 0.1 OUTLIER -73.58 -30.9 63.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.132 . . . . 0.0 109.274 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.574 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -177.83 -153.5 11.23 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.48 1.112 . . . . 0.0 111.037 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 35.2 t -173.48 152.9 2.22 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.475 0.75 . . . . 0.0 110.04 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 73' ' ' ILE . . . . . 0.576 HG12 ' CE2' ' A' ' 102' ' ' TYR . 11.1 mt -110.18 114.4 46.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.465 1.103 . . . . 0.0 109.275 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 24.8 m-85 -72.97 73.74 1.16 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.547 1.154 . . . . 0.0 110.98 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 75' ' ' LEU . . . . . 0.478 ' CD2' HG22 ' A' ' 73' ' ' ILE . 9.9 mt -45.73 -31.04 1.81 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 10.0 t0 -49.88 -25.41 3.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.531 1.144 . . . . 0.0 109.335 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 77' ' ' SER . . . . . 0.4 ' O ' ' C ' ' A' ' 78' ' ' CYS . 3.1 m -103.97 -31.78 9.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 0.0 110.015 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . 0.468 ' SG ' ' CD2' ' A' ' 123' ' ' LEU . 53.6 t -41.42 118.01 0.99 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 108.32 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 79' ' ' MET . . . . . 0.417 ' N ' ' O ' ' A' ' 95' ' ' LYS . 2.1 mtp -74.59 -41.73 59.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 111.011 179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 171.25 173.89 38.59 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.528 1.143 . . . . 0.0 111.018 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . 0.439 ' CG1' HG12 ' A' ' 116' ' ' ILE . 46.2 t -106.0 129.85 58.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.488 0.758 . . . . 0.0 109.295 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . 0.473 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 17.1 m -99.47 172.88 1.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 29.6 mt-30 -114.3 124.93 53.21 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.497 1.123 . . . . 0.0 110.328 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 84' ' ' ASN . . . . . 0.422 ' ND2' HG23 ' A' ' 87' ' ' VAL . 1.1 t-20 -108.37 -165.48 1.04 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.522 1.139 . . . . 0.0 109.311 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 37.9 t-20 178.41 -39.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.458 1.099 . . . . 0.0 109.296 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.21 -53.15 22.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 109.339 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . 0.422 HG23 ' ND2' ' A' ' 84' ' ' ASN . 21.1 t -59.11 -69.2 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -140.55 171.92 13.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.128 . . . . 0.0 110.267 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.3 -32.76 74.36 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.482 1.113 . . . . 0.0 110.286 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 90' ' ' PHE . . . . . . . . . . . . . 10.6 m-85 -126.01 76.34 1.58 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.482 1.114 . . . . 0.0 110.996 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -139.35 131.03 27.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 109.27 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . 0.539 ' CZ ' ' HB3' ' A' ' 104' ' ' LEU . 6.6 p90 -128.98 142.24 50.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 110.968 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 93' ' ' GLU . . . . . 0.473 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 2.9 tt0 -99.26 142.53 30.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 110.284 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . 0.434 ' N ' ' HG3' ' A' ' 93' ' ' GLU . 2.6 mm? -98.85 110.74 23.3 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.505 1.128 . . . . 0.0 109.309 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . 0.417 ' O ' ' N ' ' A' ' 79' ' ' MET . 12.9 mmtt -83.15 110.31 17.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 109.321 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 96' ' ' MET . . . . . 0.403 ' HB2' ' O ' ' A' ' 100' ' ' SER . 0.4 OUTLIER -94.58 175.16 6.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 111.017 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -108.15 -16.15 14.33 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.106 . . . . 0.0 110.262 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 2.2 t0 -88.65 41.28 1.01 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 99' ' ' LYS . . . . . 0.511 ' O ' ' CB ' ' A' ' 100' ' ' SER . 2.7 mmtt 48.55 90.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 109.3 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 100' ' ' SER . . . . . 0.511 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 0.9 OUTLIER 158.35 171.04 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.153 . . . . 0.0 109.984 179.976 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -165.52 139.47 4.64 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 110.028 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . 0.576 ' CE2' HG12 ' A' ' 73' ' ' ILE . 59.3 m-85 -99.37 143.98 29.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.106 . . . . 0.0 111.048 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 35.8 tp -103.84 94.62 5.52 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 109.293 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . 0.539 ' HB3' ' CZ ' ' A' ' 92' ' ' PHE . 6.1 mp -92.89 155.18 17.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 109.32 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -161.86 138.2 8.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.306 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 106' ' ' ALA . . . . . 0.451 ' CB ' ' HB3' ' A' ' 111' ' ' GLU . . . -110.05 -178.47 3.53 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.31 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 14.4 m-20 -90.27 -35.0 15.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 109.32 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 69.1 m -124.65 152.02 44.17 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.132 . . . . 0.0 109.994 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 109' ' ' GLU . . . . . 0.446 ' O ' ' HB3' ' A' ' 112' ' ' MET . 12.2 pt-20 -46.76 -47.81 20.65 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.126 . . . . 0.0 110.299 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.446 ' O ' ' HG2' ' A' ' 113' ' ' GLU . 2.0 p -50.92 -66.74 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 109.283 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . 0.451 ' HB3' ' CB ' ' A' ' 106' ' ' ALA . 2.1 mt-10 -46.6 -27.04 1.02 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 110.289 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 112' ' ' MET . . . . . 0.446 ' HB3' ' O ' ' A' ' 109' ' ' GLU . 1.5 ttp -84.64 -32.99 23.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 111.003 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 113' ' ' GLU . . . . . 0.446 ' N ' ' O ' ' A' ' 109' ' ' GLU . 4.7 pt-20 -80.73 -39.68 26.57 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 110.345 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 114' ' ' GLU . . . . . 0.401 ' CB ' ' HE3' ' A' ' 20' ' ' LYS . 3.1 mt-10 -48.33 -54.54 13.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 110.293 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 115' ' ' TRP . . . . . 0.606 ' CD1' HD22 ' A' ' 24' ' ' LEU . 82.1 m95 -61.45 -56.25 22.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.141 . . . . 0.0 108.024 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 116' ' ' ILE . . . . . 0.439 ' O ' ' ND2' ' A' ' 120' ' ' ASN . 23.3 mt -43.53 -29.05 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 109.278 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 117' ' ' THR . . . . . 0.402 ' N ' ' C ' ' A' ' 115' ' ' TRP . 0.9 OUTLIER -89.44 -37.87 14.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.429 1.081 . . . . 0.0 110.379 179.999 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 118' ' ' ILE . . . . . 0.485 ' CG2' ' N ' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -66.57 -64.56 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.539 1.15 . . . . 0.0 109.302 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.485 ' N ' ' CG2' ' A' ' 118' ' ' ILE . 69.5 mt -49.0 -53.48 19.76 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 0.0 109.32 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 120' ' ' ASN . . . . . 0.439 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 61.0 m-20 -52.09 -39.78 60.24 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.117 . . . . 0.0 109.304 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 14.1 mttt -58.32 -59.32 5.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 0.0 109.276 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 122' ' ' ILE . . . . . 0.493 HG12 ' CB ' ' A' ' 55' ' ' TYR . 4.3 mp -61.75 -28.09 43.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 123' ' ' LEU . . . . . 0.468 ' CD2' ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -71.87 -48.5 45.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.531 1.144 . . . . 0.0 109.323 -179.974 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 4.9 mt-30 -72.2 -42.82 65.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 110.338 179.927 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 125' ' ' LEU . . . . . 0.446 ' CD2' HD13 ' A' ' 18' ' ' ILE . 0.2 OUTLIER -65.2 -31.34 72.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 109.285 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 126' ' ' ASN . . . . . 0.455 ' ND2' ' O ' ' A' ' 122' ' ' ILE . 3.3 m-20 -59.92 -37.6 79.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.277 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 12.0 t80 -69.23 -47.27 65.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.523 1.139 . . . . 0.0 111.013 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 3.5 mt-10 -71.8 -22.42 61.57 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.545 1.153 . . . . 0.0 110.309 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.557 1.161 . . . . 0.0 109.299 -179.995 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . 0.427 ' O ' ' CB ' ' A' ' 19' ' ' THR . 3.0 mt . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' THR . . . . . 0.537 ' O ' ' CB ' ' A' ' 20' ' ' LYS . 0.0 OUTLIER 170.93 170.19 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 0.0 110.399 -179.993 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.537 ' CB ' ' O ' ' A' ' 19' ' ' THR . 0.0 OUTLIER 161.39 158.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 109.306 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 3.4 p-80 -142.38 -179.85 6.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.598 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 141.78 153.02 5.83 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.514 1.134 . . . . 0.0 110.965 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 24.3 m95 -77.84 130.17 36.32 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.579 ' HB2' ' CD1' ' A' ' 45' ' ' PHE . 6.4 mt -122.32 -176.52 3.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 0.0 109.315 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . 0.491 ' CZ ' ' HB2' ' A' ' 42' ' ' ARG . 16.3 m-85 -124.96 95.3 4.45 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 1.128 . . . . 0.0 110.998 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -82.61 155.41 24.45 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.504 1.127 . . . . 0.0 109.31 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.008 0 O-C-N 124.518 1.136 . . . . 0.0 111.031 -179.984 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 12.4 mttt . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . 0.491 ' HB2' ' CZ ' ' A' ' 25' ' ' TYR . 49.3 ttp180 -57.43 129.66 42.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.54 1.15 . . . . 0.0 110.28 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -136.12 166.05 24.3 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.482 1.114 . . . . 0.0 110.328 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 44' ' ' PHE . . . . . 0.588 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 4.7 t80 -82.76 143.26 30.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.436 1.085 . . . . 0.0 111.004 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 45' ' ' PHE . . . . . 0.579 ' CD1' ' HB2' ' A' ' 24' ' ' LEU . 21.2 m-85 -132.13 114.55 14.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 110.959 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 3.0 t-160 -115.35 122.19 45.12 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.462 1.102 . . . . 0.0 109.598 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 58.5 tp -85.5 129.03 34.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.321 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 48' ' ' ILE . . . . . 0.445 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.2 OUTLIER -134.99 148.99 28.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 179.978 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . 0.527 ' HG3' ' CE1' ' A' ' 55' ' ' TYR . 27.9 tt0 -88.12 136.85 32.78 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.457 1.098 . . . . 0.0 110.321 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.472 HD21 ' CB ' ' A' ' 54' ' ' SER . 1.6 mm? . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.261 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 54' ' ' SER . . . . . 0.472 ' CB ' HD21 ' A' ' 50' ' ' LEU . 53.8 m . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.998 -0.371 . . . . 0.0 109.998 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 55' ' ' TYR . . . . . 0.527 ' CE1' ' HG3' ' A' ' 49' ' ' GLN . 2.3 m-85 -121.88 167.29 13.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.097 . . . . 0.0 110.938 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . 0.419 ' ND2' HD11 ' A' ' 50' ' ' LEU . 9.3 m-20 -154.62 128.57 8.82 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.538 1.149 . . . . 0.0 109.27 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.431 HD12 ' CZ3' ' A' ' 115' ' ' TRP . 12.0 tp -94.02 113.32 25.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 109.246 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 6.5 m-20 -114.48 141.55 47.55 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.313 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 59' ' ' PHE . . . . . 0.504 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 4.2 p90 -123.64 148.98 45.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 111.035 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 60' ' ' TYR . . . . . 0.518 ' CZ ' ' HB ' ' A' ' 65' ' ' ILE . 13.3 m-85 -125.71 171.35 10.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.983 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.1 -22.37 61.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 109.29 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 2.2 p30 -148.52 -179.85 7.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 109.256 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 63' ' ' GLU . . . . . 0.588 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 3.8 mt-10 -67.7 -33.89 75.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.548 1.155 . . . . 0.0 110.259 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 19.7 mttm -63.22 88.46 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.591 1.182 . . . . 0.0 109.318 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . 0.518 ' HB ' ' CZ ' ' A' ' 60' ' ' TYR . 0.4 OUTLIER -82.74 -140.29 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.478 1.111 . . . . 0.0 109.298 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 66' ' ' SER . . . . . 0.41 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 4.1 t 79.74 -53.78 0.4 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.983 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 16.8 mttt -66.17 -168.03 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.578 1.174 . . . . 0.0 109.292 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -73.04 124.66 90.93 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 110.338 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 154.31 42.53 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.513 1.796 . . . . 0.0 110.999 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . 0.48 ' HB2' ' CD2' ' A' ' 59' ' ' PHE . 0.0 OUTLIER -59.28 -33.43 71.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 0.0 109.277 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.504 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -177.7 159.15 24.85 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.458 1.099 . . . . 0.0 110.996 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 5.2 p -125.46 151.34 46.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 0.742 . . . . 0.0 110.048 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 73' ' ' ILE . . . . . . . . . . . . . 4.3 mt -112.48 131.16 64.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.259 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 13.5 m-85 -86.9 81.17 8.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 111.049 179.965 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 75' ' ' LEU . . . . . 0.475 ' N ' ' CD1' ' A' ' 75' ' ' LEU . 0.3 OUTLIER -53.94 -20.3 5.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 0.0 109.308 -179.977 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 46.7 t0 -71.37 -19.8 62.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 109.29 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 15.3 m -108.67 -29.48 8.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.145 . . . . 0.0 110.004 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . 0.5 ' SG ' ' CD2' ' A' ' 123' ' ' LEU . 53.2 t -43.82 130.15 5.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 108.305 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 3.5 mtp -89.56 -34.76 16.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.99 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 165.52 166.46 24.55 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.571 1.169 . . . . 0.0 111.044 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . 0.405 ' CG1' HG12 ' A' ' 116' ' ' ILE . 17.6 t -98.96 136.97 27.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.511 0.771 . . . . 0.0 109.327 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . 0.497 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 35.0 m -115.0 164.54 11.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.459 1.1 . . . . 0.0 109.317 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 46.5 mt-30 -101.96 128.29 48.44 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.518 1.136 . . . . 0.0 110.34 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 84' ' ' ASN . . . . . 0.423 ' ND2' HG21 ' A' ' 87' ' ' VAL . 31.2 t30 -127.07 101.42 6.53 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.553 1.158 . . . . 0.0 109.31 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 11.6 t-20 -97.66 19.1 14.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 0.0 109.286 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -85.38 -58.25 2.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.138 . . . . 0.0 109.311 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . 0.423 HG21 ' ND2' ' A' ' 84' ' ' ASN . 59.9 t -65.62 -82.83 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 109.265 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 6.3 mpt_? -109.31 152.12 25.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.557 1.161 . . . . 0.0 110.332 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 1.3 mmt85 -50.11 -23.81 2.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 110.321 179.951 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 90' ' ' PHE . . . . . 0.598 ' CZ ' ' OE1' ' A' ' 109' ' ' GLU . 12.0 m-85 -135.47 71.11 1.43 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.98 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -126.49 129.9 49.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.288 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . 0.49 ' N ' ' CD1' ' A' ' 92' ' ' PHE . 3.0 p90 -124.57 142.09 51.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.979 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 93' ' ' GLU . . . . . 0.497 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 1.4 tt0 -99.39 143.73 29.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 0.0 110.296 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . 0.48 ' N ' ' HG3' ' A' ' 93' ' ' GLU . 4.4 mm? -99.51 103.94 15.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.282 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . 0.445 ' CG ' HG12 ' A' ' 82' ' ' VAL . 9.2 mmtt -75.1 103.72 5.39 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.551 1.157 . . . . 0.0 109.287 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 62.6 mmm -94.75 166.39 12.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 110.988 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -96.28 -12.85 23.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.573 1.171 . . . . 0.0 110.258 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -87.35 43.86 1.14 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 0.0 109.298 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 99' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 39.87 65.0 0.78 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.542 1.151 . . . . 0.0 109.298 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 100' ' ' SER . . . . . . . . . . . . . 47.3 m -172.92 166.56 5.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 110.02 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 1.4 p -163.37 140.96 7.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.53 1.143 . . . . 0.0 110.019 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 19.6 m-85 -105.0 138.39 41.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 111.005 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -95.17 98.59 10.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.28 -179.937 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . 0.442 ' HB2' ' CE2' ' A' ' 92' ' ' PHE . 71.4 mt -98.47 160.04 14.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . 0.457 ' O ' ' CD2' ' A' ' 24' ' ' LEU . . . -162.91 144.79 10.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 109.31 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 106' ' ' ALA . . . . . 0.455 ' CB ' ' HB3' ' A' ' 111' ' ' GLU . . . -111.27 179.04 4.15 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.131 . . . . 0.0 109.344 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 25.0 t0 -83.51 -39.32 20.61 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 109.273 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 4.5 m -124.51 157.73 34.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 109.984 -179.96 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 109' ' ' GLU . . . . . 0.598 ' OE1' ' CZ ' ' A' ' 90' ' ' PHE . 1.0 OUTLIER -48.27 -47.7 36.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 110.312 -179.981 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.46 ' O ' ' N ' ' A' ' 113' ' ' GLU . 0.9 OUTLIER -53.47 -67.37 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 109.321 179.96 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . 0.455 ' HB3' ' CB ' ' A' ' 106' ' ' ALA . 1.3 mt-10 -45.46 -25.31 0.41 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.274 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 112' ' ' MET . . . . . 0.45 ' HB3' ' O ' ' A' ' 109' ' ' GLU . 2.5 ttp -86.37 -34.66 20.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.439 1.087 . . . . 0.0 110.982 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 113' ' ' GLU . . . . . 0.46 ' N ' ' O ' ' A' ' 110' ' ' VAL . 5.7 pt-20 -79.25 -39.12 33.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 110.318 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -50.43 -52.32 38.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.534 1.146 . . . . 0.0 110.306 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 115' ' ' TRP . . . . . 0.533 ' CD1' HD11 ' A' ' 24' ' ' LEU . 59.5 m95 -62.0 -51.09 69.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.521 1.138 . . . . 0.0 108.045 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 116' ' ' ILE . . . . . 0.45 ' O ' ' ND2' ' A' ' 120' ' ' ASN . 12.4 mt -48.05 -24.04 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.459 1.099 . . . . 0.0 109.316 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 117' ' ' THR . . . . . 0.424 ' O ' ' N ' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -89.32 -43.35 11.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 110.411 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 118' ' ' ILE . . . . . 0.491 ' CG2' ' N ' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -60.71 -62.48 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.139 . . . . 0.0 109.347 179.977 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.491 ' N ' ' CG2' ' A' ' 118' ' ' ILE . 76.7 mt -50.96 -47.58 61.24 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.446 1.091 . . . . 0.0 109.341 179.947 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 120' ' ' ASN . . . . . 0.45 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 67.9 m-20 -63.5 -33.82 76.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.135 . . . . 0.0 109.278 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . 0.424 ' N ' ' O ' ' A' ' 117' ' ' THR . 0.5 OUTLIER -56.7 -63.31 1.24 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 0.0 109.313 179.987 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 122' ' ' ILE . . . . . 0.49 ' CG2' ' HB2' ' A' ' 55' ' ' TYR . 5.2 mp -59.56 -36.23 63.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.293 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 123' ' ' LEU . . . . . 0.5 ' CD2' ' SG ' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -62.11 -53.95 48.13 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 179.973 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -67.85 -42.06 81.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 110.245 -179.952 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 125' ' ' LEU . . . . . 0.435 HD13 ' N ' ' A' ' 125' ' ' LEU . 1.7 mp -65.73 -31.44 72.43 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.477 1.11 . . . . 0.0 109.282 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 126' ' ' ASN . . . . . 0.439 ' N ' ' O ' ' A' ' 122' ' ' ILE . 2.7 m-20 -60.49 -34.46 74.09 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 109.262 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.0 t80 -68.18 -40.43 82.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.145 . . . . 0.0 111.002 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -79.21 -24.77 42.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 110.276 -179.949 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.282 179.967 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . 0.492 ' O ' ' CB ' ' A' ' 19' ' ' THR . 1.1 mt . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' THR . . . . . 0.492 ' CB ' ' O ' ' A' ' 18' ' ' ILE . 0.0 OUTLIER 166.66 170.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.423 1.077 . . . . 0.0 110.441 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.587 ' HG2' ' CH2' ' A' ' 115' ' ' TRP . 6.2 tttm 178.3 149.84 0.22 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.336 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 13.7 p-80 -150.36 154.22 37.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 0.0 109.575 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 151.51 161.07 9.85 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.503 1.127 . . . . 0.0 111.014 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' TRP . . . . . 0.45 ' HB3' ' CD ' ' A' ' 42' ' ' ARG . 72.3 m95 -71.57 124.51 24.84 Favored 'General case' 0 C--N 1.324 -0.514 0 N-CA-C 108.019 -1.104 . . . . 0.0 108.019 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.475 HD23 ' CD1' ' A' ' 115' ' ' TRP . 7.6 tp -129.91 154.85 46.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.314 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . 0.552 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 49.9 m-85 -104.91 119.37 38.86 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.131 . . . . 0.0 110.984 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 2.0 tttm -119.27 140.45 50.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 109.257 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.01 0 O-C-N 124.425 1.078 . . . . 0.0 110.967 -179.977 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 4.5 mmtt . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . 0.552 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 52.1 ttp180 -77.66 122.81 25.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.152 . . . . 0.0 110.268 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 4.2 mtt85 -135.15 160.06 39.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 110.282 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 44' ' ' PHE . . . . . 0.484 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 38.2 t80 -82.92 99.61 9.88 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 111.01 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 45' ' ' PHE . . . . . 0.567 ' CD2' ' HB3' ' A' ' 59' ' ' PHE . 35.9 m-85 -90.61 106.03 18.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.549 1.155 . . . . 0.0 111.01 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 1.8 t-160 -105.82 128.82 53.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.594 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.7 tp -88.32 129.42 35.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 109.271 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 48' ' ' ILE . . . . . 0.426 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -133.91 144.86 34.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 109.303 -179.984 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . 0.582 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 48.8 tt0 -84.56 134.83 34.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 110.255 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.494 ' CD2' ' C ' ' A' ' 55' ' ' TYR . 1.4 mm? . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.459 1.099 . . . . 0.0 109.276 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 54' ' ' SER . . . . . 0.467 ' CB ' HD21 ' A' ' 50' ' ' LEU . 33.7 p . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.967 -0.383 . . . . 0.0 109.967 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 55' ' ' TYR . . . . . 0.586 ' CD2' HG12 ' A' ' 122' ' ' ILE . 2.2 m-85 -119.58 166.22 13.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.12 . . . . 0.0 110.964 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 6.1 m-20 -153.21 130.27 11.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 109.28 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.526 HD12 ' CZ3' ' A' ' 115' ' ' TRP . 19.9 tp -92.36 103.15 15.62 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.284 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 1.4 m-20 -105.34 132.43 51.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.29 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 59' ' ' PHE . . . . . 0.567 ' HB3' ' CD2' ' A' ' 45' ' ' PHE . 8.7 p90 -112.7 142.04 45.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.55 1.156 . . . . 0.0 111.002 -180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 60' ' ' TYR . . . . . 0.487 ' CE2' ' HB ' ' A' ' 65' ' ' ILE . 27.6 m-85 -115.18 175.41 5.52 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.12 . . . . 0.0 110.973 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . 0.431 ' HG2' ' N ' ' A' ' 62' ' ' ASP . 0.0 OUTLIER -73.92 -28.21 61.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.096 . . . . 0.0 109.275 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 62' ' ' ASP . . . . . 0.431 ' N ' ' HG2' ' A' ' 61' ' ' LYS . 0.0 OUTLIER -145.23 -170.66 3.49 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.116 . . . . 0.0 109.31 179.998 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 63' ' ' GLU . . . . . 0.484 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 27.8 mt-10 -73.12 -36.28 66.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 110.287 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 13.5 mttm -65.76 100.05 0.51 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.277 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . 0.491 ' O ' ' CB ' ' A' ' 66' ' ' SER . 0.5 OUTLIER -88.69 -141.94 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.106 . . . . 0.0 109.282 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 66' ' ' SER . . . . . 0.491 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.3 t 84.62 -48.91 0.1 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 109.982 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 25.1 mttt -67.83 -163.8 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.273 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -85.01 131.49 48.62 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 110.245 -179.943 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 160.78 39.78 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.45 1.763 . . . . 0.0 110.968 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -75.05 -23.79 58.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 109.239 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.407 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . 178.68 -152.23 11.17 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.517 1.136 . . . . 0.0 111.003 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 24.5 t -177.15 157.01 1.32 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 0.781 . . . . 0.0 110.0 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 73' ' ' ILE . . . . . 0.521 HG12 ' CE2' ' A' ' 102' ' ' TYR . 11.6 mt -110.43 114.95 48.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.52 1.137 . . . . 0.0 109.288 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -70.11 76.16 0.5 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 110.989 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 75' ' ' LEU . . . . . 0.479 ' CD2' HG22 ' A' ' 73' ' ' ILE . 7.9 mt -51.05 -24.71 4.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 109.299 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 43.5 t0 -61.2 -21.0 63.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.125 . . . . 0.0 109.283 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 4.0 m -109.24 -28.51 8.97 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 109.993 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . 0.47 ' SG ' ' CD2' ' A' ' 123' ' ' LEU . 48.6 t -46.35 123.92 5.26 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.509 1.131 . . . . 0.0 108.315 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 2.5 mtp -82.36 -36.0 27.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.554 1.159 . . . . 0.0 111.029 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 167.1 171.6 33.37 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.519 1.137 . . . . 0.0 110.974 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . 0.467 HG21 ' CD1' ' A' ' 94' ' ' LEU . 63.0 t -104.74 134.78 45.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.451 0.736 . . . . 0.0 109.282 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . 0.467 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 16.9 m -106.73 171.91 1.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 109.27 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 28.0 mt-30 -108.49 115.87 30.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 110.261 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 84' ' ' ASN . . . . . 0.405 ' O ' ' O ' ' A' ' 91' ' ' ALA . 3.8 t30 -119.15 83.67 2.07 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.146 . . . . 0.0 109.306 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 28.8 t-20 -91.59 35.67 0.95 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 26.5 mmtm -100.68 -67.79 0.84 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 0.0 109.242 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . 0.412 ' CG2' ' H ' ' A' ' 88' ' ' ARG . 20.6 m -54.85 -59.41 2.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.285 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 88' ' ' ARG . . . . . 0.412 ' H ' ' CG2' ' A' ' 87' ' ' VAL . 3.4 mtt-85 -124.65 154.98 39.92 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.54 1.15 . . . . 0.0 110.322 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 5.4 mpt_? -55.99 -28.13 55.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 110.27 -179.948 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 90' ' ' PHE . . . . . 0.412 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 8.6 m-85 -134.51 70.73 1.44 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.55 1.156 . . . . 0.0 110.953 -179.943 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 91' ' ' ALA . . . . . 0.405 ' O ' ' O ' ' A' ' 84' ' ' ASN . . . -125.73 131.5 52.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.318 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . 0.574 ' N ' ' CD1' ' A' ' 92' ' ' PHE . 0.9 OUTLIER -126.8 141.93 51.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 111.046 179.962 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 93' ' ' GLU . . . . . 0.467 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 4.2 tt0 -99.95 145.22 28.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 110.304 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . 0.472 HD21 ' CD1' ' A' ' 104' ' ' LEU . 2.5 mm? -101.2 112.81 25.4 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 109.316 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 20.6 mmtt -84.12 113.37 21.0 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.547 1.154 . . . . 0.0 109.268 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 1.7 mtp -99.28 175.05 6.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 110.974 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -105.87 -13.87 15.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 110.313 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -88.63 40.91 0.99 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.327 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 99' ' ' LYS . . . . . 0.504 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.1 OUTLIER 47.29 85.96 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.135 . . . . 0.0 109.291 179.966 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 100' ' ' SER . . . . . 0.504 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 1.7 m 159.29 171.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.97 -179.956 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 101' ' ' SER . . . . . 0.455 ' CB ' ' O ' ' A' ' 94' ' ' LEU . 1.5 p -165.11 145.49 7.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.445 1.091 . . . . 0.0 110.007 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . 0.521 ' CE2' HG12 ' A' ' 73' ' ' ILE . 32.2 m-85 -101.14 150.37 23.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 111.044 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -107.36 97.72 7.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.133 . . . . 0.0 109.302 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . 0.565 ' HB3' ' CE2' ' A' ' 92' ' ' PHE . 5.0 mp -93.28 157.98 15.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.471 1.107 . . . . 0.0 109.343 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -162.27 147.36 12.6 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 106' ' ' ALA . . . . . 0.459 ' CB ' ' HB3' ' A' ' 111' ' ' GLU . . . -122.17 178.84 4.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.471 1.107 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 22.6 m-20 -88.44 -31.06 18.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.285 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 56.9 m -127.64 159.42 34.75 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 109.98 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 109' ' ' GLU . . . . . 0.444 ' O ' ' N ' ' A' ' 113' ' ' GLU . 8.5 pt-20 -53.95 -44.36 70.65 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.11 . . . . 0.0 110.267 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.418 ' CG1' ' H ' ' A' ' 111' ' ' GLU . 3.2 p -53.51 -62.74 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . 0.459 ' HB3' ' CB ' ' A' ' 106' ' ' ALA . 4.9 mt-10 -53.24 -19.54 3.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 110.327 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 112' ' ' MET . . . . . 0.426 ' HB3' ' O ' ' A' ' 109' ' ' GLU . 2.8 ttp -90.77 -31.39 16.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.437 1.086 . . . . 0.0 110.963 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 113' ' ' GLU . . . . . 0.444 ' N ' ' O ' ' A' ' 109' ' ' GLU . 8.6 pt-20 -86.21 -37.52 18.57 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.154 . . . . 0.0 110.31 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 2.3 mt-10 -47.0 -69.17 0.14 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.265 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 115' ' ' TRP . . . . . 0.587 ' CH2' ' HG2' ' A' ' 20' ' ' LYS . 95.7 m95 -51.3 -51.98 49.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 108.053 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 116' ' ' ILE . . . . . 0.455 HG12 ' CG1' ' A' ' 81' ' ' VAL . 11.8 mt -43.65 -33.06 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 109.33 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 117' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -88.11 -39.69 14.37 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 110.44 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 118' ' ' ILE . . . . . 0.446 HG21 ' N ' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -63.73 -59.63 3.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.144 . . . . 0.0 109.271 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.448 ' CD1' HD13 ' A' ' 94' ' ' LEU . 67.2 mt -54.29 -48.86 70.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 1.101 . . . . 0.0 109.301 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 120' ' ' ASN . . . . . 0.441 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 76.9 m-20 -61.64 -31.29 71.38 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 0.0 109.303 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -61.62 -61.63 2.38 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.489 1.118 . . . . 0.0 109.3 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 122' ' ' ILE . . . . . 0.586 HG12 ' CD2' ' A' ' 55' ' ' TYR . 4.4 mp -60.91 -26.14 37.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 0.0 109.277 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 123' ' ' LEU . . . . . 0.47 ' CD2' ' SG ' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -73.83 -53.13 10.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.315 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -68.39 -38.05 80.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 110.364 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 125' ' ' LEU . . . . . 0.41 HD11 ' N ' ' A' ' 125' ' ' LEU . 0.6 OUTLIER -69.82 -30.74 68.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 179.971 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 126' ' ' ASN . . . . . 0.433 ' ND2' ' O ' ' A' ' 122' ' ' ILE . 2.4 m-20 -61.92 -32.76 73.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.311 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.5 t80 -68.72 -40.06 80.13 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.463 1.102 . . . . 0.0 110.987 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 4.8 mt-10 -79.83 -26.11 40.58 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 110.311 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 180.0 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . 0.469 ' O ' ' CB ' ' A' ' 19' ' ' THR . 2.4 mt . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' THR . . . . . 0.519 ' O ' ' CB ' ' A' ' 20' ' ' LYS . 0.0 OUTLIER 168.64 171.82 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 110.397 179.984 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.562 ' HG2' ' CH2' ' A' ' 115' ' ' TRP . 0.0 OUTLIER 162.75 158.23 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 0.0 109.302 179.96 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . 0.423 ' N ' ' HG3' ' A' ' 20' ' ' LYS . 10.8 p-80 -139.96 173.02 11.94 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.562 1.164 . . . . 0.0 109.605 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 148.37 164.92 11.71 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.517 1.136 . . . . 0.0 111.014 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 48.0 m95 -96.01 118.99 33.7 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.641 ' CD1' ' CD1' ' A' ' 115' ' ' TRP . 7.2 mt -111.08 -176.53 2.98 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.52 1.138 . . . . 0.0 109.325 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . 0.552 ' CE1' ' HB3' ' A' ' 42' ' ' ARG . 25.5 m-85 -124.66 90.68 3.29 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.418 1.074 . . . . 0.0 110.971 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.492 ' NZ ' ' CD1' ' A' ' 102' ' ' TYR . 4.7 tttm -75.45 156.13 35.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 109.297 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.034 0 O-C-N 124.52 1.137 . . . . 0.0 110.992 -179.982 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . 0.552 ' HB3' ' CE1' ' A' ' 25' ' ' TYR . 0.0 OUTLIER -115.0 153.09 31.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 0.0 110.321 179.969 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -148.49 159.01 44.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 110.323 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 44' ' ' PHE . . . . . 0.583 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 8.7 t80 -83.12 102.79 12.07 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 110.969 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 45' ' ' PHE . . . . . 0.693 ' CD2' ' CD1' ' A' ' 57' ' ' LEU . 4.4 m-85 -81.8 102.45 10.81 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 111.003 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 46' ' ' HIS . . . . . 0.413 ' ND1' HD13 ' A' ' 65' ' ' ILE . 3.9 t-160 -108.52 122.41 46.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 109.575 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . 0.463 ' CD2' HD12 ' A' ' 122' ' ' ILE . 63.4 tp -90.03 128.97 36.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.14 . . . . 0.0 109.258 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 48' ' ' ILE . . . . . 0.449 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.3 OUTLIER -134.12 148.45 30.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.533 1.146 . . . . 0.0 109.315 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . 0.57 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 46.8 tt0 -89.18 135.93 33.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.507 1.129 . . . . 0.0 110.316 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.489 HD23 ' CB ' ' A' ' 54' ' ' SER . 1.6 mm? . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.305 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 54' ' ' SER . . . . . 0.489 ' CB ' HD23 ' A' ' 50' ' ' LEU . 33.6 p . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.007 -0.368 . . . . 0.0 110.007 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 55' ' ' TYR . . . . . 0.57 ' CE1' ' HB2' ' A' ' 49' ' ' GLN . 2.1 m-85 -121.02 172.03 8.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.45 1.094 . . . . 0.0 111.018 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . 0.448 ' HA ' ' CD2' ' A' ' 75' ' ' LEU . 26.7 m-20 -166.52 126.75 1.62 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 109.27 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.693 ' CD1' ' CD2' ' A' ' 45' ' ' PHE . 2.0 tm? -91.26 105.11 17.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 1.103 . . . . 0.0 109.336 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 58' ' ' ASN . . . . . 0.412 ' OD1' ' N ' ' A' ' 58' ' ' ASN . 0.7 OUTLIER -100.3 128.49 46.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 109.262 -179.968 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 59' ' ' PHE . . . . . 0.567 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 38.4 p90 -108.36 128.06 54.42 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 110.958 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 60' ' ' TYR . . . . . . . . . . . . . 29.4 m-85 -106.21 162.94 13.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 110.981 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . 0.411 ' HG2' ' N ' ' A' ' 62' ' ' ASP . 0.0 OUTLIER -61.0 -26.45 67.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.265 -179.988 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 62' ' ' ASP . . . . . 0.411 ' N ' ' HG2' ' A' ' 61' ' ' LYS . 6.2 m-20 -145.56 -163.62 1.76 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.259 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 63' ' ' GLU . . . . . 0.583 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 2.6 mt-10 -77.56 -52.87 8.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 110.311 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 6.0 mtpt -47.58 100.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . 0.452 ' O ' ' CB ' ' A' ' 66' ' ' SER . 0.5 OUTLIER -91.39 -142.19 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 109.301 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 66' ' ' SER . . . . . 0.452 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 3.0 t 82.21 -51.56 0.22 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.12 . . . . 0.0 109.966 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 12.0 mttm -67.8 -167.13 0.07 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.294 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 33.6 mt-10 -76.82 124.24 87.57 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 110.294 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 140.8 25.68 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.473 1.775 . . . . 0.0 110.981 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . 0.5 ' HB2' ' CE1' ' A' ' 59' ' ' PHE . 0.0 OUTLIER -48.16 -33.03 7.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 109.338 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.567 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -174.46 -169.59 36.69 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.516 1.135 . . . . 0.0 111.018 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 7.2 t -159.27 161.95 36.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 0.753 . . . . 0.0 110.005 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 73' ' ' ILE . . . . . 0.51 HG12 ' CD2' ' A' ' 102' ' ' TYR . 7.0 mt -117.21 116.22 51.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.546 1.154 . . . . 0.0 109.33 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 23.6 m-85 -77.85 80.34 4.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 111.023 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 75' ' ' LEU . . . . . 0.49 HD11 ' N ' ' A' ' 75' ' ' LEU . 0.1 OUTLIER -51.31 -21.61 2.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.296 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 10.6 t70 -62.47 -25.52 68.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.48 1.112 . . . . 0.0 109.268 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 77' ' ' SER . . . . . 0.417 ' O ' ' C ' ' A' ' 78' ' ' CYS . 0.9 OUTLIER -107.24 -33.8 7.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.586 1.178 . . . . 0.0 109.972 -179.985 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . 0.489 ' HB3' ' CD1' ' A' ' 123' ' ' LEU . 24.5 t -40.23 126.07 2.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 108.279 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -84.06 -37.74 21.71 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 111.028 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 167.82 171.01 33.3 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.516 1.135 . . . . 0.0 110.964 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 45.6 t -104.22 124.15 58.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.484 0.755 . . . . 0.0 109.263 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . 0.478 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 29.7 m -100.14 168.39 1.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.137 . . . . 0.0 109.294 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 23.7 mt-30 -101.64 145.26 29.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 110.339 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 84' ' ' ASN . . . . . 0.476 ' CB ' ' O ' ' A' ' 91' ' ' ALA . 40.6 t30 -122.34 178.13 5.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 109.336 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . 0.421 ' CG ' ' O ' ' A' ' 84' ' ' ASN . 8.6 m120 -174.84 -38.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.312 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 5.1 mmtm -49.16 -54.95 13.99 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 0.0 109.314 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 44.8 t -69.65 -71.84 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.301 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -128.24 155.99 43.67 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.563 1.165 . . . . 0.0 110.256 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -55.96 -57.58 11.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.557 1.161 . . . . 0.0 110.24 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 90' ' ' PHE . . . . . . . . . . . . . 10.2 m-85 -101.52 81.12 2.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 111.037 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 91' ' ' ALA . . . . . 0.476 ' O ' ' CB ' ' A' ' 84' ' ' ASN . . . -143.84 139.72 29.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.438 1.086 . . . . 0.0 109.321 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . 0.595 ' N ' ' CD1' ' A' ' 92' ' ' PHE . 0.5 OUTLIER -133.18 143.01 48.92 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.508 1.13 . . . . 0.0 111.005 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 93' ' ' GLU . . . . . 0.478 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 2.0 tt0 -99.96 142.43 31.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 110.337 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . 0.481 ' CD2' ' HG ' ' A' ' 104' ' ' LEU . 1.1 mm? -98.42 105.46 17.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 109.282 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . 0.452 ' CG ' HG11 ' A' ' 82' ' ' VAL . 12.0 mmtt -75.94 100.04 4.73 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.526 1.141 . . . . 0.0 109.334 179.941 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 69.9 mmm -88.69 166.43 14.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.113 . . . . 0.0 110.982 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 97' ' ' GLN . . . . . 0.404 ' O ' ' HG3' ' A' ' 97' ' ' GLN . 0.1 OUTLIER -102.29 -16.66 16.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.452 1.095 . . . . 0.0 110.28 -179.986 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 51.8 m-20 -85.96 44.51 1.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 109.308 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 99' ' ' LYS . . . . . 0.505 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.1 OUTLIER 45.1 87.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.294 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 100' ' ' SER . . . . . 0.505 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 0.3 OUTLIER 158.72 170.73 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.538 1.149 . . . . 0.0 110.008 179.954 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 101' ' ' SER . . . . . 0.404 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.3 OUTLIER -163.31 134.54 4.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.946 -179.999 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . 0.51 ' CD2' HG12 ' A' ' 73' ' ' ILE . 26.3 m-85 -94.72 141.83 28.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 0.0 111.043 179.959 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 25.6 tp -101.7 96.61 7.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 1.155 . . . . 0.0 109.311 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . 0.481 ' HG ' ' CD2' ' A' ' 94' ' ' LEU . 16.3 mt -90.97 153.96 19.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 109.301 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -163.57 129.64 3.17 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 109.332 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 106' ' ' ALA . . . . . 0.463 ' CB ' ' HB3' ' A' ' 111' ' ' GLU . . . -101.62 175.26 5.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 109.264 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -83.06 -36.24 25.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 0.0 109.319 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -121.75 162.95 19.91 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 0.0 109.991 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 109' ' ' GLU . . . . . 0.409 ' O ' ' HB3' ' A' ' 112' ' ' MET . 0.0 OUTLIER -55.57 -41.04 72.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 110.272 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.512 ' O ' ' N ' ' A' ' 113' ' ' GLU . 0.2 OUTLIER -59.47 -70.03 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 -179.999 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . 0.463 ' HB3' ' CB ' ' A' ' 106' ' ' ALA . 2.6 mt-10 -41.65 -28.05 0.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 110.29 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 112' ' ' MET . . . . . 0.457 ' CA ' ' HB2' ' A' ' 106' ' ' ALA . 3.3 ttp -80.18 -40.29 27.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.143 . . . . 0.0 111.013 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 113' ' ' GLU . . . . . 0.512 ' N ' ' O ' ' A' ' 110' ' ' VAL . 11.6 pt-20 -75.81 -37.89 58.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.141 . . . . 0.0 110.314 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 114' ' ' GLU . . . . . 0.467 ' CG ' HG22 ' A' ' 110' ' ' VAL . 2.7 mt-10 -49.61 -63.78 1.01 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.436 1.085 . . . . 0.0 110.321 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 115' ' ' TRP . . . . . 0.641 ' CD1' ' CD1' ' A' ' 24' ' ' LEU . 84.0 m95 -55.66 -51.75 66.17 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 116' ' ' ILE . . . . . 0.462 ' O ' ' HB2' ' A' ' 120' ' ' ASN . 20.3 mt -45.48 -25.85 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 117' ' ' THR . . . . . 0.428 ' O ' ' N ' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -90.9 -40.62 11.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 110.344 -179.966 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 118' ' ' ILE . . . . . 0.489 ' CG2' ' N ' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -62.61 -62.44 1.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.119 . . . . 0.0 109.315 180.0 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.489 ' N ' ' CG2' ' A' ' 118' ' ' ILE . 78.5 mt -53.27 -38.74 63.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.309 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 120' ' ' ASN . . . . . 0.462 ' HB2' ' O ' ' A' ' 116' ' ' ILE . 33.6 m-20 -70.58 -34.31 72.04 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.459 1.1 . . . . 0.0 109.314 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . 0.428 ' N ' ' O ' ' A' ' 117' ' ' THR . 0.3 OUTLIER -57.51 -64.36 0.92 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.267 -179.965 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 122' ' ' ILE . . . . . 0.491 ' CG2' ' HB2' ' A' ' 55' ' ' TYR . 4.8 mp -58.08 -26.24 28.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.135 . . . . 0.0 109.307 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 123' ' ' LEU . . . . . 0.489 ' CD1' ' HB3' ' A' ' 78' ' ' CYS . 0.2 OUTLIER -72.74 -56.79 4.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.28 -179.98 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 10.3 mm-40 -65.91 -39.98 91.05 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 110.281 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 125' ' ' LEU . . . . . 0.421 HD13 ' N ' ' A' ' 125' ' ' LEU . 1.0 OUTLIER -66.54 -30.02 70.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 179.989 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 126' ' ' ASN . . . . . 0.41 ' ND2' ' O ' ' A' ' 122' ' ' ILE . 1.8 m-20 -63.49 -35.21 79.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 3.9 t80 -68.78 -47.32 66.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 110.967 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 7.5 mt-10 -67.93 -24.01 65.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.104 . . . . 0.0 110.31 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 109.3 -179.993 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . 0.46 ' O ' ' CZ ' ' A' ' 55' ' ' TYR . 11.5 mt . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' THR . . . . . 0.49 ' HA ' ' CD1' ' A' ' 47' ' ' LEU . 0.0 OUTLIER 170.46 173.33 0.06 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 110.383 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.471 ' N ' ' OG1' ' A' ' 19' ' ' THR . 0.5 OUTLIER -179.29 172.25 1.23 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 109.336 179.985 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 5.5 p-80 -154.04 179.52 8.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.574 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 131.73 168.6 12.16 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.548 1.155 . . . . 0.0 111.041 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' TRP . . . . . 0.481 ' CZ2' ' HG3' ' A' ' 63' ' ' GLU . 77.7 m95 -82.37 151.16 26.77 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.001 -1.111 . . . . 0.0 108.001 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.591 ' HB2' ' CD1' ' A' ' 45' ' ' PHE . 6.9 mt -144.94 -176.97 5.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.286 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 11.4 m-85 -128.76 88.34 2.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 110.982 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -74.82 155.04 37.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 0.0 109.321 179.97 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.959 0 O-C-N 124.533 1.146 . . . . 0.0 111.001 179.962 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 1.2 ttt180 -103.99 139.17 39.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 110.317 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 6.1 mtt-85 -149.53 155.23 40.01 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.555 1.159 . . . . 0.0 110.301 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 44' ' ' PHE . . . . . 0.535 ' CG ' ' HA ' ' A' ' 63' ' ' GLU . 35.0 t80 -75.43 141.88 43.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 111.022 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 45' ' ' PHE . . . . . 0.591 ' CD1' ' HB2' ' A' ' 24' ' ' LEU . 6.9 m-85 -126.98 117.66 22.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.98 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 46' ' ' HIS . . . . . 0.421 ' ND1' HD11 ' A' ' 65' ' ' ILE . 1.9 t-160 -124.29 115.84 21.68 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 109.616 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . 0.49 ' CD1' ' HA ' ' A' ' 19' ' ' THR . 1.2 tm? -82.94 130.5 35.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.092 . . . . 0.0 109.247 -179.953 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 48' ' ' ILE . . . . . 0.446 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -131.49 146.38 33.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.277 179.978 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . 0.574 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 47.3 tt0 -83.5 135.79 34.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 110.305 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.489 ' CD2' ' C ' ' A' ' 55' ' ' TYR . 1.9 mm? . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 54' ' ' SER . . . . . 0.475 ' CB ' HD21 ' A' ' 50' ' ' LEU . 73.4 m . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.0 -0.371 . . . . 0.0 110.0 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 55' ' ' TYR . . . . . 0.597 ' CD2' HG12 ' A' ' 122' ' ' ILE . 7.1 m-85 -133.65 158.7 42.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 111.03 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 8.8 m-20 -147.26 129.08 15.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.162 . . . . 0.0 109.258 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.442 HD11 ' CZ3' ' A' ' 115' ' ' TRP . 39.7 tp -93.04 109.39 20.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.289 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 1.9 m-20 -111.1 122.69 48.52 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 109.334 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 59' ' ' PHE . . . . . 0.553 ' CE1' ' HB2' ' A' ' 70' ' ' LYS . 30.4 p90 -101.29 141.58 33.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.474 1.109 . . . . 0.0 110.979 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 60' ' ' TYR . . . . . 0.519 ' CZ ' ' HB ' ' A' ' 65' ' ' ILE . 18.8 m-85 -112.21 166.72 11.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 0.0 110.961 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 2.3 ptpt -64.71 -30.11 71.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 109.295 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 15.2 m-20 -147.69 174.11 12.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 109.283 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 63' ' ' GLU . . . . . 0.535 ' HA ' ' CG ' ' A' ' 44' ' ' PHE . 3.1 mt-10 -49.54 -65.21 0.6 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 110.303 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.413 ' C ' ' O ' ' A' ' 63' ' ' GLU . 0.1 OUTLIER -38.93 101.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.326 179.932 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . 0.519 ' HB ' ' CZ ' ' A' ' 60' ' ' TYR . 0.5 OUTLIER -93.49 -142.44 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.577 1.173 . . . . 0.0 109.264 -179.977 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 66' ' ' SER . . . . . 0.427 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 1.9 t 81.17 -54.66 0.3 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.979 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 9.4 mmtp -58.31 -168.43 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.106 . . . . 0.0 109.343 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -76.63 130.58 76.19 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.482 1.114 . . . . 0.0 110.299 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 159.06 41.87 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.502 1.79 . . . . 0.0 110.998 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . 0.553 ' HB2' ' CE1' ' A' ' 59' ' ' PHE . 0.1 OUTLIER -77.66 -28.69 51.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.362 179.926 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.46 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -175.84 170.35 43.26 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.445 1.09 . . . . 0.0 111.0 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -138.1 156.63 47.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 0.765 . . . . 0.0 110.008 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 73' ' ' ILE . . . . . 0.567 HG12 ' CD2' ' A' ' 102' ' ' TYR . 11.2 mt -113.04 103.77 15.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.47 1.106 . . . . 0.0 109.339 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 12.2 m-85 -63.82 76.92 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 110.985 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 75' ' ' LEU . . . . . 0.467 ' CD2' HG21 ' A' ' 73' ' ' ILE . 11.7 mt -51.87 -23.11 4.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.128 . . . . 0.0 109.279 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 1.7 p30 -62.09 -23.32 66.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.12 . . . . 0.0 109.334 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -106.76 -35.26 7.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 0.0 110.004 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . 0.477 ' HB3' ' CD1' ' A' ' 123' ' ' LEU . 36.9 t -42.34 135.41 2.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.439 1.087 . . . . 0.0 108.327 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 1.2 mmt -95.23 -42.1 8.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 111.041 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 178.6 171.08 41.49 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.479 1.112 . . . . 0.0 110.995 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . 0.477 ' CG1' HG12 ' A' ' 116' ' ' ILE . 34.0 t -107.1 133.8 50.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.493 0.761 . . . . 0.0 109.338 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . 0.47 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 17.4 m -105.06 170.81 1.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.311 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 41.3 mt-30 -108.05 141.69 39.36 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.113 . . . . 0.0 110.335 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 84' ' ' ASN . . . . . . . . . . . . . 57.7 t30 -143.98 110.48 5.54 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.146 . . . . 0.0 109.298 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 56.8 t-20 -111.51 33.15 4.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 109.327 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 25.5 mmtt -99.23 -68.35 0.81 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.124 . . . . 0.0 109.275 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 29.6 m -59.62 -56.08 19.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.117 . . . . 0.0 109.259 -179.951 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 88' ' ' ARG . . . . . 0.449 ' NH2' ' NH2' ' A' ' 89' ' ' ARG . 0.0 OUTLIER -126.47 161.92 26.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 110.296 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . 0.577 ' O ' ' CD1' ' A' ' 90' ' ' PHE . 0.9 OUTLIER -69.66 -16.41 63.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.456 1.097 . . . . 0.0 110.266 -179.985 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 90' ' ' PHE . . . . . 0.577 ' CD1' ' O ' ' A' ' 89' ' ' ARG . 22.8 m-85 -143.65 60.57 1.38 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.476 1.11 . . . . 0.0 110.982 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -113.61 129.78 56.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 109.304 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . 0.548 ' CE2' ' HB2' ' A' ' 104' ' ' LEU . 6.6 p90 -124.61 141.46 52.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.546 1.154 . . . . 0.0 110.988 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 93' ' ' GLU . . . . . 0.47 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 3.7 tt0 -102.65 144.23 31.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 0.0 110.27 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . 0.491 ' O ' ' CB ' ' A' ' 101' ' ' SER . 2.2 mm? -100.75 113.72 26.86 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 109.301 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 14.3 mmtt -85.13 110.32 18.9 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 96' ' ' MET . . . . . 0.541 ' SD ' ' CE2' ' A' ' 102' ' ' TYR . 2.7 mtp -95.85 149.91 21.0 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.442 1.089 . . . . 0.0 110.981 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 5.0 pt20 -62.07 -18.07 59.54 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 110.283 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 98' ' ' ASP . . . . . 0.461 ' O ' ' HB2' ' A' ' 99' ' ' LYS . 0.7 OUTLIER -91.79 27.55 2.04 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 109.313 179.981 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 99' ' ' LYS . . . . . 0.461 ' HB2' ' O ' ' A' ' 98' ' ' ASP . 8.6 mttt 70.38 -55.27 0.62 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 0.0 109.29 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 100' ' ' SER . . . . . 0.438 ' O ' ' O ' ' A' ' 99' ' ' LYS . 13.5 p -40.7 163.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 110.007 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 101' ' ' SER . . . . . 0.491 ' CB ' ' O ' ' A' ' 94' ' ' LEU . 1.0 OUTLIER -161.56 152.29 17.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.548 1.155 . . . . 0.0 109.985 180.0 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . 0.567 ' CD2' HG12 ' A' ' 73' ' ' ILE . 25.9 m-85 -107.58 147.47 30.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 110.994 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -108.53 105.36 14.96 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . 0.548 ' HB2' ' CE2' ' A' ' 92' ' ' PHE . 43.9 mt -111.81 164.43 13.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.279 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -163.11 138.53 6.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 109.28 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 106' ' ' ALA . . . . . 0.469 ' CB ' ' HB3' ' A' ' 111' ' ' GLU . . . -107.35 172.44 6.83 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.506 1.129 . . . . 0.0 109.293 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -78.52 -42.72 28.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 109.279 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 45.1 t -121.28 151.96 39.45 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.117 . . . . 0.0 110.033 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 109' ' ' GLU . . . . . 0.455 ' O ' ' N ' ' A' ' 113' ' ' GLU . 10.5 pt-20 -43.67 -45.88 7.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 110.28 -179.947 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.428 ' O ' ' HG2' ' A' ' 113' ' ' GLU . 2.1 p -52.7 -65.6 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 109.293 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . 0.469 ' HB3' ' CB ' ' A' ' 106' ' ' ALA . 3.0 mt-10 -49.8 -22.37 1.42 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 0.0 110.321 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 112' ' ' MET . . . . . 0.445 ' CA ' ' HB2' ' A' ' 106' ' ' ALA . 3.7 ttp -88.93 -30.63 18.68 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 110.967 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 113' ' ' GLU . . . . . 0.455 ' N ' ' O ' ' A' ' 109' ' ' GLU . 9.9 pt-20 -84.73 -39.61 18.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.09 . . . . 0.0 110.345 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 4.1 mt-10 -46.26 -60.12 2.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.297 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 115' ' ' TRP . . . . . 0.535 ' CD1' HD11 ' A' ' 24' ' ' LEU . 83.4 m95 -58.07 -54.97 40.95 Favored 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 116' ' ' ILE . . . . . 0.477 HG12 ' CG1' ' A' ' 81' ' ' VAL . 13.5 mt -42.52 -35.6 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 117' ' ' THR . . . . . 0.416 ' O ' ' HB2' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -85.57 -39.74 17.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 110.438 -179.996 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 118' ' ' ILE . . . . . 0.483 ' CG2' ' N ' ' A' ' 119' ' ' LEU . 0.8 OUTLIER -62.57 -60.93 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.309 179.96 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.483 ' N ' ' CG2' ' A' ' 118' ' ' ILE . 71.5 mt -54.26 -43.72 71.21 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 120' ' ' ASN . . . . . 0.408 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 44.8 m-20 -61.42 -43.69 98.42 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.316 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . 0.416 ' HB2' ' O ' ' A' ' 117' ' ' THR . 6.3 tptt -52.1 -60.66 2.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 122' ' ' ILE . . . . . 0.597 HG12 ' CD2' ' A' ' 55' ' ' TYR . 3.5 mp -59.33 -36.49 64.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 123' ' ' LEU . . . . . 0.477 ' CD1' ' HB3' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -61.23 -56.28 22.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 109.272 -179.997 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 3.6 mt-30 -63.42 -47.68 80.94 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 1.14 . . . . 0.0 110.288 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 125' ' ' LEU . . . . . 0.421 ' O ' ' N ' ' A' ' 128' ' ' GLU . 2.4 mp -58.86 -44.51 91.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 1.155 . . . . 0.0 109.331 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 126' ' ' ASN . . . . . 0.417 ' ND2' HG23 ' A' ' 122' ' ' ILE . 4.1 m-20 -47.78 -35.91 10.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.326 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.2 t80 -73.04 -30.01 63.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 111.014 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . 0.421 ' N ' ' O ' ' A' ' 125' ' ' LEU . 16.4 mt-10 -83.28 -21.36 33.29 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 110.315 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 179.999 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . 0.468 ' O ' ' CB ' ' A' ' 19' ' ' THR . 1.2 mt . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.347 -0.612 . . . . 0.0 109.347 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' THR . . . . . 0.468 ' CB ' ' O ' ' A' ' 18' ' ' ILE . 0.0 OUTLIER 169.0 165.8 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 110.44 -179.999 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.565 ' HG2' ' CH2' ' A' ' 115' ' ' TRP . 9.3 tttm -178.98 150.62 0.48 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 109.252 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 33.8 p-80 -149.06 136.67 20.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.14 . . . . 0.0 109.586 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 174.31 177.42 43.45 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.511 1.132 . . . . 0.0 110.935 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 25.9 m95 -104.49 114.21 28.29 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.005 -1.109 . . . . 0.0 108.005 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.654 ' CD1' ' CD1' ' A' ' 115' ' ' TRP . 6.1 mt -108.81 177.15 4.86 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.544 1.153 . . . . 0.0 109.269 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 3.0 m-85 -116.52 92.62 3.93 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 110.989 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 2.8 ttpp -77.37 152.58 34.36 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.492 1.12 . . . . 0.0 109.302 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.002 0 O-C-N 124.442 1.089 . . . . 0.0 111.011 179.988 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 43.9 ttp180 -89.02 135.01 33.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 110.276 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -145.38 162.78 36.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.452 1.095 . . . . 0.0 110.327 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 44' ' ' PHE . . . . . 0.607 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 12.6 t80 -90.52 102.64 15.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 111.017 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 45' ' ' PHE . . . . . 0.684 ' CD2' ' CD1' ' A' ' 57' ' ' LEU . 3.8 m-85 -81.92 102.28 10.79 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 110.976 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 46' ' ' HIS . . . . . 0.41 ' ND1' HD12 ' A' ' 65' ' ' ILE . 2.1 t-160 -108.15 114.05 27.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 109.593 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 54.4 tp -81.0 134.76 35.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.43 1.082 . . . . 0.0 109.253 -179.958 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 48' ' ' ILE . . . . . 0.451 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.2 OUTLIER -139.05 148.09 24.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 109.322 179.967 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . 0.585 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 49.3 tt0 -87.94 133.03 34.02 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.134 . . . . 0.0 110.254 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.491 HD22 ' CB ' ' A' ' 54' ' ' SER . 1.3 mm? . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 0.0 109.28 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 54' ' ' SER . . . . . 0.491 ' CB ' HD22 ' A' ' 50' ' ' LEU . 68.9 m . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.014 -0.365 . . . . 0.0 110.014 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 55' ' ' TYR . . . . . 0.585 ' CE1' ' HB2' ' A' ' 49' ' ' GLN . 1.7 m-85 -118.72 169.6 9.69 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.496 1.123 . . . . 0.0 111.047 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . 0.467 ' HA ' ' CD2' ' A' ' 75' ' ' LEU . 25.0 m-20 -164.44 124.4 2.0 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.684 ' CD1' ' CD2' ' A' ' 45' ' ' PHE . 2.5 tm? -91.24 113.45 25.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.29 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 19.1 m-20 -106.16 120.22 41.25 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 59' ' ' PHE . . . . . 0.553 ' CE1' ' HB2' ' A' ' 70' ' ' LYS . 29.9 p90 -92.82 122.28 35.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 111.013 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 60' ' ' TYR . . . . . . . . . . . . . 71.8 m-85 -105.82 164.13 12.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.129 . . . . 0.0 111.012 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 1.8 ttpt -73.25 -34.0 65.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.46 1.1 . . . . 0.0 109.284 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -137.23 178.34 7.16 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.119 . . . . 0.0 109.283 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 63' ' ' GLU . . . . . 0.607 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 2.7 mt-10 -63.61 -63.54 1.15 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 110.272 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.419 ' C ' ' O ' ' A' ' 63' ' ' GLU . 17.9 mttm -38.99 98.77 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 109.299 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . 0.469 ' O ' ' CB ' ' A' ' 66' ' ' SER . 0.5 OUTLIER -92.7 -140.58 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.307 -179.985 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 66' ' ' SER . . . . . 0.469 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.9 t 82.83 -51.02 0.17 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 1.127 . . . . 0.0 109.997 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 21.9 mttt -64.65 -165.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 11.0 mt-10 -83.48 128.81 62.62 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.554 1.159 . . . . 0.0 110.317 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 164.88 32.37 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.504 1.791 . . . . 0.0 110.967 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . 0.553 ' HB2' ' CE1' ' A' ' 59' ' ' PHE . 2.8 mmpt? -71.77 -16.74 62.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.335 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.545 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . 176.45 -145.02 7.25 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.453 1.096 . . . . 0.0 111.051 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 29.1 t 176.89 151.85 0.18 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.563 0.802 . . . . 0.0 109.997 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 73' ' ' ILE . . . . . 0.565 HG12 ' CD2' ' A' ' 102' ' ' TYR . 7.4 mt -108.98 113.15 43.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 74' ' ' PHE . . . . . 0.531 ' CD1' ' N ' ' A' ' 74' ' ' PHE . 2.3 m-30 -76.35 80.56 3.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 110.957 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 75' ' ' LEU . . . . . 0.479 HD13 ' N ' ' A' ' 75' ' ' LEU . 0.2 OUTLIER -51.58 -22.32 3.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 109.286 179.994 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 50.1 t0 -66.68 -16.28 64.1 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 109.283 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -114.51 -34.44 5.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 110.027 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . 0.524 ' HB3' ' CD1' ' A' ' 123' ' ' LEU . 3.8 t -43.73 137.75 2.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 108.274 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 3.2 mtp -94.72 -37.19 11.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 111.021 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 168.26 172.14 34.89 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.516 1.135 . . . . 0.0 110.952 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . 0.447 ' CG1' HG12 ' A' ' 116' ' ' ILE . 18.5 t -104.03 130.45 54.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.471 0.748 . . . . 0.0 109.284 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . 0.478 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 25.0 m -104.88 168.68 2.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.291 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 59.7 mt-30 -104.62 141.92 35.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.319 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 84' ' ' ASN . . . . . 0.414 ' O ' ' O ' ' A' ' 91' ' ' ALA . 0.8 OUTLIER -161.2 78.35 0.58 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.14 . . . . 0.0 109.317 179.976 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 1.9 m-20 -92.14 27.94 2.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.279 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 12.2 mmmt -102.26 -47.35 4.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.122 . . . . 0.0 109.3 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . 0.414 ' CG2' ' N ' ' A' ' 88' ' ' ARG . 26.8 m -60.0 -57.81 10.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.138 . . . . 0.0 109.323 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 88' ' ' ARG . . . . . 0.414 ' N ' ' CG2' ' A' ' 87' ' ' VAL . 20.6 ttm-85 -142.29 144.27 33.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 110.302 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . 0.41 ' HB3' ' CD2' ' A' ' 90' ' ' PHE . 18.5 mtt-85 -45.31 107.81 0.11 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.549 1.156 . . . . 0.0 110.31 179.95 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 90' ' ' PHE . . . . . 0.41 ' CD2' ' HB3' ' A' ' 89' ' ' ARG . 12.6 m-85 68.23 68.63 0.32 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.544 1.152 . . . . 0.0 111.018 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 91' ' ' ALA . . . . . 0.414 ' O ' ' O ' ' A' ' 84' ' ' ASN . . . -125.16 130.51 52.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.332 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . 0.591 ' N ' ' CD1' ' A' ' 92' ' ' PHE . 0.5 OUTLIER -124.11 141.59 51.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 111.003 179.998 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 93' ' ' GLU . . . . . 0.478 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 8.5 tt0 -99.73 145.09 28.05 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 110.278 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . 0.488 ' CD2' ' N ' ' A' ' 94' ' ' LEU . 1.0 OUTLIER -103.72 112.46 25.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.148 . . . . 0.0 109.282 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . 0.4 ' CG ' HG13 ' A' ' 82' ' ' VAL . 7.7 mmtt -82.74 129.02 34.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.556 1.16 . . . . 0.0 109.317 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 96' ' ' MET . . . . . 0.506 ' SD ' ' CE2' ' A' ' 102' ' ' TYR . 3.1 mtp -112.58 177.47 4.62 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.562 1.164 . . . . 0.0 111.001 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -111.43 -12.92 13.95 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.296 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 8.3 m-20 -91.8 28.28 1.84 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.135 . . . . 0.0 109.28 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 99' ' ' LYS . . . . . 0.521 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.5 OUTLIER 60.25 89.12 0.07 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.104 . . . . 0.0 109.299 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 100' ' ' SER . . . . . 0.521 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 0.9 OUTLIER 157.72 168.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 109.977 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 101' ' ' SER . . . . . 0.463 ' CB ' ' O ' ' A' ' 94' ' ' LEU . 0.3 OUTLIER -164.96 149.43 9.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 109.985 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . 0.565 ' CD2' HG12 ' A' ' 73' ' ' ILE . 24.5 m-85 -108.24 143.09 37.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 111.01 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -103.16 105.0 15.2 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.117 . . . . 0.0 109.306 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . 0.58 ' HB2' ' CE2' ' A' ' 92' ' ' PHE . 36.8 mt -99.9 160.2 14.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 109.321 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -163.61 136.06 5.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 1.097 . . . . 0.0 109.286 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 106' ' ' ALA . . . . . 0.481 ' CB ' ' C ' ' A' ' 111' ' ' GLU . . . -108.96 172.68 6.7 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 109.281 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 10.6 t70 -79.47 -33.85 41.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.331 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 3.5 m -127.94 158.87 36.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 110.024 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 109' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -51.06 -40.29 57.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 110.276 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.419 ' CG1' ' H ' ' A' ' 111' ' ' GLU . 7.7 p -59.12 -59.97 3.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.352 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . 0.481 ' C ' ' CB ' ' A' ' 106' ' ' ALA . 11.6 mt-10 -56.09 -16.81 5.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 0.0 110.325 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 112' ' ' MET . . . . . 0.452 ' CA ' ' HB2' ' A' ' 106' ' ' ALA . 3.2 ttp -90.57 -33.42 15.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.151 . . . . 0.0 111.011 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 113' ' ' GLU . . . . . . . . . . . . . 10.2 pt-20 -84.28 -35.4 23.38 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 0.0 110.259 -179.945 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -51.28 -64.79 0.7 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.547 1.154 . . . . 0.0 110.336 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 115' ' ' TRP . . . . . 0.654 ' CD1' ' CD1' ' A' ' 24' ' ' LEU . 93.2 m95 -55.66 -51.93 65.56 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.554 1.159 . . . . 0.0 108.029 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 116' ' ' ILE . . . . . 0.53 HG13 ' CD2' ' A' ' 92' ' ' PHE . 22.7 mt -45.5 -27.09 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.128 . . . . 0.0 109.31 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 117' ' ' THR . . . . . 0.416 ' N ' ' C ' ' A' ' 115' ' ' TRP . 0.9 OUTLIER -90.76 -40.73 11.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.107 . . . . 0.0 110.363 -179.964 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 118' ' ' ILE . . . . . 0.501 ' CG2' ' N ' ' A' ' 119' ' ' LEU . 0.6 OUTLIER -61.6 -63.38 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.317 179.991 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.501 ' N ' ' CG2' ' A' ' 118' ' ' ILE . 78.7 mt -50.59 -46.57 57.98 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.535 1.147 . . . . 0.0 109.3 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 120' ' ' ASN . . . . . 0.493 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 23.5 m-20 -63.19 -36.22 82.9 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.125 . . . . 0.0 109.308 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . 0.408 ' HB2' ' O ' ' A' ' 118' ' ' ILE . 0.2 OUTLIER -55.5 -67.51 0.28 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.404 1.065 . . . . 0.0 109.325 179.973 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 122' ' ' ILE . . . . . 0.544 HG12 ' CD2' ' A' ' 55' ' ' TYR . 3.4 mp -54.49 -22.71 9.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 109.329 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 123' ' ' LEU . . . . . 0.524 ' CD1' ' HB3' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -76.57 -53.31 8.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 109.288 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 9.3 mt-30 -67.23 -40.31 86.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.547 1.154 . . . . 0.0 110.301 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 125' ' ' LEU . . . . . 0.416 ' N ' ' CD1' ' A' ' 125' ' ' LEU . 0.2 OUTLIER -64.55 -33.6 76.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 109.306 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -61.89 -32.61 73.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.557 1.16 . . . . 0.0 109.296 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 6.3 t80 -68.6 -47.94 65.42 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.463 1.102 . . . . 0.0 111.014 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 5.6 mt-10 -68.39 -25.21 64.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 110.319 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 109.283 -179.984 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . 0.496 ' CD1' HD13 ' A' ' 125' ' ' LEU . 40.6 mt . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 18.1 p -148.89 163.49 37.3 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 110.416 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.522 ' HE3' ' CE2' ' A' ' 115' ' ' TRP . 16.5 tttp -173.15 158.81 3.75 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.5 1.125 . . . . 0.0 109.29 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 41.2 p-80 -152.37 143.93 23.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.438 1.086 . . . . 0.0 109.604 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 171.84 160.68 20.94 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.54 1.15 . . . . 0.0 110.985 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 44.4 m95 -83.68 112.24 19.87 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 108.033 -1.099 . . . . 0.0 108.033 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.521 HD11 ' CD1' ' A' ' 115' ' ' TRP . 9.1 mt -104.61 -176.59 3.12 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.113 . . . . 0.0 109.306 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 6.6 m-85 -128.25 91.69 3.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 110.981 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -76.31 155.79 33.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.273 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.993 0 O-C-N 124.495 1.122 . . . . 0.0 111.017 179.982 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 34.4 ttp180 -109.39 122.19 46.83 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 110.294 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 2.9 mtm-85 -130.35 162.25 29.49 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.547 1.154 . . . . 0.0 110.304 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 44' ' ' PHE . . . . . 0.549 ' CE1' ' HG2' ' A' ' 63' ' ' GLU . 44.2 t80 -87.64 106.01 17.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 0.0 110.99 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 45' ' ' PHE . . . . . . . . . . . . . 11.1 m-85 -93.86 111.93 23.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 1.153 . . . . 0.0 111.023 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 46' ' ' HIS . . . . . 0.441 ' CD2' ' N ' ' A' ' 47' ' ' LEU . 2.0 t-80 -106.34 143.29 34.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.55 1.157 . . . . 0.0 109.585 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . 0.441 ' N ' ' CD2' ' A' ' 46' ' ' HIS . 20.6 tp -102.64 133.77 47.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 109.289 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 48' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -141.3 143.27 28.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.268 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . 0.51 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 11.4 tt0 -94.58 124.45 38.62 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.108 . . . . 0.0 110.279 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 1.4 mm? . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 109.292 179.998 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.454 -0.253 0 N-CA-C 109.979 -0.378 . . . . 0.0 109.979 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 55' ' ' TYR . . . . . 0.584 ' CD2' HG12 ' A' ' 122' ' ' ILE . 1.9 m-85 -129.75 156.89 43.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.438 1.086 . . . . 0.0 111.024 -179.951 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 22.8 m-20 -143.75 125.21 14.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 109.292 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.536 HD11 ' CZ3' ' A' ' 115' ' ' TRP . 40.7 tp -92.14 103.47 15.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 109.329 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 58' ' ' ASN . . . . . 0.408 ' OD1' ' O ' ' A' ' 46' ' ' HIS . 32.5 p30 -95.03 149.17 21.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.105 . . . . 0.0 109.317 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 59' ' ' PHE . . . . . 0.495 ' CD2' ' HB2' ' A' ' 70' ' ' LYS . 6.8 p90 -126.8 132.89 50.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 110.972 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 60' ' ' TYR . . . . . . . . . . . . . 77.2 m-85 -114.69 171.72 7.47 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 110.977 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 4.3 pttt -71.14 -22.06 62.11 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.56 1.163 . . . . 0.0 109.285 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 82.3 m-20 -150.02 -176.22 5.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 63' ' ' GLU . . . . . 0.549 ' HG2' ' CE1' ' A' ' 44' ' ' PHE . 6.7 mt-10 -61.58 -58.25 8.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.451 1.095 . . . . 0.0 110.28 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.421 ' C ' ' O ' ' A' ' 63' ' ' GLU . 4.2 mtpt -38.85 108.23 0.08 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.462 1.101 . . . . 0.0 109.311 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . 0.455 ' CG2' ' O ' ' A' ' 63' ' ' GLU . 0.6 OUTLIER -103.98 -143.37 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 109.264 -179.961 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 66' ' ' SER . . . . . 0.426 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 4.0 t 79.44 -53.98 0.42 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 110.017 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 47.8 mmtt -61.5 -168.25 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.48 1.112 . . . . 0.0 109.343 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -82.77 122.23 78.16 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 110.326 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -178.78 4.4 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.527 1.804 . . . . 0.0 111.01 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . 0.495 ' HB2' ' CD2' ' A' ' 59' ' ' PHE . 1.2 mmtt -84.2 -22.92 30.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 109.318 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.461 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . 178.92 -144.65 6.35 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.563 1.164 . . . . 0.0 111.036 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 30.0 t 179.9 158.94 0.75 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 0.752 . . . . 0.0 109.997 -179.942 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 73' ' ' ILE . . . . . 0.559 HG12 ' CD2' ' A' ' 102' ' ' TYR . 3.7 mt -105.47 123.06 59.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 109.277 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 4.0 m-30 -79.46 83.59 5.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 110.994 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 75' ' ' LEU . . . . . 0.474 ' HB3' ' CD1' ' A' ' 123' ' ' LEU . 20.4 mt -62.44 -16.3 54.42 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.266 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 3.9 p-10 -69.57 -24.9 63.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.276 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 66.9 m -110.95 -26.89 9.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 110.048 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . 0.479 ' HB3' ' CD1' ' A' ' 123' ' ' LEU . 22.1 t -42.63 125.02 3.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 108.325 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 79' ' ' MET . . . . . 0.429 ' N ' ' O ' ' A' ' 95' ' ' LYS . 0.1 OUTLIER -77.84 -41.97 35.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 0.0 110.984 -179.967 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 169.48 178.44 40.7 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.457 1.098 . . . . 0.0 111.005 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . 0.465 ' CG1' HG12 ' A' ' 116' ' ' ILE . 3.4 t -105.54 134.98 45.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.547 0.792 . . . . 0.0 109.316 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . 0.506 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 29.1 m -117.87 162.05 16.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.319 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 1.3 mt-30 -110.69 130.56 55.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 110.293 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 84' ' ' ASN . . . . . 0.583 ' O ' ' CB ' ' A' ' 85' ' ' ASN . 7.2 m-20 -96.7 -86.83 0.32 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 109.32 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . 0.583 ' CB ' ' O ' ' A' ' 84' ' ' ASN . 0.4 OUTLIER 88.79 -25.71 0.08 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.55 1.156 . . . . 0.0 109.306 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 7.6 mmmt -67.03 -63.7 1.0 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.489 1.118 . . . . 0.0 109.263 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 56.8 t -44.99 -77.44 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.346 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 6.9 ptm180 -136.6 -176.34 4.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . 0.445 ' HB3' ' CD2' ' A' ' 90' ' ' PHE . 0.2 OUTLIER -77.48 132.08 38.26 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 110.309 179.984 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 90' ' ' PHE . . . . . 0.445 ' CD2' ' HB3' ' A' ' 89' ' ' ARG . 13.6 m-85 58.95 80.9 0.17 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 111.002 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -147.59 129.98 15.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 109.322 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . 0.545 ' CE2' ' HB2' ' A' ' 104' ' ' LEU . 7.5 p90 -130.51 140.74 50.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.127 . . . . 0.0 110.984 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 93' ' ' GLU . . . . . 0.506 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 1.6 tt0 -99.15 142.58 30.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 110.301 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . 0.464 ' CD1' HD13 ' A' ' 119' ' ' LEU . 3.1 mm? -102.23 98.06 8.26 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.544 1.152 . . . . 0.0 109.257 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . 0.429 ' O ' ' N ' ' A' ' 79' ' ' MET . 8.3 mmtt -66.95 127.96 34.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.288 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 96' ' ' MET . . . . . 0.427 ' HE2' ' N ' ' A' ' 78' ' ' CYS . 78.6 mmm -110.17 175.41 5.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 111.045 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -112.25 -16.33 13.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.103 . . . . 0.0 110.335 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -91.63 24.86 2.9 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 1.142 . . . . 0.0 109.264 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 99' ' ' LYS . . . . . 0.495 ' O ' ' CB ' ' A' ' 100' ' ' SER . 2.9 mttt 65.24 92.13 0.07 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.307 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 100' ' ' SER . . . . . 0.495 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 0.4 OUTLIER 159.44 165.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 110.01 179.979 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 1.4 p -163.27 135.87 5.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 109.952 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . 0.559 ' CD2' HG12 ' A' ' 73' ' ' ILE . 26.2 m-85 -100.25 119.49 38.46 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.446 1.091 . . . . 0.0 110.996 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 34.2 tp -84.58 94.64 8.64 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.495 1.122 . . . . 0.0 109.28 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . 0.545 ' HB2' ' CE2' ' A' ' 92' ' ' PHE . 80.7 mt -92.1 158.2 16.33 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.103 . . . . 0.0 109.295 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -162.62 130.23 3.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.425 1.078 . . . . 0.0 109.312 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 106' ' ' ALA . . . . . 0.467 ' CB ' ' HB3' ' A' ' 111' ' ' GLU . . . -100.11 167.87 10.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -77.54 -28.3 51.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 19.1 m -133.46 154.2 50.99 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 109.969 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 109' ' ' GLU . . . . . 0.428 ' O ' ' HB3' ' A' ' 112' ' ' MET . 4.4 pt-20 -47.01 -44.8 20.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 110.344 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.412 ' CG1' ' H ' ' A' ' 111' ' ' GLU . 3.7 p -54.87 -61.55 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 109.285 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . 0.467 ' HB3' ' CB ' ' A' ' 106' ' ' ALA . 4.2 mt-10 -54.69 -18.27 4.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.312 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 112' ' ' MET . . . . . 0.455 ' CA ' ' HB3' ' A' ' 106' ' ' ALA . 1.9 ttp -90.51 -32.9 16.15 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.124 . . . . 0.0 110.979 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 113' ' ' GLU . . . . . 0.404 ' HG2' ' O ' ' A' ' 110' ' ' VAL . 9.6 pt-20 -85.15 -35.3 21.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 110.284 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 114' ' ' GLU . . . . . 0.409 ' HG3' ' O ' ' A' ' 110' ' ' VAL . 1.7 mt-10 -50.85 -57.16 9.14 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.117 . . . . 0.0 110.274 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 115' ' ' TRP . . . . . 0.536 ' CZ3' HD11 ' A' ' 57' ' ' LEU . 90.0 m95 -62.76 -55.21 28.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 107.97 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 116' ' ' ILE . . . . . 0.473 ' O ' ' ND2' ' A' ' 120' ' ' ASN . 31.2 mt -43.53 -28.55 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 0.0 109.327 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 117' ' ' THR . . . . . 0.61 ' O ' ' HB2' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -85.14 -40.21 17.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.389 179.98 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 118' ' ' ILE . . . . . 0.48 HG13 ' CG2' ' A' ' 18' ' ' ILE . 0.8 OUTLIER -70.37 -52.37 30.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.107 . . . . 0.0 109.324 179.953 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.464 HD13 ' CD1' ' A' ' 94' ' ' LEU . 24.6 mt -55.85 -59.42 4.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.555 1.16 . . . . 0.0 109.328 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 120' ' ' ASN . . . . . 0.636 ' C ' ' OD1' ' A' ' 120' ' ' ASN . 19.1 p30 -59.94 -12.79 8.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.441 1.088 . . . . 0.0 109.295 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . 0.61 ' HB2' ' O ' ' A' ' 117' ' ' THR . 1.4 tptt -72.02 -70.31 0.34 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.551 1.157 . . . . 0.0 109.286 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 122' ' ' ILE . . . . . 0.584 HG12 ' CD2' ' A' ' 55' ' ' TYR . 4.7 mp -55.44 -31.1 27.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.539 1.149 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 123' ' ' LEU . . . . . 0.479 ' CD1' ' HB3' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -63.22 -34.51 77.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.463 1.102 . . . . 0.0 109.283 -179.999 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -87.34 -30.18 21.0 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 110.321 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 125' ' ' LEU . . . . . 0.496 HD13 ' CD1' ' A' ' 18' ' ' ILE . 6.4 mt -79.77 -23.62 42.05 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 0.0 109.285 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 126' ' ' ASN . . . . . 0.455 ' N ' ' O ' ' A' ' 122' ' ' ILE . 2.8 m-20 -68.83 -27.2 65.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 109.363 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -73.74 -44.23 56.85 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 110.961 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -78.3 -23.1 47.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.457 1.098 . . . . 0.0 110.269 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 0.0 109.324 179.992 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . 0.529 ' CD1' ' CD2' ' A' ' 125' ' ' LEU . 7.0 mt . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.311 -0.625 . . . . 0.0 109.311 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' THR . . . . . 0.498 ' HA ' ' CD1' ' A' ' 47' ' ' LEU . 0.0 OUTLIER 169.68 172.81 0.05 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 110.442 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.464 ' N ' ' OG1' ' A' ' 19' ' ' THR . 0.3 OUTLIER -177.79 168.53 2.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 28.6 p-80 -154.75 136.78 14.65 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.463 1.102 . . . . 0.0 109.608 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 174.9 160.06 22.23 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.472 1.107 . . . . 0.0 111.017 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' TRP . . . . . 0.502 ' CZ2' ' HG3' ' A' ' 63' ' ' GLU . 58.4 m95 -78.81 104.88 9.74 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 107.999 -1.111 . . . . 0.0 107.999 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.677 ' CD2' ' CD1' ' A' ' 115' ' ' TRP . 4.6 tp -107.19 160.82 15.3 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.535 1.147 . . . . 0.0 109.28 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . 0.47 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 57.3 m-85 -113.31 131.42 55.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 110.987 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 5.1 ttpt -111.93 149.17 32.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.321 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.976 0 O-C-N 124.503 1.127 . . . . 0.0 111.046 -179.987 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.259 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . 0.47 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 6.1 ttp180 -113.99 137.36 51.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 0.0 110.315 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.95 166.36 29.85 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.328 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 44' ' ' PHE . . . . . 0.533 ' CE1' ' HG2' ' A' ' 63' ' ' GLU . 38.6 t80 -89.49 96.37 10.68 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.135 . . . . 0.0 111.015 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 45' ' ' PHE . . . . . 0.68 ' CD2' ' CD1' ' A' ' 57' ' ' LEU . 3.5 m-85 -70.71 95.49 1.12 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 111.026 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 46' ' ' HIS . . . . . 0.423 ' ND1' HD12 ' A' ' 65' ' ' ILE . 3.7 t-160 -107.18 111.0 23.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 109.543 -179.95 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . 0.498 ' CD1' ' HA ' ' A' ' 19' ' ' THR . 1.2 tm? -84.44 143.61 29.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.281 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 48' ' ' ILE . . . . . 0.417 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -146.2 147.19 18.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.496 1.122 . . . . 0.0 109.354 179.978 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . 0.586 ' HG3' ' CE1' ' A' ' 55' ' ' TYR . 35.3 tt0 -89.39 112.97 24.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.46 1.1 . . . . 0.0 110.335 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.44 HD13 ' N ' ' A' ' 55' ' ' TYR . 1.4 mt . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.503 1.127 . . . . 0.0 109.334 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 3.5 m . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.0 -0.37 . . . . 0.0 110.0 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 55' ' ' TYR . . . . . 0.586 ' CE1' ' HG3' ' A' ' 49' ' ' GLN . 32.4 m-85 -129.5 158.45 39.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 110.998 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 7.9 m-20 -148.29 124.98 11.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 109.34 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.68 ' CD1' ' CD2' ' A' ' 45' ' ' PHE . 0.7 OUTLIER -91.76 102.84 15.45 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.456 1.098 . . . . 0.0 109.331 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 28.9 p30 -95.03 151.15 19.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 109.275 -179.954 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 59' ' ' PHE . . . . . . . . . . . . . 2.8 p90 -129.03 124.34 34.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.154 . . . . 0.0 110.969 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 60' ' ' TYR . . . . . 0.486 ' CD1' HG21 ' A' ' 65' ' ' ILE . 96.1 m-85 -106.01 144.48 32.67 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.14 . . . . 0.0 111.036 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 1.3 tttm -45.64 -26.95 0.69 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -140.56 -162.49 1.36 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.494 1.121 . . . . 0.0 109.282 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 63' ' ' GLU . . . . . 0.533 ' HG2' ' CE1' ' A' ' 44' ' ' PHE . 7.2 mt-10 -84.33 -33.93 23.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.108 . . . . 0.0 110.311 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 5.5 mtpt -60.47 100.69 0.11 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.507 1.129 . . . . 0.0 109.302 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . 0.486 HG21 ' CD1' ' A' ' 60' ' ' TYR . 0.5 OUTLIER -94.32 -143.45 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.549 1.156 . . . . 0.0 109.312 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 66' ' ' SER . . . . . 0.415 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 1.6 t 79.3 -54.51 0.43 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.469 1.106 . . . . 0.0 110.015 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 14.2 mttt -63.9 -166.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 109.282 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 27.2 mt-10 -79.86 123.48 83.74 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 110.341 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 171.08 19.04 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.52 1.8 . . . . 0.0 110.977 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 1.1 mmtt -78.5 -31.15 47.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 109.287 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -175.49 -149.71 7.52 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.506 1.128 . . . . 0.0 110.996 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 32.9 t 177.34 147.02 0.12 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.55 0.794 . . . . 0.0 110.036 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 73' ' ' ILE . . . . . 0.56 HG12 ' CE2' ' A' ' 102' ' ' TYR . 8.4 mt -91.85 128.22 43.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -84.36 77.05 10.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.562 1.164 . . . . 0.0 110.947 -179.951 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 75' ' ' LEU . . . . . 0.48 ' HB3' ' CD1' ' A' ' 123' ' ' LEU . 2.3 mt -51.51 -21.91 2.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -64.14 -24.2 67.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.432 1.083 . . . . 0.0 109.275 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 77' ' ' SER . . . . . 0.447 ' O ' ' C ' ' A' ' 78' ' ' CYS . 11.5 m -110.21 -29.27 8.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 109.976 -179.958 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . 0.475 ' HB3' ' CD1' ' A' ' 123' ' ' LEU . 48.9 t -38.9 128.79 1.59 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.435 1.084 . . . . 0.0 108.312 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 20.8 mmm -83.26 -37.67 23.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 111.013 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 159.41 161.37 11.16 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.547 1.155 . . . . 0.0 110.972 179.931 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . 0.483 ' CG2' ' CD1' ' A' ' 94' ' ' LEU . 35.8 t -95.68 133.2 37.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.462 0.742 . . . . 0.0 109.299 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . 0.499 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 35.0 m -107.56 168.57 3.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.465 1.103 . . . . 0.0 109.328 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 35.7 mt-30 -105.99 121.35 43.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 1.09 . . . . 0.0 110.295 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 84' ' ' ASN . . . . . . . . . . . . . 1.3 m-20 -106.08 170.58 7.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 109.344 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 4.5 p30 -151.48 -45.87 0.11 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 109.308 -179.938 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -45.42 -64.03 0.81 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.521 1.138 . . . . 0.0 109.3 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . 0.477 HG23 ' CD1' ' A' ' 103' ' ' LEU . 20.6 t -43.9 -68.2 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 2.8 mtt-85 -148.06 173.64 12.72 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 0.0 110.319 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 3.4 mmt180 -60.11 -51.63 68.8 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 110.33 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 90' ' ' PHE . . . . . 0.412 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 16.0 m-85 -112.35 77.2 1.03 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.441 1.088 . . . . 0.0 111.025 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -136.49 135.18 38.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.278 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . 0.623 ' N ' ' CD1' ' A' ' 92' ' ' PHE . 0.3 OUTLIER -132.38 144.09 50.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.135 . . . . 0.0 111.032 179.951 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 93' ' ' GLU . . . . . 0.499 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 4.0 tt0 -99.13 144.97 27.67 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.448 1.093 . . . . 0.0 110.289 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . 0.51 HD22 ' CD2' ' A' ' 104' ' ' LEU . 2.2 mm? -103.62 100.45 10.29 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.537 1.148 . . . . 0.0 109.344 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . 0.442 ' CG ' HG13 ' A' ' 82' ' ' VAL . 9.3 mmtt -68.61 90.34 0.39 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.163 . . . . 0.0 109.285 -179.951 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 96' ' ' MET . . . . . 0.571 ' HG3' ' CE2' ' A' ' 102' ' ' TYR . 68.3 mmm -90.17 142.7 27.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 111.002 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -98.7 -26.33 14.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 110.306 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 2.6 p-10 -62.83 -21.55 66.01 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.545 1.153 . . . . 0.0 109.261 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 99' ' ' LYS . . . . . . . . . . . . . 5.9 mtmm -156.04 -110.38 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 109.308 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 100' ' ' SER . . . . . 0.413 ' O ' ' O ' ' A' ' 96' ' ' MET . 28.7 t -111.19 -111.16 0.33 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.546 1.154 . . . . 0.0 109.977 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 5.8 p -158.38 152.72 24.28 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 110.011 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . 0.571 ' CE2' ' HG3' ' A' ' 96' ' ' MET . 50.9 m-85 -106.85 150.72 26.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.136 . . . . 0.0 111.019 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 103' ' ' LEU . . . . . 0.477 ' CD1' HG23 ' A' ' 87' ' ' VAL . 0.4 OUTLIER -103.3 101.45 11.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.294 -180.0 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . 0.597 ' HB3' ' CE2' ' A' ' 92' ' ' PHE . 3.9 mp -95.4 146.46 24.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 0.0 109.356 179.934 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -160.59 125.33 3.73 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.531 1.144 . . . . 0.0 109.337 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 106' ' ' ALA . . . . . 0.472 ' CB ' ' HB3' ' A' ' 111' ' ' GLU . . . -103.91 172.78 6.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 0.0 109.294 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -82.5 -31.5 29.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.329 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 28.7 t -125.23 151.57 45.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.014 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 109' ' ' GLU . . . . . . . . . . . . . 4.1 pt-20 -49.64 -41.19 41.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.298 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.431 ' CG1' ' H ' ' A' ' 111' ' ' GLU . 3.8 p -55.66 -62.3 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . 0.472 ' HB3' ' CB ' ' A' ' 106' ' ' ALA . 4.9 mt-10 -54.47 -18.83 4.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 110.293 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 112' ' ' MET . . . . . 0.412 ' SD ' ' HA ' ' A' ' 90' ' ' PHE . 2.5 ttp -89.93 -31.87 17.08 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.537 1.148 . . . . 0.0 110.989 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 113' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -86.99 -37.77 17.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.44 1.087 . . . . 0.0 110.271 -179.949 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 114' ' ' GLU . . . . . 0.406 ' HG3' ' O ' ' A' ' 110' ' ' VAL . 1.9 mt-10 -46.03 -67.46 0.28 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.437 1.086 . . . . 0.0 110.264 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 115' ' ' TRP . . . . . 0.677 ' CD1' ' CD2' ' A' ' 24' ' ' LEU . 89.6 m95 -53.7 -54.92 31.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 0.0 108.034 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 116' ' ' ILE . . . . . 0.5 HG13 ' CD2' ' A' ' 92' ' ' PHE . 11.0 mt -40.07 -34.7 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 179.938 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 117' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -87.21 -43.05 12.5 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.413 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 118' ' ' ILE . . . . . 0.481 HG23 ' N ' ' A' ' 119' ' ' LEU . 0.9 OUTLIER -60.58 -58.35 7.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.281 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.481 ' N ' HG23 ' A' ' 118' ' ' ILE . 75.4 mt -55.69 -47.5 76.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 109.305 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 120' ' ' ASN . . . . . 0.406 ' HA ' HD23 ' A' ' 123' ' ' LEU . 46.2 m-20 -58.99 -54.39 47.71 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.55 1.156 . . . . 0.0 109.301 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . 0.403 ' C ' ' O ' ' A' ' 120' ' ' ASN . 13.8 mttp -40.14 -58.57 1.44 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.275 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 122' ' ' ILE . . . . . 0.517 HG12 ' CG ' ' A' ' 55' ' ' TYR . 3.1 mp -59.69 -43.77 92.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 109.315 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 123' ' ' LEU . . . . . 0.48 ' CD1' ' HB3' ' A' ' 75' ' ' LEU . 0.0 OUTLIER -55.92 -56.01 25.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.334 179.964 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 12.9 mt-30 -65.55 -48.3 72.88 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.548 1.155 . . . . 0.0 110.297 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 125' ' ' LEU . . . . . 0.529 ' CD2' ' CD1' ' A' ' 18' ' ' ILE . 0.1 OUTLIER -57.63 -33.15 67.97 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.136 . . . . 0.0 109.33 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 126' ' ' ASN . . . . . 0.436 ' N ' ' O ' ' A' ' 122' ' ' ILE . 1.6 m-20 -59.56 -40.59 87.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.474 1.108 . . . . 0.0 109.321 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 5.4 t80 -66.23 -47.85 72.45 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.109 . . . . 0.0 111.002 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 5.1 mt-10 -67.61 -24.03 65.43 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 110.303 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 109.29 180.0 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . 0.453 ' N ' ' OH ' ' A' ' 55' ' ' TYR . 1.4 mt . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' THR . . . . . 0.448 ' CB ' ' O ' ' A' ' 18' ' ' ILE . 0.0 OUTLIER 170.23 170.98 0.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 110.44 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.562 ' HG2' ' CZ2' ' A' ' 115' ' ' TRP . 3.3 tttp 175.11 146.99 0.08 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.309 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . 0.498 ' N ' ' HG3' ' A' ' 20' ' ' LYS . 11.3 p-80 -143.3 169.72 17.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.583 1.177 . . . . 0.0 109.581 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 141.38 -179.45 19.55 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.51 1.131 . . . . 0.0 111.022 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 51.9 m95 -102.9 134.68 45.92 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 107.963 -1.125 . . . . 0.0 107.963 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.551 HD13 ' CD1' ' A' ' 115' ' ' TRP . 7.0 mt -126.1 -179.8 4.88 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.551 1.157 . . . . 0.0 109.282 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 3.6 m-85 -120.63 94.77 4.47 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 111.023 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 3.3 ttpt -78.65 149.85 32.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.987 0 O-C-N 124.503 1.127 . . . . 0.0 111.02 -179.999 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.336 -0.616 . . . . 0.0 109.336 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -80.28 117.04 20.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 110.287 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 1.3 mmt-85 -137.61 152.44 49.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 110.267 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 44' ' ' PHE . . . . . 0.588 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 6.5 t80 -80.57 128.71 33.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 110.998 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 45' ' ' PHE . . . . . 0.565 ' CZ ' HD23 ' A' ' 104' ' ' LEU . 25.0 m-85 -114.11 110.9 20.73 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 110.96 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 1.5 t-80 -106.92 140.01 40.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.126 . . . . 0.0 109.623 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.0 tp -102.97 131.67 49.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.125 . . . . 0.0 109.316 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 48' ' ' ILE . . . . . 0.439 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -137.78 145.22 29.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 109.274 179.995 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . 0.579 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 49.7 tt0 -84.41 132.86 34.53 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 110.312 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.482 HD21 ' CB ' ' A' ' 54' ' ' SER . 1.6 mm? . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 0.0 109.3 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 54' ' ' SER . . . . . 0.482 ' CB ' HD21 ' A' ' 50' ' ' LEU . 57.8 m . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.999 -0.371 . . . . 0.0 109.999 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 55' ' ' TYR . . . . . 0.579 ' CE1' ' HB2' ' A' ' 49' ' ' GLN . 1.8 m-85 -122.8 164.67 17.94 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.149 . . . . 0.0 111.02 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 7.1 m-20 -154.76 129.7 9.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.548 1.155 . . . . 0.0 109.254 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.577 HD11 ' CZ3' ' A' ' 115' ' ' TRP . 60.2 tp -93.35 102.15 14.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.303 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 1.3 m-20 -98.92 123.74 43.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.279 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 59' ' ' PHE . . . . . 0.558 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 19.4 p90 -102.57 137.66 40.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 111.002 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 60' ' ' TYR . . . . . 0.532 ' CZ ' ' HB ' ' A' ' 65' ' ' ILE . 13.0 m-85 -117.97 163.34 16.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 111.013 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -64.01 -30.86 71.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.116 . . . . 0.0 109.313 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -139.81 -166.74 2.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 63' ' ' GLU . . . . . 0.588 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 4.4 mt-10 -73.57 -31.84 63.83 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 110.255 -179.937 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -60.27 112.15 1.82 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.125 . . . . 0.0 109.311 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . 0.532 ' HB ' ' CZ ' ' A' ' 60' ' ' TYR . 0.6 OUTLIER -116.42 -143.62 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.555 1.159 . . . . 0.0 109.254 -179.968 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 66' ' ' SER . . . . . 0.422 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 3.6 t 80.01 -52.81 0.38 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 110.039 -179.922 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 16.2 mttt -69.48 -162.6 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.29 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 8.4 mt-10 -80.04 119.42 76.54 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.135 . . . . 0.0 110.289 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 69' ' ' PRO . . . . . 0.45 ' HB3' ' CZ ' ' A' ' 60' ' ' TYR . 18.4 Cg_endo -75.02 177.11 9.03 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.485 1.781 . . . . 0.0 111.011 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -75.58 -27.69 58.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 109.306 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.558 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -175.3 -155.8 13.32 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.463 1.102 . . . . 0.0 111.035 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 30.8 t -174.02 146.36 1.17 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 0.768 . . . . 0.0 109.993 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 73' ' ' ILE . . . . . 0.575 HG12 ' CE2' ' A' ' 102' ' ' TYR . 14.0 mt -96.19 121.16 46.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 74' ' ' PHE . . . . . 0.429 ' CD1' ' NZ ' ' A' ' 99' ' ' LYS . 4.2 m-85 -78.09 81.27 4.49 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.529 1.143 . . . . 0.0 111.049 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 75' ' ' LEU . . . . . 0.509 ' CD2' HG21 ' A' ' 73' ' ' ILE . 3.7 mt -54.87 -19.52 6.75 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.331 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 29.4 t0 -65.58 -33.0 74.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.282 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 1.4 m -99.11 -21.38 16.19 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.469 1.105 . . . . 0.0 109.996 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . 0.491 ' SG ' ' CD2' ' A' ' 123' ' ' LEU . 49.9 t -52.03 129.51 27.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.142 . . . . 0.0 108.283 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 2.7 mtt -92.17 -42.81 9.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 111.017 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 175.08 167.87 34.89 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.474 1.109 . . . . 0.0 110.985 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . 0.455 ' CG1' HG12 ' A' ' 116' ' ' ILE . 56.2 t -103.05 132.55 49.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.486 0.756 . . . . 0.0 109.308 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . 0.493 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 29.7 m -109.03 168.48 3.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 28.6 mt-30 -120.39 103.66 9.38 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 0.0 110.27 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 84' ' ' ASN . . . . . . . . . . . . . 10.5 t-20 -70.98 -67.58 0.5 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.446 1.091 . . . . 0.0 109.282 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 1.6 t-20 66.74 9.18 6.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.13 . . . . 0.0 109.279 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 9.4 mmtt -99.96 -48.07 4.8 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 109.313 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . 0.445 ' CG2' ' N ' ' A' ' 88' ' ' ARG . 24.1 m -73.16 -55.06 13.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 109.324 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 88' ' ' ARG . . . . . 0.497 ' CB ' ' HB3' ' A' ' 91' ' ' ALA . 0.7 OUTLIER -130.04 145.09 51.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.112 . . . . 0.0 110.314 179.954 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -47.23 -28.88 2.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 110.314 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 90' ' ' PHE . . . . . 0.419 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 13.5 m-85 -138.31 69.77 1.38 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.102 . . . . 0.0 110.943 -179.943 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 91' ' ' ALA . . . . . 0.497 ' HB3' ' CB ' ' A' ' 88' ' ' ARG . . . -126.1 129.17 48.56 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.476 1.11 . . . . 0.0 109.34 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . 0.564 ' CE2' ' HB2' ' A' ' 104' ' ' LEU . 2.2 p90 -124.17 145.33 49.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 111.01 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 93' ' ' GLU . . . . . 0.493 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 1.1 tt0 -104.18 142.4 34.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.142 . . . . 0.0 110.308 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . 0.513 ' CD2' ' HG ' ' A' ' 104' ' ' LEU . 1.2 mm? -102.49 97.36 7.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.28 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 21.1 mmtt -68.83 121.32 16.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 96' ' ' MET . . . . . 0.592 ' SD ' ' CE2' ' A' ' 102' ' ' TYR . 1.4 mtp -101.61 -177.7 3.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 0.0 110.997 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -106.64 -36.79 6.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 110.281 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -139.75 24.97 2.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 109.317 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 99' ' ' LYS . . . . . 0.45 ' O ' ' C ' ' A' ' 100' ' ' SER . 8.6 mtmt -146.82 54.23 1.1 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.48 1.112 . . . . 0.0 109.288 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 100' ' ' SER . . . . . 0.45 ' C ' ' O ' ' A' ' 99' ' ' LYS . 37.1 t 35.08 -118.66 0.1 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 110.02 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 101' ' ' SER . . . . . 0.474 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.7 OUTLIER -164.29 142.43 7.04 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 110.039 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . 0.592 ' CE2' ' SD ' ' A' ' 96' ' ' MET . 50.0 m-85 -90.4 167.0 12.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 111.035 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -129.45 101.68 6.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.12 . . . . 0.0 109.273 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . 0.565 HD23 ' CZ ' ' A' ' 45' ' ' PHE . 16.1 mt -107.26 166.71 10.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 0.0 109.28 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -162.98 137.91 6.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.319 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 106' ' ' ALA . . . . . 0.459 ' CB ' ' HB3' ' A' ' 111' ' ' GLU . . . -105.56 170.58 7.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.305 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -80.85 -32.96 34.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.308 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 72.7 m -126.91 148.72 50.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.143 . . . . 0.0 110.028 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 109' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -44.77 -40.92 6.48 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.495 1.122 . . . . 0.0 110.301 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.426 ' CG1' ' H ' ' A' ' 111' ' ' GLU . 4.7 p -56.97 -61.51 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 109.337 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . 0.459 ' HB3' ' CB ' ' A' ' 106' ' ' ALA . 6.1 mt-10 -54.33 -18.59 4.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 110.286 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 112' ' ' MET . . . . . 0.419 ' SD ' ' HA ' ' A' ' 90' ' ' PHE . 3.7 ttp -90.36 -32.18 16.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 111.032 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 113' ' ' GLU . . . . . . . . . . . . . 12.2 pt-20 -84.85 -34.05 22.72 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 110.266 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 114' ' ' GLU . . . . . 0.448 ' CB ' ' HE2' ' A' ' 20' ' ' LYS . 2.2 mt-10 -50.43 -65.94 0.47 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.584 1.177 . . . . 0.0 110.292 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 115' ' ' TRP . . . . . 0.577 ' CZ3' HD11 ' A' ' 57' ' ' LEU . 97.7 m95 -53.09 -48.51 67.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 108.052 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 116' ' ' ILE . . . . . 0.461 ' O ' ' ND2' ' A' ' 120' ' ' ASN . 12.2 mt -48.22 -28.14 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.273 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 117' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -90.29 -37.29 14.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 110.367 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 118' ' ' ILE . . . . . 0.486 HG23 ' CD1' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -68.64 -53.49 27.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.475 1.109 . . . . 0.0 109.248 -179.979 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.486 ' CD1' HG23 ' A' ' 118' ' ' ILE . 10.4 mp -57.89 -49.03 78.11 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 109.305 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 120' ' ' ASN . . . . . 0.461 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 55.7 m-20 -61.36 -27.79 68.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.312 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -66.21 -60.07 3.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 122' ' ' ILE . . . . . 0.506 HG12 ' CD2' ' A' ' 55' ' ' TYR . 4.7 mp -62.9 -21.49 28.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 109.295 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 123' ' ' LEU . . . . . 0.491 ' CD2' ' SG ' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -78.76 -53.9 6.65 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.134 . . . . 0.0 109.317 -179.984 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 14.0 mm-40 -66.88 -39.22 87.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 110.287 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 125' ' ' LEU . . . . . 0.417 HD13 ' N ' ' A' ' 125' ' ' LEU . 0.6 OUTLIER -66.93 -39.85 87.44 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.51 1.131 . . . . 0.0 109.268 -179.962 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 126' ' ' ASN . . . . . 0.443 ' ND2' ' O ' ' A' ' 122' ' ' ILE . 1.5 m-20 -51.6 -35.98 43.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 0.0 109.342 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.1 t80 -67.49 -40.37 85.23 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.49 1.119 . . . . 0.0 111.002 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 5.6 mt-10 -78.66 -23.52 45.68 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.13 . . . . 0.0 110.293 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 109.34 179.961 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . 0.446 ' O ' ' CB ' ' A' ' 19' ' ' THR . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' THR . . . . . 0.54 ' O ' ' CB ' ' A' ' 20' ' ' LYS . 0.0 OUTLIER 169.82 171.1 0.05 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 110.416 179.985 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.54 ' CB ' ' O ' ' A' ' 19' ' ' THR . 19.4 tttp 161.3 159.19 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 109.284 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . 0.422 ' N ' ' CG ' ' A' ' 20' ' ' LYS . 12.2 p-80 -140.2 169.04 18.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.13 . . . . 0.0 109.611 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 148.6 149.8 5.06 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.454 1.096 . . . . 0.0 111.022 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' TRP . . . . . 0.408 ' CH2' ' HA ' ' A' ' 62' ' ' ASP . 24.6 m95 -78.4 137.89 38.23 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 108.007 -1.109 . . . . 0.0 108.007 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.632 ' CD1' ' CD1' ' A' ' 115' ' ' TRP . 7.5 mt -127.9 -176.55 3.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.447 1.092 . . . . 0.0 109.313 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . 0.445 ' HB2' ' CB ' ' A' ' 105' ' ' ALA . 22.5 m-85 -121.32 87.96 2.85 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.479 1.112 . . . . 0.0 110.985 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 10.9 ttpt -75.36 154.56 37.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 1.132 . . . . 0.0 109.297 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.967 0 O-C-N 124.51 1.131 . . . . 0.0 110.983 -179.99 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 13.1 tptm . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -102.64 153.55 20.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 110.312 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 5.4 mtt-85 -148.88 165.8 30.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 110.315 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 44' ' ' PHE . . . . . 0.558 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 25.9 t80 -84.92 100.59 11.71 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 110.981 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 45' ' ' PHE . . . . . 0.672 ' CD2' ' CD1' ' A' ' 57' ' ' LEU . 2.7 m-85 -80.28 105.91 11.9 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.129 . . . . 0.0 110.997 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 2.0 t-160 -117.68 116.86 27.89 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.508 1.13 . . . . 0.0 109.575 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 52.3 tp -81.51 132.94 35.33 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.551 1.157 . . . . 0.0 109.274 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 48' ' ' ILE . . . . . 0.443 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -133.7 145.42 33.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.099 . . . . 0.0 109.351 179.975 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . 0.512 ' HG3' ' CE1' ' A' ' 55' ' ' TYR . 49.3 tt0 -91.91 117.92 30.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.533 1.146 . . . . 0.0 110.26 -179.949 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.503 ' CD2' ' C ' ' A' ' 55' ' ' TYR . 1.9 mm? . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.531 1.145 . . . . 0.0 109.326 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 68.8 m . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.009 -0.367 . . . . 0.0 110.009 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 55' ' ' TYR . . . . . 0.521 ' CD2' HG12 ' A' ' 122' ' ' ILE . 1.9 m-85 -128.14 158.85 36.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 110.982 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 4.9 m-20 -155.92 127.84 7.46 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.113 . . . . 0.0 109.308 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.672 ' CD1' ' CD2' ' A' ' 45' ' ' PHE . 1.5 tm? -91.83 102.4 14.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.133 . . . . 0.0 109.344 179.95 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 4.9 m-20 -95.6 128.15 42.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.297 -179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 59' ' ' PHE . . . . . 0.526 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 13.4 p90 -105.44 129.13 53.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 110.976 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 60' ' ' TYR . . . . . . . . . . . . . 68.9 m-85 -108.51 172.41 6.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 110.97 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 10.4 pttt -72.22 -28.79 63.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.286 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 62' ' ' ASP . . . . . 0.408 ' HA ' ' CH2' ' A' ' 23' ' ' TRP . 4.3 m-20 -143.77 -165.6 2.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 109.26 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 63' ' ' GLU . . . . . 0.558 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 5.3 mt-10 -77.61 -35.14 53.1 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 110.3 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.22 102.92 0.43 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.269 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . 0.444 ' O ' ' CB ' ' A' ' 66' ' ' SER . 0.5 OUTLIER -94.28 -143.14 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 0.0 109.311 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 66' ' ' SER . . . . . 0.444 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 1.1 t 81.21 -51.71 0.29 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 109.984 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 10.1 mttm -65.15 -170.21 0.05 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.469 1.106 . . . . 0.0 109.291 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 22.7 mt-10 -76.8 123.63 87.52 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.135 . . . . 0.0 110.326 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 153.25 41.59 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.495 1.787 . . . . 0.0 110.948 -179.947 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 1.1 mmtt -62.03 -33.43 74.36 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.271 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.526 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -175.97 -156.79 15.72 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.496 1.123 . . . . 0.0 111.009 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 31.3 t -169.02 143.45 3.06 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.508 0.77 . . . . 0.0 110.056 -179.952 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 73' ' ' ILE . . . . . 0.548 HG22 ' CE2' ' A' ' 102' ' ' TYR . 15.1 mt -92.04 101.12 12.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 109.355 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 25.4 m-85 -60.55 79.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.994 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 75' ' ' LEU . . . . . 0.477 ' HB3' ' CD1' ' A' ' 123' ' ' LEU . 8.6 mt -58.27 -16.91 15.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 1.09 . . . . 0.0 109.28 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -71.58 -13.76 61.88 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.293 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -115.73 -34.51 4.8 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.512 1.132 . . . . 0.0 109.991 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . . . . . . . . . 1.7 t -43.27 126.31 4.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 108.277 -179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 4.8 mtp -85.4 -27.02 26.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.459 1.099 . . . . 0.0 111.03 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 161.79 168.97 24.46 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.533 1.146 . . . . 0.0 110.993 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . 0.412 ' CG1' HG12 ' A' ' 116' ' ' ILE . 21.4 t -101.61 134.21 42.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.534 0.785 . . . . 0.0 109.293 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . 0.463 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 34.7 m -111.94 163.15 9.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 109.32 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 41.7 mt-30 -98.6 121.12 40.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 110.28 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 84' ' ' ASN . . . . . . . . . . . . . 62.7 t30 -115.06 88.91 2.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 0.0 109.271 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 3.7 m120 -96.57 17.61 15.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.136 . . . . 0.0 109.291 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 4.3 mmtt -85.05 -63.27 1.36 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.098 . . . . 0.0 109.268 -179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 61.0 t -64.46 -78.05 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -109.04 153.37 23.73 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 110.292 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.29 -58.32 6.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 110.328 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 90' ' ' PHE . . . . . . . . . . . . . 14.2 m-85 -104.08 79.47 1.62 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 110.984 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 91' ' ' ALA . . . . . 0.464 ' CB ' ' HB3' ' A' ' 105' ' ' ALA . . . -139.64 130.72 26.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.113 . . . . 0.0 109.309 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . 0.556 ' CG ' ' CG1' ' A' ' 116' ' ' ILE . 2.1 p90 -126.56 146.26 50.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 110.975 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 93' ' ' GLU . . . . . 0.463 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 0.9 OUTLIER -103.74 140.75 37.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 110.332 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . 0.486 ' CD1' HD13 ' A' ' 119' ' ' LEU . 1.3 mm? -98.15 102.06 13.71 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.473 1.108 . . . . 0.0 109.326 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . 0.448 ' CG ' HG11 ' A' ' 82' ' ' VAL . 20.1 mmtt -69.93 127.49 33.07 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.489 1.118 . . . . 0.0 109.281 -179.944 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 96' ' ' MET . . . . . 0.601 ' SD ' ' CE2' ' A' ' 102' ' ' TYR . 1.1 mtp -108.32 178.02 4.62 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.549 1.156 . . . . 0.0 111.013 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -113.63 -17.14 12.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 110.29 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 32.7 m-20 -92.21 25.14 3.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 109.261 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 99' ' ' LYS . . . . . 0.497 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.0 OUTLIER 64.36 92.03 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.309 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 100' ' ' SER . . . . . 0.497 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 0.4 OUTLIER 160.0 167.58 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.533 1.146 . . . . 0.0 110.024 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 2.3 p -164.52 149.74 10.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.1 . . . . 0.0 110.015 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . 0.601 ' CE2' ' SD ' ' A' ' 96' ' ' MET . 20.8 m-85 -109.26 133.12 53.44 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.113 . . . . 0.0 111.041 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 56.8 tp -90.08 94.55 9.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.262 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . 0.534 ' HB2' ' CE2' ' A' ' 92' ' ' PHE . 25.5 mt -94.03 152.79 18.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.122 . . . . 0.0 109.304 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . 0.464 ' HB3' ' CB ' ' A' ' 91' ' ' ALA . . . -163.88 130.1 3.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.105 . . . . 0.0 109.322 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 106' ' ' ALA . . . . . 0.487 ' HB1' ' CA ' ' A' ' 112' ' ' MET . . . -100.68 176.49 5.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 109.325 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -82.76 -31.03 28.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 109.325 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 18.8 m -131.68 157.1 44.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.142 . . . . 0.0 110.027 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 109' ' ' GLU . . . . . 0.414 ' O ' ' HB3' ' A' ' 112' ' ' MET . 0.0 OUTLIER -47.08 -46.02 22.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 110.318 -179.986 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.44 ' CG1' ' H ' ' A' ' 111' ' ' GLU . 2.6 p -54.47 -65.24 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . 0.465 ' HB3' ' CB ' ' A' ' 106' ' ' ALA . 5.3 mt-10 -50.28 -21.9 1.56 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 110.308 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 112' ' ' MET . . . . . 0.487 ' CA ' ' HB1' ' A' ' 106' ' ' ALA . 3.3 ttp -88.07 -32.25 18.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.555 1.159 . . . . 0.0 110.992 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 113' ' ' GLU . . . . . 0.413 ' N ' ' O ' ' A' ' 109' ' ' GLU . 7.8 pt-20 -84.81 -36.49 21.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 110.255 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 114' ' ' GLU . . . . . 0.433 ' CB ' ' HE2' ' A' ' 20' ' ' LYS . 5.1 mt-10 -52.13 -56.37 14.95 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.498 1.124 . . . . 0.0 110.259 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 115' ' ' TRP . . . . . 0.632 ' CD1' ' CD1' ' A' ' 24' ' ' LEU . 81.3 m95 -64.41 -55.87 18.11 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.554 1.159 . . . . 0.0 108.044 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 116' ' ' ILE . . . . . 0.556 ' CG1' ' CG ' ' A' ' 92' ' ' PHE . 12.0 mt -39.43 -29.81 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.289 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 117' ' ' THR . . . . . 0.679 ' O ' ' N ' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -85.99 -61.22 1.8 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 110.405 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 118' ' ' ILE . . . . . 0.502 ' O ' ' CD1' ' A' ' 122' ' ' ILE . 1.1 mp -44.37 -49.05 2.24 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.519 1.137 . . . . 0.0 109.355 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.486 HD13 ' CD1' ' A' ' 94' ' ' LEU . 63.1 mt -60.36 -58.59 7.87 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.104 . . . . 0.0 109.313 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 120' ' ' ASN . . . . . 0.656 ' C ' ' OD1' ' A' ' 120' ' ' ASN . 13.7 p30 -66.75 -8.83 30.94 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . 0.679 ' N ' ' O ' ' A' ' 117' ' ' THR . 18.5 tptt -77.31 -52.57 8.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.122 . . . . 0.0 109.302 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 122' ' ' ILE . . . . . 0.521 HG12 ' CD2' ' A' ' 55' ' ' TYR . 3.4 mp -68.62 -20.67 25.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.562 1.164 . . . . 0.0 109.328 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 123' ' ' LEU . . . . . 0.477 ' CD1' ' HB3' ' A' ' 75' ' ' LEU . 0.1 OUTLIER -73.57 -56.76 4.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.328 179.966 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 81.1 mm-40 -63.68 -31.03 72.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 110.296 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 125' ' ' LEU . . . . . 0.422 HD13 ' N ' ' A' ' 125' ' ' LEU . 7.5 mp -75.75 -37.54 59.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.128 . . . . 0.0 109.31 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 3.9 m-20 -61.81 -23.21 66.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 109.295 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 127' ' ' PHE . . . . . 0.434 ' C ' ' CD1' ' A' ' 127' ' ' PHE . 4.3 t80 -73.76 -51.37 16.7 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 110.97 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -61.78 -28.67 69.62 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.468 1.105 . . . . 0.0 110.306 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 109.283 -179.982 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . 0.445 ' N ' ' OH ' ' A' ' 55' ' ' TYR . 3.0 mt . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' THR . . . . . 0.435 ' CB ' ' O ' ' A' ' 18' ' ' ILE . 0.0 OUTLIER 170.02 169.55 0.06 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 110.399 179.991 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.506 ' HE3' ' CE2' ' A' ' 115' ' ' TRP . 34.2 tttp -176.34 158.48 1.87 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 109.341 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . 0.417 ' N ' ' HG2' ' A' ' 20' ' ' LYS . 16.7 p-80 -152.49 154.13 34.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.129 . . . . 0.0 109.642 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 156.77 172.88 24.55 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.483 1.114 . . . . 0.0 111.02 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' TRP . . . . . 0.504 ' CE3' ' HG2' ' A' ' 42' ' ' ARG . 79.8 m95 -84.67 141.64 30.47 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.034 -1.099 . . . . 0.0 108.034 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 5.4 mt -138.37 -176.86 4.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 109.346 179.95 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 14.8 m-85 -133.38 93.69 3.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.46 1.1 . . . . 0.0 110.993 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 28.1 ttpt -75.25 155.39 36.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.44 1.088 . . . . 0.0 109.343 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.991 0 O-C-N 124.531 1.144 . . . . 0.0 111.024 179.983 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.276 -0.638 . . . . 0.0 109.276 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . 0.504 ' HG2' ' CE3' ' A' ' 23' ' ' TRP . 0.4 OUTLIER -77.65 138.69 39.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.118 . . . . 0.0 110.261 -179.96 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -148.54 166.03 29.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 0.0 110.265 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 44' ' ' PHE . . . . . 0.567 ' CD1' ' HG2' ' A' ' 63' ' ' GLU . 46.6 t80 -100.34 107.1 18.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.122 . . . . 0.0 111.009 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 45' ' ' PHE . . . . . . . . . . . . . 22.9 m-85 -92.13 122.13 34.33 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.111 . . . . 0.0 110.966 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 46' ' ' HIS . . . . . 0.4 ' O ' ' OD1' ' A' ' 58' ' ' ASN . 2.0 t-160 -120.22 135.13 55.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.634 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 57.6 tp -96.48 129.55 43.83 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 0.0 109.305 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 48' ' ' ILE . . . . . 0.532 ' CG2' ' ND2' ' A' ' 58' ' ' ASN . 0.1 OUTLIER -134.77 145.03 33.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.495 1.122 . . . . 0.0 109.267 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . 0.577 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 52.2 tt0 -91.82 132.89 36.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 0.0 110.318 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.445 HD22 ' CB ' ' A' ' 54' ' ' SER . 1.4 mm? . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.555 1.16 . . . . 0.0 109.328 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 54' ' ' SER . . . . . 0.445 ' CB ' HD22 ' A' ' 50' ' ' LEU . 22.6 m . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.996 -0.372 . . . . 0.0 109.996 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 55' ' ' TYR . . . . . 0.599 ' CD2' HG12 ' A' ' 122' ' ' ILE . 2.1 m-85 -115.28 172.44 7.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 111.003 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . 0.422 ' ND2' HD11 ' A' ' 50' ' ' LEU . 11.8 m-20 -161.13 128.54 4.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 109.3 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.532 HD11 ' CZ3' ' A' ' 115' ' ' TRP . 20.9 tp -92.72 118.59 31.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 109.281 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 58' ' ' ASN . . . . . 0.532 ' ND2' ' CG2' ' A' ' 48' ' ' ILE . 33.1 p30 -113.44 156.17 23.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.519 1.137 . . . . 0.0 109.328 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 59' ' ' PHE . . . . . 0.553 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 30.0 p90 -134.55 128.58 33.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 111.012 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 60' ' ' TYR . . . . . 0.506 ' CZ ' ' HB ' ' A' ' 65' ' ' ILE . 74.2 m-85 -108.47 159.97 16.26 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.559 1.162 . . . . 0.0 110.98 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . 0.408 ' CG ' ' OD2' ' A' ' 62' ' ' ASP . 0.1 OUTLIER -57.6 -25.74 60.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 109.295 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 62' ' ' ASP . . . . . 0.408 ' OD2' ' CG ' ' A' ' 61' ' ' LYS . 1.4 m-20 -151.2 -175.39 5.14 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.102 . . . . 0.0 109.299 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 63' ' ' GLU . . . . . 0.567 ' HG2' ' CD1' ' A' ' 44' ' ' PHE . 36.1 mt-10 -65.77 -28.95 69.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 110.312 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 47.0 mttt -65.75 99.24 0.45 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.158 . . . . 0.0 109.304 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . 0.506 ' HB ' ' CZ ' ' A' ' 60' ' ' TYR . 0.4 OUTLIER -97.21 -142.55 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 0.0 109.282 179.985 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 3.3 t 78.33 -54.41 0.49 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 109.979 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 18.7 mmtt -66.0 -169.04 0.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 109.334 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 31.2 mt-10 -71.9 122.7 87.99 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 110.277 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 164.55 33.2 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.517 1.799 . . . . 0.0 111.018 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . 0.529 ' HB2' ' CE2' ' A' ' 59' ' ' PHE . 0.1 OUTLIER -74.21 -29.67 61.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.468 1.105 . . . . 0.0 109.309 179.966 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.553 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -178.9 167.82 38.33 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.485 1.116 . . . . 0.0 110.962 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -140.39 128.55 22.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.56 0.8 . . . . 0.0 110.014 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 73' ' ' ILE . . . . . 0.458 HG23 ' CD1' ' A' ' 75' ' ' LEU . 4.5 mt -81.0 131.76 33.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.328 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 13.9 m-85 -85.81 78.4 9.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 0.0 111.057 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 75' ' ' LEU . . . . . 0.461 ' N ' ' CD1' ' A' ' 75' ' ' LEU . 0.4 OUTLIER -50.78 -22.97 2.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 0.0 109.352 -179.982 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 10.8 t0 -63.05 -21.09 65.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.28 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 66.3 m -110.75 -27.38 8.91 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 109.994 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . 0.498 ' SG ' ' CD2' ' A' ' 123' ' ' LEU . 46.2 t -45.61 121.47 3.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 108.301 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 6.7 mtp -80.08 -43.72 21.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 110.956 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 172.52 170.01 35.82 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.512 1.133 . . . . 0.0 110.98 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 60.9 t -102.07 127.01 56.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.492 0.76 . . . . 0.0 109.252 -179.93 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . 0.505 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 18.8 m -99.51 174.92 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 3.2 mt-30 -117.99 122.03 42.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 110.281 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 84' ' ' ASN . . . . . . . . . . . . . 41.8 t30 -111.38 -60.82 1.79 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.483 1.115 . . . . 0.0 109.305 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 27.4 t-20 43.76 29.12 0.27 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.145 . . . . 0.0 109.312 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 40.7 mmtt -100.02 -50.91 3.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.271 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . 0.464 ' CG2' ' H ' ' A' ' 88' ' ' ARG . 1.2 m -62.07 -86.26 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 88' ' ' ARG . . . . . 0.464 ' H ' ' CG2' ' A' ' 87' ' ' VAL . 0.1 OUTLIER -108.64 145.94 34.16 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 0.0 110.332 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . 0.427 ' HB3' ' CE2' ' A' ' 90' ' ' PHE . 16.4 mmt85 -42.89 117.47 1.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.139 . . . . 0.0 110.275 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 90' ' ' PHE . . . . . 0.427 ' CE2' ' HB3' ' A' ' 89' ' ' ARG . 10.4 m-85 69.89 77.6 0.2 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 110.982 179.939 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -134.23 129.85 36.3 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 109.345 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . 0.571 ' CZ ' ' HB3' ' A' ' 104' ' ' LEU . 1.4 p90 -124.74 146.98 48.91 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.56 1.162 . . . . 0.0 111.0 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 93' ' ' GLU . . . . . 0.505 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 3.3 tt0 -103.37 143.14 33.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.552 1.157 . . . . 0.0 110.289 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . 0.472 ' CD1' HD22 ' A' ' 119' ' ' LEU . 1.7 mm? -100.88 110.03 22.04 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 0.0 109.312 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 14.0 mmtt -81.64 120.09 24.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.12 . . . . 0.0 109.326 179.956 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 59.5 mmm -107.72 170.52 7.93 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 110.998 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -102.49 -12.93 17.45 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.118 . . . . 0.0 110.315 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -90.96 34.23 0.92 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 0.0 109.323 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 99' ' ' LYS . . . . . 0.461 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.1 OUTLIER 50.96 85.05 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 109.319 179.991 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 100' ' ' SER . . . . . 0.461 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 3.8 p 162.93 159.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 110.048 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 101' ' ' SER . . . . . 0.424 ' CB ' ' O ' ' A' ' 94' ' ' LEU . 0.5 OUTLIER -158.98 140.22 13.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.132 . . . . 0.0 109.997 -179.95 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 69.7 m-85 -97.6 152.56 18.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 110.965 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -106.54 99.51 9.08 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.12 . . . . 0.0 109.273 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . 0.571 ' HB3' ' CZ ' ' A' ' 92' ' ' PHE . 4.7 mp -97.04 155.81 16.63 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.515 1.134 . . . . 0.0 109.244 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -163.56 131.21 3.52 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.457 1.098 . . . . 0.0 109.265 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 106' ' ' ALA . . . . . 0.454 ' CB ' ' HB3' ' A' ' 111' ' ' GLU . . . -102.52 176.36 5.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.51 1.131 . . . . 0.0 109.276 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 36.9 m-20 -85.71 -32.59 21.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.284 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 75.4 m -125.78 156.4 39.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.978 -179.944 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 109' ' ' GLU . . . . . 0.449 ' O ' ' N ' ' A' ' 113' ' ' GLU . 4.6 tt0 -50.54 -47.96 57.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 110.29 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.428 ' O ' ' HG2' ' A' ' 113' ' ' GLU . 2.3 p -52.46 -64.51 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.46 1.1 . . . . 0.0 109.281 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . 0.454 ' HB3' ' CB ' ' A' ' 106' ' ' ALA . 2.9 mt-10 -49.58 -24.39 2.13 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.427 1.079 . . . . 0.0 110.302 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 112' ' ' MET . . . . . 0.427 ' HB3' ' O ' ' A' ' 109' ' ' GLU . 3.5 ttp -86.52 -33.09 20.4 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.473 1.108 . . . . 0.0 110.986 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 113' ' ' GLU . . . . . 0.449 ' N ' ' O ' ' A' ' 109' ' ' GLU . 5.1 pt-20 -82.54 -38.12 24.21 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.129 . . . . 0.0 110.314 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -47.49 -59.69 3.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 110.252 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 115' ' ' TRP . . . . . 0.532 ' CZ3' HD11 ' A' ' 57' ' ' LEU . 88.9 m95 -58.3 -52.86 63.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.135 . . . . 0.0 108.01 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 116' ' ' ILE . . . . . 0.417 ' O ' ' ND2' ' A' ' 120' ' ' ASN . 10.8 mt -44.07 -27.4 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.129 . . . . 0.0 109.324 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 117' ' ' THR . . . . . 0.429 ' O ' ' HB2' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -90.2 -51.52 5.4 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.11 . . . . 0.0 110.363 179.982 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 118' ' ' ILE . . . . . 0.514 HG21 ' CD1' ' A' ' 119' ' ' LEU . 1.0 OUTLIER -54.85 -53.53 32.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 0.0 109.324 -179.977 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.514 ' CD1' HG21 ' A' ' 118' ' ' ILE . 7.4 mp -56.46 -57.33 12.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.4 1.063 . . . . 0.0 109.295 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 120' ' ' ASN . . . . . 0.455 ' O ' ' N ' ' A' ' 124' ' ' GLN . 20.7 m-20 -50.52 -47.83 57.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.265 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . 0.436 ' O ' ' N ' ' A' ' 125' ' ' LEU . 7.2 tptt -46.78 -69.8 0.12 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 0.0 109.309 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 122' ' ' ILE . . . . . 0.599 HG12 ' CD2' ' A' ' 55' ' ' TYR . 4.0 mp -49.86 -38.86 14.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 109.322 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 123' ' ' LEU . . . . . 0.498 ' CD2' ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -63.67 -30.53 71.62 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.537 1.148 . . . . 0.0 109.304 -179.967 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 124' ' ' GLN . . . . . 0.455 ' N ' ' O ' ' A' ' 120' ' ' ASN . 2.2 mm-40 -89.59 -29.46 18.85 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 110.316 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 125' ' ' LEU . . . . . 0.436 ' N ' ' O ' ' A' ' 121' ' ' LYS . 4.5 mt -79.59 -27.66 41.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 109.301 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 1.7 m-20 -66.4 -30.34 70.7 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.315 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.2 t80 -69.53 -38.57 77.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 111.013 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -80.53 -25.68 38.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.251 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 109.328 -179.996 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . 0.481 HD12 ' CD2' ' A' ' 125' ' ' LEU . 2.9 mt . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.269 -0.641 . . . . 0.0 109.269 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' THR . . . . . 0.462 ' O ' ' CB ' ' A' ' 20' ' ' LYS . 0.0 OUTLIER 169.5 171.96 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 110.391 179.985 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.486 ' NZ ' ' CE2' ' A' ' 115' ' ' TRP . 15.6 tttm 166.48 158.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . 0.412 ' N ' ' CG ' ' A' ' 20' ' ' LYS . 17.8 p-80 -141.29 169.2 18.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.601 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 146.68 163.91 10.72 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.487 1.117 . . . . 0.0 111.001 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 63.8 m95 -84.86 133.39 34.31 Favored 'General case' 0 C--N 1.324 -0.506 0 N-CA-C 107.964 -1.124 . . . . 0.0 107.964 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.566 HD21 ' CD1' ' A' ' 115' ' ' TRP . 7.5 tp -136.46 162.37 33.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.134 . . . . 0.0 109.262 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . 0.499 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 7.0 m-85 -112.33 121.11 43.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 110.989 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.421 ' HG3' ' CD2' ' A' ' 104' ' ' LEU . 0.5 OUTLIER -114.63 131.34 56.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.098 . . . . 0.0 109.32 179.978 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.048 0 O-C-N 124.544 1.153 . . . . 0.0 110.997 -179.993 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 14.0 mmtt . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.295 -0.631 . . . . 0.0 109.295 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . 0.499 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 23.7 ttp180 -78.53 115.31 18.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 110.259 -179.943 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . 0.459 ' N ' ' O ' ' A' ' 24' ' ' LEU . 0.0 OUTLIER -115.17 166.3 11.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 0.0 110.354 179.968 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 44' ' ' PHE . . . . . 0.523 ' CE1' ' HG2' ' A' ' 63' ' ' GLU . 31.1 t80 -88.73 95.09 10.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 110.977 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 45' ' ' PHE . . . . . 0.677 ' CD2' ' CD1' ' A' ' 57' ' ' LEU . 4.2 m-85 -73.84 100.0 3.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 110.986 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 1.7 t-160 -111.57 113.61 26.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.467 1.104 . . . . 0.0 109.59 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 50.2 tp -80.77 132.57 35.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 109.292 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 48' ' ' ILE . . . . . 0.44 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.2 OUTLIER -137.24 147.88 26.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.572 1.17 . . . . 0.0 109.254 -179.991 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . 0.525 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 41.4 tt0 -88.24 133.36 34.06 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.113 . . . . 0.0 110.265 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.501 HD22 ' CB ' ' A' ' 54' ' ' SER . 1.3 mm? . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.332 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 54' ' ' SER . . . . . 0.501 ' CB ' HD22 ' A' ' 50' ' ' LEU . 73.8 m . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 110.005 -0.368 . . . . 0.0 110.005 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 55' ' ' TYR . . . . . 0.554 ' CD2' HG12 ' A' ' 122' ' ' ILE . 2.0 m-85 -118.68 171.39 8.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.093 . . . . 0.0 111.003 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 21.2 m-20 -165.54 124.79 1.71 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.299 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.677 ' CD1' ' CD2' ' A' ' 45' ' ' PHE . 1.5 tm? -91.34 101.91 14.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.108 . . . . 0.0 109.318 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 1.9 m-20 -100.28 135.67 41.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.566 1.166 . . . . 0.0 109.312 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 59' ' ' PHE . . . . . 0.554 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 13.7 p90 -106.05 128.3 53.76 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.096 . . . . 0.0 110.993 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 60' ' ' TYR . . . . . . . . . . . . . 58.8 m-85 -105.85 139.55 40.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 111.006 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -45.96 -31.28 2.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.293 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -142.52 172.11 13.14 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 63' ' ' GLU . . . . . 0.523 ' HG2' ' CE1' ' A' ' 44' ' ' PHE . 6.8 mt-10 -53.76 -61.25 2.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 110.274 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.421 ' C ' ' O ' ' A' ' 63' ' ' GLU . 42.8 mttt -39.08 102.85 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.284 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . 0.442 ' CG2' ' O ' ' A' ' 63' ' ' GLU . 0.5 OUTLIER -95.65 -143.35 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.541 1.151 . . . . 0.0 109.277 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 66' ' ' SER . . . . . 0.41 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.5 t 78.63 -54.46 0.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 109.991 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 39.9 mttt -60.66 -172.95 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 -179.958 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 11.6 mt-10 -72.89 128.24 88.36 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 110.317 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 164.0 34.06 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.512 1.796 . . . . 0.0 110.973 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . 0.403 ' HB2' ' CE1' ' A' ' 59' ' ' PHE . 1.7 mmtt -81.28 -20.34 41.09 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.554 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . 175.36 160.67 23.54 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.529 1.143 . . . . 0.0 110.969 -179.96 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.9 p -133.3 141.44 47.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 0.739 . . . . 0.0 110.034 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 73' ' ' ILE . . . . . 0.471 ' CG2' HD21 ' A' ' 75' ' ' LEU . 23.3 mt -96.96 114.17 33.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 109.304 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 13.0 m-85 -72.62 75.05 1.09 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.552 1.158 . . . . 0.0 110.988 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 75' ' ' LEU . . . . . 0.471 HD21 ' CG2' ' A' ' 73' ' ' ILE . 7.2 mt -48.2 -26.48 1.95 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.546 1.154 . . . . 0.0 109.253 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 11.5 t0 -59.75 -34.39 72.91 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.567 1.167 . . . . 0.0 109.304 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 77' ' ' SER . . . . . 0.413 ' O ' ' C ' ' A' ' 78' ' ' CYS . 4.6 m -92.12 -35.74 13.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 0.0 110.027 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . 0.503 ' HB3' ' CD1' ' A' ' 123' ' ' LEU . 8.3 t -40.79 133.3 2.1 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 0.0 108.284 179.949 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 2.1 mtt -87.6 -41.6 13.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.441 1.088 . . . . 0.0 111.032 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 172.42 168.09 33.34 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.557 1.161 . . . . 0.0 111.003 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 5.8 t -102.19 128.5 54.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.479 0.752 . . . . 0.0 109.259 -179.942 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . 0.481 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 34.8 m -106.48 165.22 4.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.135 . . . . 0.0 109.266 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 57.9 mt-30 -99.83 143.63 29.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 110.33 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 84' ' ' ASN . . . . . 0.412 ' N ' ' O ' ' A' ' 91' ' ' ALA . 10.8 t30 -146.46 131.76 18.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.11 . . . . 0.0 109.287 -179.95 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 2.6 t30 -129.38 26.14 5.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.109 . . . . 0.0 109.259 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -87.61 -73.74 0.47 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.11 . . . . 0.0 109.319 179.96 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . 0.43 ' CG2' HD22 ' A' ' 103' ' ' LEU . 66.4 t -40.21 -80.36 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -136.34 179.18 6.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 110.314 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 8.1 mtt-85 -67.08 137.88 56.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 110.255 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 90' ' ' PHE . . . . . 0.544 ' CE1' ' HB3' ' A' ' 109' ' ' GLU . 24.1 m-85 58.74 81.61 0.16 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 111.003 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 91' ' ' ALA . . . . . 0.412 ' O ' ' N ' ' A' ' 84' ' ' ASN . . . -141.13 140.1 34.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.3 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . 0.584 ' N ' ' CD1' ' A' ' 92' ' ' PHE . 0.6 OUTLIER -139.72 142.52 36.85 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.134 . . . . 0.0 111.015 179.974 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 93' ' ' GLU . . . . . 0.481 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 5.2 tt0 -102.82 147.49 26.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 110.275 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . 0.459 ' CD2' ' N ' ' A' ' 94' ' ' LEU . 1.4 mm? -104.63 102.49 12.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 109.308 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . 0.422 ' CG ' HG12 ' A' ' 82' ' ' VAL . 11.6 mmtt -70.46 99.47 1.61 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 109.281 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 96' ' ' MET . . . . . 0.426 ' HE1' ' N ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -87.19 165.69 15.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 111.045 179.926 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -100.46 -13.2 18.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 0.0 110.262 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 3.1 t0 -86.93 45.39 1.26 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.279 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 99' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 43.61 77.34 0.07 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.448 1.093 . . . . 0.0 109.287 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 100' ' ' SER . . . . . 0.4 ' O ' ' HB2' ' A' ' 96' ' ' MET . 2.3 m 170.04 175.31 0.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.976 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -164.97 134.46 3.6 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 0.0 109.999 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . 0.402 ' CE2' HG12 ' A' ' 73' ' ' ILE . 23.3 m-85 -97.27 128.77 44.42 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 110.986 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 103' ' ' LEU . . . . . 0.43 HD22 ' CG2' ' A' ' 87' ' ' VAL . 23.4 tp -95.44 101.05 12.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.303 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . 0.448 ' HG ' ' CD2' ' A' ' 94' ' ' LEU . 32.6 mt -91.76 157.19 17.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -163.2 123.06 2.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.105 . . . . 0.0 109.311 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 106' ' ' ALA . . . . . 0.443 ' CB ' ' HB3' ' A' ' 111' ' ' GLU . . . -100.95 179.72 4.3 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.509 1.13 . . . . 0.0 109.323 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -88.43 -37.8 15.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 109.259 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 53.5 m -120.02 153.55 35.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.554 1.159 . . . . 0.0 110.0 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 109' ' ' GLU . . . . . 0.544 ' HB3' ' CE1' ' A' ' 90' ' ' PHE . 14.3 pt-20 -48.15 -46.66 34.75 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 110.34 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.434 ' CG1' ' H ' ' A' ' 111' ' ' GLU . 2.4 p -52.83 -66.46 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 109.292 179.962 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . 0.443 ' HB3' ' CB ' ' A' ' 106' ' ' ALA . 3.3 mt-10 -47.56 -23.58 0.68 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 110.319 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 112' ' ' MET . . . . . 0.42 ' HB3' ' O ' ' A' ' 109' ' ' GLU . 0.4 OUTLIER -88.9 -32.62 17.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 110.997 179.98 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 113' ' ' GLU . . . . . 0.47 ' N ' ' O ' ' A' ' 109' ' ' GLU . 7.0 pt-20 -81.09 -44.13 18.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 110.297 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 114' ' ' GLU . . . . . 0.461 ' N ' ' CG ' ' A' ' 113' ' ' GLU . 2.6 mt-10 -44.98 -64.34 0.73 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.561 1.163 . . . . 0.0 110.339 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 115' ' ' TRP . . . . . 0.566 ' CD1' HD21 ' A' ' 24' ' ' LEU . 63.9 m95 -51.89 -55.39 20.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 107.988 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 116' ' ' ILE . . . . . 0.455 ' O ' ' ND2' ' A' ' 120' ' ' ASN . 21.5 mt -44.59 -27.49 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 0.0 109.242 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 117' ' ' THR . . . . . 0.415 ' O ' ' HB2' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -90.29 -43.98 10.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.11 . . . . 0.0 110.397 -179.981 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 118' ' ' ILE . . . . . 0.473 ' CG2' ' N ' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -59.18 -62.41 1.04 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.506 1.129 . . . . 0.0 109.33 179.991 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.473 ' N ' ' CG2' ' A' ' 118' ' ' ILE . 77.8 mt -51.58 -52.95 43.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.452 1.095 . . . . 0.0 109.305 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 120' ' ' ASN . . . . . 0.455 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 20.8 m-20 -51.25 -50.92 58.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 109.332 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . 0.465 ' HB3' ' CD1' ' A' ' 18' ' ' ILE . 6.1 mptt -45.89 -64.55 0.71 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 122' ' ' ILE . . . . . 0.554 HG12 ' CD2' ' A' ' 55' ' ' TYR . 4.2 mp -55.43 -36.84 42.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.455 1.097 . . . . 0.0 109.25 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 123' ' ' LEU . . . . . 0.503 ' CD1' ' HB3' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -59.97 -60.1 4.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 109.288 -179.932 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 7.0 mt-30 -62.29 -43.93 97.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.449 1.093 . . . . 0.0 110.295 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 125' ' ' LEU . . . . . 0.481 ' CD2' HD12 ' A' ' 18' ' ' ILE . 6.0 mp -62.32 -34.06 75.89 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.536 1.147 . . . . 0.0 109.323 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 126' ' ' ASN . . . . . 0.425 ' ND2' HG23 ' A' ' 122' ' ' ILE . 2.5 m-20 -60.73 -33.2 72.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.535 1.147 . . . . 0.0 109.365 179.949 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -69.11 -39.41 78.96 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.472 1.107 . . . . 0.0 110.965 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -79.47 -24.77 42.15 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.511 1.132 . . . . 0.0 110.294 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.55 1.156 . . . . 0.0 109.316 179.979 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . 0.491 ' O ' ' CB ' ' A' ' 19' ' ' THR . 1.2 mt . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.273 -0.64 . . . . 0.0 109.273 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' THR . . . . . 0.491 ' CB ' ' O ' ' A' ' 18' ' ' ILE . 0.0 OUTLIER 167.45 171.29 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.534 1.147 . . . . 0.0 110.368 179.961 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.552 ' HG2' ' CZ2' ' A' ' 115' ' ' TRP . 0.0 OUTLIER -179.55 145.51 0.24 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 109.297 179.964 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . 0.416 ' N ' ' HG3' ' A' ' 20' ' ' LYS . 18.5 p-80 -153.82 128.89 9.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 109.578 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -175.54 162.91 32.47 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.543 1.152 . . . . 0.0 110.985 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' TRP . . . . . 0.411 ' CE3' ' HG2' ' A' ' 42' ' ' ARG . 81.7 m95 -73.48 119.44 17.71 Favored 'General case' 0 C--N 1.325 -0.465 0 N-CA-C 108.048 -1.093 . . . . 0.0 108.048 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.581 HD23 ' CD1' ' A' ' 115' ' ' TRP . 3.1 tp -122.55 172.5 8.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.279 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . 0.447 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 55.2 m-85 -122.8 104.17 9.11 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 110.985 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 18.4 ttpp -75.34 156.05 35.91 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . 0.415 ' N ' ' O ' ' A' ' 103' ' ' LEU . . . . . . . . 0 CA--C 1.53 0.97 0 O-C-N 124.484 1.115 . . . . 0.0 111.005 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . 0.447 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 0.0 OUTLIER -82.94 122.72 28.64 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.107 . . . . 0.0 110.274 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -133.4 164.04 28.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 110.295 179.942 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 44' ' ' PHE . . . . . 0.557 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 58.8 t80 -97.23 101.36 12.9 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.526 1.141 . . . . 0.0 111.019 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 45' ' ' PHE . . . . . 0.47 ' CD1' ' HB3' ' A' ' 24' ' ' LEU . 29.4 m-85 -84.2 111.82 19.71 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.132 . . . . 0.0 111.016 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 3.2 t-160 -109.3 129.24 55.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.139 . . . . 0.0 109.584 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . 0.424 ' CD2' ' HA ' ' A' ' 19' ' ' THR . 41.4 tp -98.02 134.45 41.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.447 1.092 . . . . 0.0 109.295 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 48' ' ' ILE . . . . . 0.407 HG22 ' ND2' ' A' ' 58' ' ' ASN . 0.0 OUTLIER -137.23 143.53 34.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.367 179.949 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . 0.585 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 42.0 tt0 -93.18 111.44 23.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.45 1.094 . . . . 0.0 110.297 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.272 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 6.6 t . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.074 -0.343 . . . . 0.0 110.074 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 55' ' ' TYR . . . . . 0.585 ' CE1' ' HB2' ' A' ' 49' ' ' GLN . 3.1 m-85 -109.73 159.05 17.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.149 . . . . 0.0 110.992 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 7.3 m-20 -146.1 131.21 18.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 109.323 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.576 HD11 ' CZ3' ' A' ' 115' ' ' TRP . 26.6 tp -91.72 101.67 14.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 58' ' ' ASN . . . . . 0.407 ' ND2' HG22 ' A' ' 48' ' ' ILE . 1.4 m-20 -105.15 122.46 45.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.325 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 59' ' ' PHE . . . . . 0.534 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 19.0 p90 -107.04 136.58 46.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 110.985 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 60' ' ' TYR . . . . . 0.559 ' CE2' ' HB ' ' A' ' 65' ' ' ILE . 8.7 m-85 -113.57 158.64 20.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 111.023 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 1.2 ttmt -55.57 -36.18 66.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.339 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -135.75 -178.65 5.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 179.959 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 63' ' ' GLU . . . . . 0.557 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 33.0 mt-10 -66.28 -42.95 87.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 110.359 179.91 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 51.6 mttt -60.09 98.31 0.06 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.441 1.088 . . . . 0.0 109.345 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . 0.559 ' HB ' ' CE2' ' A' ' 60' ' ' TYR . 0.4 OUTLIER -89.81 -142.5 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 -179.97 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 66' ' ' SER . . . . . 0.497 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.4 t 85.3 -46.61 0.07 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 109.998 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 28.4 mttt -73.51 -171.15 0.94 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.305 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -69.88 127.11 92.69 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 110.255 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 174.54 12.61 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.487 1.782 . . . . 0.0 111.03 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . 0.522 ' HB2' ' CD2' ' A' ' 59' ' ' PHE . 0.1 OUTLIER -90.04 -25.68 20.68 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.48 1.113 . . . . 0.0 109.272 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.534 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . 175.54 162.13 26.17 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.525 1.14 . . . . 0.0 110.974 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -137.63 123.85 20.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 0.758 . . . . 0.0 110.029 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 73' ' ' ILE . . . . . 0.577 HG12 ' CD2' ' A' ' 102' ' ' TYR . 3.4 mt -80.34 126.04 39.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 0.0 109.327 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 3.5 m-30 -75.79 77.45 2.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 111.03 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 75' ' ' LEU . . . . . 0.412 ' CD2' HG22 ' A' ' 73' ' ' ILE . 7.8 mt -53.04 -21.88 5.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 0.0 109.268 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 13.6 t70 -68.46 -22.81 64.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.268 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 67.9 m -107.77 -19.5 13.51 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.138 . . . . 0.0 109.999 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . 0.482 ' SG ' ' CD2' ' A' ' 123' ' ' LEU . 42.2 t -50.86 121.46 5.99 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 108.323 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 79' ' ' MET . . . . . 0.412 ' N ' ' O ' ' A' ' 95' ' ' LYS . 2.1 mtt -80.0 -28.52 39.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.149 . . . . 0.0 111.024 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 153.11 156.34 7.54 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.492 1.12 . . . . 0.0 111.007 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 40.4 t -87.11 139.95 16.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.44 0.729 . . . . 0.0 109.322 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . 0.505 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 17.6 m -112.85 170.09 4.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 109.349 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 34.7 mt-30 -104.98 137.0 43.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 0.0 110.29 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 84' ' ' ASN . . . . . . . . . . . . . 3.3 t30 -150.05 85.65 1.41 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.528 1.142 . . . . 0.0 109.294 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 8.2 p30 -94.83 26.75 3.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.319 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 5.7 mmmt -89.3 -53.95 4.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.113 . . . . 0.0 109.301 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . 0.471 ' CG2' ' N ' ' A' ' 88' ' ' ARG . 16.5 m -72.03 -54.64 16.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.546 1.154 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 88' ' ' ARG . . . . . 0.471 ' N ' ' CG2' ' A' ' 87' ' ' VAL . 5.9 ttm180 -132.17 129.69 40.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.438 1.086 . . . . 0.0 110.319 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . 0.455 ' C ' ' O ' ' A' ' 88' ' ' ARG . 0.1 OUTLIER -34.11 -37.59 0.05 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.1 . . . . 0.0 110.289 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 90' ' ' PHE . . . . . 0.439 ' N ' ' O ' ' A' ' 88' ' ' ARG . 13.9 m-85 -124.24 64.17 1.08 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 110.983 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 91' ' ' ALA . . . . . 0.464 ' CB ' ' HB3' ' A' ' 88' ' ' ARG . . . -118.1 128.66 54.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.342 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . 0.546 ' CZ ' ' HB3' ' A' ' 104' ' ' LEU . 1.4 p90 -128.57 141.3 51.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 110.974 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 93' ' ' GLU . . . . . 0.505 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 4.6 tt0 -99.35 142.14 31.22 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.513 1.133 . . . . 0.0 110.311 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . 0.483 ' CD1' HD21 ' A' ' 119' ' ' LEU . 1.8 mm? -100.33 110.75 22.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.516 1.135 . . . . 0.0 109.255 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . 0.412 ' O ' ' N ' ' A' ' 79' ' ' MET . 9.2 mmtt -81.84 120.87 25.73 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 109.314 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 31.2 mmm -111.73 166.99 10.7 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 1.153 . . . . 0.0 110.996 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -93.9 -15.21 25.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 110.321 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 98' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 99' ' ' LYS . 1.0 OUTLIER -86.47 42.96 1.03 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 109.303 179.976 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 99' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 98' ' ' ASP . 6.6 mttt 39.49 61.88 1.29 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.279 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 100' ' ' SER . . . . . . . . . . . . . 1.5 m -167.74 163.56 14.25 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 110.018 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 101' ' ' SER . . . . . 0.43 ' CB ' ' O ' ' A' ' 94' ' ' LEU . 0.3 OUTLIER -163.3 143.78 9.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.474 1.109 . . . . 0.0 109.998 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . 0.577 ' CD2' HG12 ' A' ' 73' ' ' ILE . 57.8 m-85 -103.82 154.76 19.23 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.529 1.143 . . . . 0.0 110.968 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 103' ' ' LEU . . . . . 0.415 ' O ' ' N ' ' A' ' 27' ' ' GLY . 25.9 tp -110.93 94.8 5.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.131 . . . . 0.0 109.329 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . 0.546 ' HB3' ' CZ ' ' A' ' 92' ' ' PHE . 5.9 mp -93.62 157.84 15.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.105 . . . . 0.0 109.309 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -160.82 132.56 5.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.53 1.144 . . . . 0.0 109.301 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 106' ' ' ALA . . . . . . . . . . . . . . . -105.13 177.71 4.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 0.0 109.329 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 57.6 t0 -90.37 -41.46 11.48 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 109.272 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 20.1 m -115.9 142.62 46.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.996 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 109' ' ' GLU . . . . . 0.444 ' O ' ' HB3' ' A' ' 112' ' ' MET . 1.3 pm0 -39.83 -50.43 2.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.457 1.098 . . . . 0.0 110.325 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.468 ' O ' ' N ' ' A' ' 113' ' ' GLU . 0.7 OUTLIER -50.57 -66.64 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.517 1.135 . . . . 0.0 109.318 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -44.91 -29.58 0.84 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.275 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 112' ' ' MET . . . . . 0.444 ' HB3' ' O ' ' A' ' 109' ' ' GLU . 2.5 ttp -82.72 -33.37 27.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 0.0 110.965 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 113' ' ' GLU . . . . . 0.468 ' N ' ' O ' ' A' ' 110' ' ' VAL . 8.0 pt-20 -81.2 -37.64 28.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.496 1.123 . . . . 0.0 110.3 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -47.94 -47.6 32.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 110.337 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 115' ' ' TRP . . . . . 0.581 ' CD1' HD23 ' A' ' 24' ' ' LEU . 90.0 m95 -71.11 -56.8 5.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 108.037 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 116' ' ' ILE . . . . . 0.445 ' O ' ' ND2' ' A' ' 120' ' ' ASN . 19.2 mt -40.49 -30.35 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.315 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 117' ' ' THR . . . . . 0.431 ' N ' ' C ' ' A' ' 115' ' ' TRP . 0.9 OUTLIER -88.71 -53.28 4.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 0.0 110.371 -179.996 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 118' ' ' ILE . . . . . 0.517 HG21 ' CD1' ' A' ' 119' ' ' LEU . 1.0 OUTLIER -51.97 -53.76 16.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.542 1.151 . . . . 0.0 109.317 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.517 ' CD1' HG21 ' A' ' 118' ' ' ILE . 7.7 mp -53.2 -58.49 6.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 109.284 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 120' ' ' ASN . . . . . 0.445 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 34.9 m-20 -54.24 -38.96 66.33 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.345 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . 0.423 ' HB2' ' O ' ' A' ' 117' ' ' THR . 9.4 tptt -53.46 -55.03 28.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.133 . . . . 0.0 109.286 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 122' ' ' ILE . . . . . 0.479 ' CG2' ' HB2' ' A' ' 55' ' ' TYR . 3.6 mp -64.18 -36.05 75.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 109.296 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 123' ' ' LEU . . . . . 0.492 ' HA ' ' ND2' ' A' ' 126' ' ' ASN . 0.0 OUTLIER -70.86 -18.75 62.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.324 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 124' ' ' GLN . . . . . 0.443 ' N ' ' O ' ' A' ' 120' ' ' ASN . 44.6 mt-30 -93.75 -26.18 17.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 110.317 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 125' ' ' LEU . . . . . 0.486 ' CD2' HD12 ' A' ' 18' ' ' ILE . 0.7 OUTLIER -92.21 -47.12 7.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.113 . . . . 0.0 109.257 -179.948 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 126' ' ' ASN . . . . . 0.495 ' OD1' ' N ' ' A' ' 127' ' ' PHE . 40.3 p-10 -49.26 -33.96 14.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 127' ' ' PHE . . . . . 0.495 ' N ' ' OD1' ' A' ' 126' ' ' ASN . 1.9 t80 -66.19 -42.11 89.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.127 . . . . 0.0 110.999 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 -79.96 -26.75 39.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.102 . . . . 0.0 110.315 -180.0 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.553 1.158 . . . . 0.0 109.313 179.957 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . 0.451 ' N ' ' OH ' ' A' ' 55' ' ' TYR . 1.1 mt . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' THR . . . . . 0.45 ' CB ' ' O ' ' A' ' 18' ' ' ILE . 0.0 OUTLIER 169.92 170.87 0.06 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.502 1.126 . . . . 0.0 110.392 -179.979 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.558 ' HG2' ' CZ2' ' A' ' 115' ' ' TRP . 0.0 OUTLIER -179.25 142.78 0.19 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.322 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . 0.435 ' N ' ' HG3' ' A' ' 20' ' ' LYS . 46.1 p-80 -143.24 140.62 30.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.607 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 162.3 167.12 22.26 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.513 1.133 . . . . 0.0 111.031 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 71.3 m95 -82.41 155.14 24.83 Favored 'General case' 0 C--N 1.324 -0.507 0 N-CA-C 108.005 -1.109 . . . . 0.0 108.005 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.426 ' CD2' ' O ' ' A' ' 105' ' ' ALA . 8.8 mt -147.22 -176.71 5.33 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.572 1.17 . . . . 0.0 109.3 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . 0.468 ' CE1' ' HB2' ' A' ' 42' ' ' ARG . 29.0 m-85 -129.72 84.79 2.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.102 . . . . 0.0 110.941 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.427 ' HG2' ' N ' ' A' ' 27' ' ' GLY . 0.9 OUTLIER -82.81 142.31 31.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.276 179.993 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . 0.427 ' N ' ' HG2' ' A' ' 26' ' ' LYS . . . . . . . . 0 CA--C 1.53 1.0 0 O-C-N 124.466 1.103 . . . . 0.0 111.053 179.953 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 1.9 tmtt? . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.241 -0.651 . . . . 0.0 109.241 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . 0.468 ' HB2' ' CE1' ' A' ' 25' ' ' TYR . 6.8 ttt180 -84.93 125.8 32.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.573 1.17 . . . . 0.0 110.282 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 2.5 mtm-85 -149.36 153.4 37.36 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 0.0 110.29 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 44' ' ' PHE . . . . . . . . . . . . . 32.2 t80 -78.99 139.63 38.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 110.96 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 45' ' ' PHE . . . . . . . . . . . . . 11.6 m-85 -128.36 111.47 13.37 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 110.964 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 46' ' ' HIS . . . . . 0.45 ' CD2' ' O ' ' A' ' 47' ' ' LEU . 1.6 t-160 -110.25 130.35 55.56 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.43 1.082 . . . . 0.0 109.557 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . 0.45 ' O ' ' CD2' ' A' ' 46' ' ' HIS . 57.3 tp -87.92 130.47 34.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 0.0 109.303 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 48' ' ' ILE . . . . . 0.441 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -136.25 144.62 32.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 -179.972 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . 0.574 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 25.1 tt0 -91.84 118.18 30.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 0.0 110.284 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 0.0 109.306 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 73.9 m . . . . . 0 N--CA 1.452 -0.348 0 N-CA-C 110.002 -0.37 . . . . 0.0 110.002 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 55' ' ' TYR . . . . . 0.574 ' CE1' ' HB2' ' A' ' 49' ' ' GLN . 2.0 m-85 -121.71 142.38 50.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 110.971 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 13.1 m-20 -133.54 132.48 40.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.28 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.43 HD11 ' CH2' ' A' ' 115' ' ' TRP . 33.7 tp -92.31 102.86 15.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.454 1.096 . . . . 0.0 109.327 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 5.5 m-20 -97.57 135.32 39.57 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.138 . . . . 0.0 109.324 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 59' ' ' PHE . . . . . 0.512 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 30.7 p90 -115.89 142.73 46.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.109 . . . . 0.0 111.01 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 60' ' ' TYR . . . . . 0.42 ' CD1' ' N ' ' A' ' 60' ' ' TYR . 15.4 m-85 -121.86 166.36 14.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.462 1.101 . . . . 0.0 110.962 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 1.2 ttpt -71.42 -29.52 64.99 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.118 . . . . 0.0 109.321 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 2.2 p30 -134.57 172.73 12.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 109.316 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 63' ' ' GLU . . . . . . . . . . . . . 15.1 mt-10 -64.64 -37.32 87.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 110.297 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 45.3 mttt -60.89 97.99 0.06 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 109.317 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . 0.439 ' O ' ' CB ' ' A' ' 66' ' ' SER . 0.5 OUTLIER -91.8 -141.7 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.14 . . . . 0.0 109.354 179.961 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 66' ' ' SER . . . . . 0.439 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.1 t 81.67 -55.03 0.26 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.46 1.1 . . . . 0.0 110.056 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 14.3 mttt -63.76 -163.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.112 . . . . 0.0 109.319 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -81.26 127.23 74.57 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 110.301 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -178.72 4.37 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.467 1.772 . . . . 0.0 110.959 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . 0.503 ' HB2' ' CE2' ' A' ' 59' ' ' PHE . 5.2 mmtt -93.5 -18.61 22.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.112 . . . . 0.0 109.33 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.512 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . 175.88 -154.46 17.31 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.456 1.098 . . . . 0.0 111.028 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 34.8 t -173.21 169.23 4.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.445 0.733 . . . . 0.0 109.963 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 73' ' ' ILE . . . . . 0.49 HG12 ' CD2' ' A' ' 102' ' ' TYR . 2.8 mt -120.4 123.81 71.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.451 1.095 . . . . 0.0 109.304 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 13.7 m-85 -76.73 79.24 3.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 111.012 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 75' ' ' LEU . . . . . . . . . . . . . 18.5 mt -53.75 -30.29 43.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.323 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 4.5 p-10 -63.54 -23.01 67.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.477 1.111 . . . . 0.0 109.283 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 4.8 m -104.05 -32.76 9.05 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.146 . . . . 0.0 110.028 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . 0.418 ' N ' ' HE1' ' A' ' 96' ' ' MET . 7.7 t -43.63 133.7 4.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.13 . . . . 0.0 108.278 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 3.8 mtp -86.74 -37.15 18.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 111.011 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 166.7 178.72 39.44 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.518 1.136 . . . . 0.0 110.992 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . 0.411 HG23 ' CB ' ' A' ' 119' ' ' LEU . 5.5 t -108.37 126.72 65.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.537 0.786 . . . . 0.0 109.285 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . 0.467 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 27.4 m -98.92 165.34 2.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.522 1.139 . . . . 0.0 109.295 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 6.1 mt-30 -107.12 133.24 52.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.464 1.102 . . . . 0.0 110.296 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 84' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -123.93 -170.64 2.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.152 . . . . 0.0 109.306 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . 0.406 ' HA ' ' O ' ' A' ' 88' ' ' ARG . 1.9 t-20 173.92 -34.76 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 109.314 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 14.0 mmtt -51.23 -23.9 3.87 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.137 . . . . 0.0 109.267 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . 0.479 ' CG2' ' N ' ' A' ' 88' ' ' ARG . 11.1 m -99.42 -54.32 6.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 109.321 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 88' ' ' ARG . . . . . 0.479 ' N ' ' CG2' ' A' ' 87' ' ' VAL . 1.8 ttm180 -147.84 131.92 17.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 110.31 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . 0.462 ' C ' ' O ' ' A' ' 88' ' ' ARG . 0.1 OUTLIER -34.18 -46.67 0.26 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 110.3 -179.992 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 90' ' ' PHE . . . . . 0.417 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 3.4 m-85 -115.04 78.39 1.16 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 111.015 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -135.83 130.34 33.79 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.27 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . 0.56 ' CE2' ' HB2' ' A' ' 104' ' ' LEU . 8.2 p90 -129.59 136.8 50.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.566 1.166 . . . . 0.0 111.026 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 93' ' ' GLU . . . . . 0.467 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 1.9 tt0 -98.87 142.05 30.88 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.136 . . . . 0.0 110.276 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . 0.475 ' CD1' HD22 ' A' ' 119' ' ' LEU . 2.9 mm? -97.82 104.13 16.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 109.325 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 14.5 mmtt -74.01 108.79 7.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.154 . . . . 0.0 109.34 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 96' ' ' MET . . . . . 0.578 ' HG3' ' CE2' ' A' ' 102' ' ' TYR . 79.5 mmm -98.31 161.17 13.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 110.938 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -93.63 -14.57 26.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.436 1.085 . . . . 0.0 110.245 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 56.2 m-20 -86.94 44.89 1.21 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.14 . . . . 0.0 109.329 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 99' ' ' LYS . . . . . 0.403 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.4 OUTLIER 41.49 80.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.112 . . . . 0.0 109.285 -179.99 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 100' ' ' SER . . . . . 0.403 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 5.6 t 166.22 170.43 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 109.963 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 1.8 p -165.11 138.91 4.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 109.997 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . 0.578 ' CE2' ' HG3' ' A' ' 96' ' ' MET . 10.8 m-85 -101.96 123.79 46.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 111.037 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -85.17 95.35 9.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.473 1.108 . . . . 0.0 109.273 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . 0.56 ' HB2' ' CE2' ' A' ' 92' ' ' PHE . 80.7 mt -91.97 160.1 15.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.11 . . . . 0.0 109.319 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . 0.426 ' O ' ' CD2' ' A' ' 24' ' ' LEU . . . -162.94 143.36 9.39 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 0.0 109.304 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 106' ' ' ALA . . . . . 0.457 ' HB1' ' CB ' ' A' ' 111' ' ' GLU . . . -109.15 169.71 8.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 109.308 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 30.6 m-20 -82.66 -15.92 50.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 109.327 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 73.4 m -144.71 163.88 32.66 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.116 . . . . 0.0 109.981 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 109' ' ' GLU . . . . . 0.402 ' O ' ' HB3' ' A' ' 112' ' ' MET . 15.1 pt-20 -55.84 -44.84 78.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.44 ' CG1' ' H ' ' A' ' 111' ' ' GLU . 5.4 p -55.76 -61.81 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 109.318 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . 0.457 ' CB ' ' HB1' ' A' ' 106' ' ' ALA . 13.3 mt-10 -54.05 -18.77 3.93 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 110.315 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 112' ' ' MET . . . . . 0.417 ' SD ' ' HA ' ' A' ' 90' ' ' PHE . 3.0 ttp -90.54 -32.67 16.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.138 . . . . 0.0 111.019 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 113' ' ' GLU . . . . . 0.401 ' HG2' ' O ' ' A' ' 110' ' ' VAL . 6.3 pt-20 -84.72 -34.5 22.91 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.467 1.104 . . . . 0.0 110.281 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 114' ' ' GLU . . . . . 0.41 ' HG3' ' O ' ' A' ' 110' ' ' VAL . 1.8 mt-10 -52.58 -56.93 11.86 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.438 1.086 . . . . 0.0 110.263 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 115' ' ' TRP . . . . . 0.558 ' CZ2' ' HG2' ' A' ' 20' ' ' LYS . 92.7 m95 -65.41 -56.34 13.06 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 108.017 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 116' ' ' ILE . . . . . 0.454 ' C ' ' O ' ' A' ' 115' ' ' TRP . 4.9 mt -36.06 -34.93 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.525 1.141 . . . . 0.0 109.366 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 117' ' ' THR . . . . . 0.612 ' O ' ' N ' ' A' ' 121' ' ' LYS . 1.0 OUTLIER -81.83 -66.84 0.84 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 110.43 179.937 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 118' ' ' ILE . . . . . 0.519 HG22 ' CD1' ' A' ' 119' ' ' LEU . 1.2 mp -39.23 -50.29 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.519 ' CD1' HG22 ' A' ' 118' ' ' ILE . 2.6 mp -54.56 -64.49 0.82 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.298 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 120' ' ' ASN . . . . . 0.588 ' C ' ' OD1' ' A' ' 120' ' ' ASN . 18.4 p30 -63.76 -10.41 19.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.446 1.091 . . . . 0.0 109.314 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . 0.612 ' N ' ' O ' ' A' ' 117' ' ' THR . 4.3 tptt -75.32 -56.54 4.62 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.327 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 122' ' ' ILE . . . . . 0.47 ' CG2' ' HB2' ' A' ' 55' ' ' TYR . 4.6 mp -68.35 -33.17 58.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.507 1.129 . . . . 0.0 109.325 179.948 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 123' ' ' LEU . . . . . 0.436 HD11 ' N ' ' A' ' 123' ' ' LEU . 0.0 OUTLIER -57.63 -59.52 5.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.456 1.097 . . . . 0.0 109.332 179.998 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 5.3 mm-40 -61.11 -44.22 97.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 110.321 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 125' ' ' LEU . . . . . 0.431 HD11 ' N ' ' A' ' 125' ' ' LEU . 5.1 mp -60.81 -37.68 82.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 126' ' ' ASN . . . . . 0.442 ' N ' ' O ' ' A' ' 122' ' ' ILE . 2.4 m-20 -61.91 -38.12 87.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 18.1 t80 -68.09 -45.59 73.31 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.465 1.103 . . . . 0.0 111.004 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 4.8 mt-10 -67.49 -23.65 65.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 0.0 110.329 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 109.307 179.986 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . 0.436 ' O ' ' CB ' ' A' ' 19' ' ' THR . 1.6 mt . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' THR . . . . . 0.436 ' CB ' ' O ' ' A' ' 18' ' ' ILE . 0.0 OUTLIER 170.07 169.49 0.06 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.145 . . . . 0.0 110.418 -179.999 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.522 ' HE3' ' CE2' ' A' ' 115' ' ' TRP . 45.6 tttp -177.31 166.57 2.32 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 19.1 p-80 -154.7 158.9 40.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.598 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 147.75 179.7 23.96 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.477 1.11 . . . . 0.0 111.035 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' TRP . . . . . 0.423 ' CH2' ' HA ' ' A' ' 62' ' ' ASP . 17.8 m95 -110.58 116.74 31.89 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.042 -1.096 . . . . 0.0 108.042 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.611 ' CD1' ' CD1' ' A' ' 115' ' ' TRP . 5.9 mt -104.14 -177.32 3.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.307 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . 0.531 ' CD2' ' O ' ' A' ' 105' ' ' ALA . 22.0 m-85 -119.37 95.35 4.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.137 . . . . 0.0 110.994 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.5 ttpt -83.44 155.01 23.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.443 1.089 . . . . 0.0 109.311 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.005 0 O-C-N 124.522 1.138 . . . . 0.0 111.016 -179.995 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . 0.412 ' HA ' ' O ' ' A' ' 24' ' ' LEU . 12.2 ttp180 -93.54 132.14 38.12 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.547 1.155 . . . . 0.0 110.321 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 2.4 mpp_? -143.74 154.16 43.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.527 1.142 . . . . 0.0 110.261 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 44' ' ' PHE . . . . . 0.566 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 12.2 t80 -82.83 100.68 10.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 110.997 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 45' ' ' PHE . . . . . 0.667 ' CD2' ' CD1' ' A' ' 57' ' ' LEU . 5.0 m-85 -74.6 104.98 5.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.483 1.115 . . . . 0.0 110.985 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 46' ' ' HIS . . . . . 0.402 ' C ' ' CD2' ' A' ' 57' ' ' LEU . 4.7 t-160 -109.18 121.46 45.2 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.522 1.139 . . . . 0.0 109.589 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 45.3 tp -93.29 136.39 33.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 109.304 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 48' ' ' ILE . . . . . 0.441 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -143.92 146.24 21.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.27 -179.993 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . 0.523 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 52.5 tt0 -81.64 134.31 35.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 110.302 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.496 HD23 ' CB ' ' A' ' 54' ' ' SER . 1.6 mm? . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.302 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 54' ' ' SER . . . . . 0.496 ' CB ' HD23 ' A' ' 50' ' ' LEU . 73.7 m . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.021 -0.362 . . . . 0.0 110.021 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 55' ' ' TYR . . . . . 0.595 ' CD2' HG12 ' A' ' 122' ' ' ILE . 1.5 m-30 -123.21 161.39 24.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 110.97 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 7.8 m-20 -152.63 123.72 7.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.33 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.667 ' CD1' ' CD2' ' A' ' 45' ' ' PHE . 1.5 tm? -91.52 102.1 14.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 0.0 109.242 -179.936 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 3.4 m-20 -102.26 119.52 38.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.277 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 59' ' ' PHE . . . . . 0.557 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 28.2 p90 -100.63 136.17 40.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 111.037 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 60' ' ' TYR . . . . . 0.472 ' CZ ' ' HB ' ' A' ' 65' ' ' ILE . 32.2 m-85 -113.56 175.91 5.25 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 111.003 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . 0.403 ' HB3' ' CE ' ' A' ' 70' ' ' LYS . 0.0 OUTLIER -75.47 -28.66 59.32 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.516 1.135 . . . . 0.0 109.313 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 62' ' ' ASP . . . . . 0.423 ' HA ' ' CH2' ' A' ' 23' ' ' TRP . 0.2 OUTLIER -141.43 -173.85 3.87 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.345 179.957 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 63' ' ' GLU . . . . . 0.566 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 2.2 mt-10 -73.97 -42.78 59.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 110.305 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 22.3 mttm -61.22 86.53 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.53 1.144 . . . . 0.0 109.275 -179.93 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . 0.472 ' HB ' ' CZ ' ' A' ' 60' ' ' TYR . 0.3 OUTLIER -77.25 -137.2 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.479 1.112 . . . . 0.0 109.319 179.976 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 66' ' ' SER . . . . . 0.44 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 3.8 t 81.95 -50.28 0.23 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 110.002 179.945 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 17.8 mmtp -67.54 -168.27 0.08 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 109.254 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 32.5 mt-10 -74.34 127.12 88.2 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.563 1.164 . . . . 0.0 110.305 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 150.06 37.65 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.515 1.798 . . . . 0.0 111.043 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . 0.419 ' HB2' ' CD1' ' A' ' 59' ' ' PHE . 0.8 OUTLIER -62.91 -30.4 71.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 0.0 109.31 179.97 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.557 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -174.55 174.57 46.62 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.514 1.133 . . . . 0.0 111.048 -179.962 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -141.93 145.19 34.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 0.753 . . . . 0.0 110.004 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 73' ' ' ILE . . . . . 0.428 HG23 ' CD2' ' A' ' 75' ' ' LEU . 42.1 mt -106.38 105.67 19.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 109.297 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 26.1 m-85 -68.48 74.93 0.26 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 111.057 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 75' ' ' LEU . . . . . 0.481 ' HB3' ' CD1' ' A' ' 123' ' ' LEU . 10.8 mt -50.67 -29.91 12.31 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 109.321 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 57.1 t0 -57.89 -23.32 52.67 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 109.318 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 5.1 m -107.87 -34.18 7.01 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 0.0 109.983 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . 0.445 ' SG ' ' CD2' ' A' ' 123' ' ' LEU . 37.8 t -41.76 134.33 2.55 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.522 1.139 . . . . 0.0 108.266 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 1.9 mtp -89.62 -42.45 11.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 111.014 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 172.46 172.38 38.18 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.465 1.103 . . . . 0.0 111.023 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 4.7 t -105.54 126.02 60.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.501 0.765 . . . . 0.0 109.308 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . 0.481 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 28.1 m -101.13 168.37 1.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 109.265 -179.936 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 56.6 mt-30 -100.52 130.17 46.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.11 . . . . 0.0 110.265 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 84' ' ' ASN . . . . . 0.42 ' O ' ' O ' ' A' ' 91' ' ' ALA . 0.9 OUTLIER -142.31 72.72 1.38 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.322 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 50.8 p-10 -91.99 31.27 1.27 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 109.328 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 11.7 mmmt -97.82 -53.82 3.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.152 . . . . 0.0 109.253 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . 0.495 ' CG2' ' H ' ' A' ' 88' ' ' ARG . 1.9 m -59.0 -86.13 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 0.0 109.271 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 88' ' ' ARG . . . . . 0.495 ' H ' ' CG2' ' A' ' 87' ' ' VAL . 0.5 OUTLIER -103.78 175.03 5.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 110.3 -179.975 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . 0.42 ' HB3' ' CD2' ' A' ' 90' ' ' PHE . 22.5 mtt180 -75.26 115.24 14.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 110.319 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 90' ' ' PHE . . . . . 0.42 ' CD2' ' HB3' ' A' ' 89' ' ' ARG . 14.5 m-85 66.45 64.28 0.51 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 111.008 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 91' ' ' ALA . . . . . 0.42 ' O ' ' O ' ' A' ' 84' ' ' ASN . . . -121.0 132.06 54.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 109.334 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . 0.625 ' N ' ' CD1' ' A' ' 92' ' ' PHE . 0.3 OUTLIER -125.1 144.0 50.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 110.99 -179.951 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 93' ' ' GLU . . . . . 0.481 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 7.4 tt0 -99.48 141.73 31.89 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 110.34 179.938 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . 0.483 ' CD2' ' N ' ' A' ' 94' ' ' LEU . 0.7 OUTLIER -100.9 110.88 22.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 109.263 -179.96 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . 0.44 ' CG ' HG12 ' A' ' 82' ' ' VAL . 8.3 mmtt -79.86 107.64 12.8 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.472 1.108 . . . . 0.0 109.346 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 96' ' ' MET . . . . . 0.412 ' HE1' ' N ' ' A' ' 78' ' ' CYS . 68.9 mmm -97.5 162.83 13.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 111.013 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -94.78 -13.32 25.74 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.256 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -85.71 44.87 1.15 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 0.0 109.304 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 99' ' ' LYS . . . . . . . . . . . . . 2.1 mmtt 41.66 76.09 0.08 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 100' ' ' SER . . . . . . . . . . . . . 6.3 t 168.49 171.11 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.98 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -164.47 139.48 5.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 110.014 179.94 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 55.9 m-85 -90.38 179.97 5.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.1 . . . . 0.0 110.981 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 16.7 tp -144.46 94.7 2.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.452 1.095 . . . . 0.0 109.331 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . 0.588 ' HB2' ' CE2' ' A' ' 92' ' ' PHE . 1.2 mt -94.36 165.18 12.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.106 . . . . 0.0 109.287 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . 0.531 ' O ' ' CD2' ' A' ' 25' ' ' TYR . . . -163.98 128.9 2.84 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 0.0 109.28 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 106' ' ' ALA . . . . . 0.497 ' CB ' ' C ' ' A' ' 111' ' ' GLU . . . -99.7 167.65 10.43 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.479 1.112 . . . . 0.0 109.322 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 30.5 t70 -76.49 -36.15 57.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.27 -179.958 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 33.3 m -123.62 150.51 44.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.16 . . . . 0.0 110.032 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 109' ' ' GLU . . . . . . . . . . . . . 1.4 pm0 -46.2 -38.16 8.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 110.274 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.412 ' O ' ' HG2' ' A' ' 113' ' ' GLU . 6.9 p -60.48 -59.34 4.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.133 . . . . 0.0 109.264 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . 0.497 ' C ' ' CB ' ' A' ' 106' ' ' ALA . 5.2 mt-10 -56.19 -16.6 5.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 110.315 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 112' ' ' MET . . . . . 0.482 ' CA ' ' HB3' ' A' ' 106' ' ' ALA . 4.4 ttp -90.58 -33.52 15.85 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.563 1.164 . . . . 0.0 111.013 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 113' ' ' GLU . . . . . 0.412 ' HG2' ' O ' ' A' ' 110' ' ' VAL . 8.2 pt-20 -83.81 -34.64 24.67 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.474 1.109 . . . . 0.0 110.267 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -52.17 -62.13 1.83 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.52 1.137 . . . . 0.0 110.285 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 115' ' ' TRP . . . . . 0.611 ' CD1' ' CD1' ' A' ' 24' ' ' LEU . 92.1 m95 -58.27 -53.66 55.82 Favored 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 108.001 -1.111 . . . . 0.0 108.001 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 116' ' ' ILE . . . . . 0.438 ' O ' ' ND2' ' A' ' 120' ' ' ASN . 40.5 mt -44.99 -26.49 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.496 1.122 . . . . 0.0 109.268 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 117' ' ' THR . . . . . 0.452 ' O ' ' HB2' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -88.74 -46.41 9.01 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.524 1.14 . . . . 0.0 110.387 179.989 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 118' ' ' ILE . . . . . 0.509 ' CG2' ' N ' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -58.05 -65.91 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 109.297 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.509 ' N ' ' CG2' ' A' ' 118' ' ' ILE . 79.8 mt -46.44 -50.63 16.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.15 . . . . 0.0 109.345 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 120' ' ' ASN . . . . . 0.449 ' O ' ' N ' ' A' ' 124' ' ' GLN . 27.0 m-20 -57.15 -51.85 67.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.153 . . . . 0.0 109.29 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . 0.452 ' HB2' ' O ' ' A' ' 117' ' ' THR . 4.8 tptt -41.19 -69.29 0.14 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.327 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 122' ' ' ILE . . . . . 0.595 HG12 ' CD2' ' A' ' 55' ' ' TYR . 4.5 mp -50.12 -40.92 17.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.547 1.154 . . . . 0.0 109.307 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 123' ' ' LEU . . . . . 0.481 ' CD1' ' HB3' ' A' ' 75' ' ' LEU . 0.0 OUTLIER -61.05 -32.27 71.9 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 109.355 179.983 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 124' ' ' GLN . . . . . 0.449 ' N ' ' O ' ' A' ' 120' ' ' ASN . 0.0 OUTLIER -86.96 -34.73 19.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.122 . . . . 0.0 110.285 179.966 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 125' ' ' LEU . . . . . 0.447 HD23 ' N ' ' A' ' 125' ' ' LEU . 5.4 mt -72.83 -31.54 64.85 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.123 . . . . 0.0 109.284 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 -61.82 -31.73 71.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 109.337 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.2 t80 -70.29 -41.47 73.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.125 . . . . 0.0 110.993 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 5.8 mt-10 -80.49 -23.78 39.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.442 1.089 . . . . 0.0 110.266 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.544 1.153 . . . . 0.0 109.295 -179.991 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . 0.49 ' O ' ' CB ' ' A' ' 19' ' ' THR . 3.4 mt . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' THR . . . . . 0.51 ' HA ' ' CD1' ' A' ' 47' ' ' LEU . 0.0 OUTLIER 166.73 170.32 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 110.4 -179.969 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.583 ' HG2' ' CZ3' ' A' ' 115' ' ' TRP . 0.0 OUTLIER -178.9 176.84 0.89 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.123 . . . . 0.0 109.295 -179.988 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . 0.614 ' CD2' ' O ' ' A' ' 45' ' ' PHE . 0.0 OUTLIER -149.36 -177.62 5.95 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.453 1.095 . . . . 0.0 109.611 179.959 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 137.95 142.08 4.29 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.546 1.154 . . . . 0.0 110.993 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 30.2 m95 -71.41 115.95 11.18 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.592 HD21 ' CD1' ' A' ' 115' ' ' TRP . 1.0 OUTLIER -113.26 165.82 12.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 109.291 179.983 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . 0.554 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 18.5 m-85 -113.55 101.72 9.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 110.999 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 8.4 ttpt -76.08 153.61 36.22 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.484 1.115 . . . . 0.0 109.337 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.977 0 O-C-N 124.516 1.135 . . . . 0.0 111.001 -179.967 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 15.2 mmtt . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . 0.554 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 9.9 ttt180 -106.11 124.56 49.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 110.272 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 5.5 mtt-85 -137.98 153.33 49.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 110.3 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 44' ' ' PHE . . . . . 0.601 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 3.4 t80 -69.12 117.96 11.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 0.0 110.999 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 45' ' ' PHE . . . . . 0.614 ' O ' ' CD2' ' A' ' 21' ' ' HIS . 3.1 m-85 -93.42 114.19 26.54 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 111.018 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 46' ' ' HIS . . . . . 0.564 ' HB2' ' CE1' ' A' ' 21' ' ' HIS . 15.7 t-160 -102.44 136.25 42.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.572 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . 0.51 ' CD1' ' HA ' ' A' ' 19' ' ' THR . 2.6 tm? -111.35 130.31 55.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 109.301 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 48' ' ' ILE . . . . . 0.421 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.2 OUTLIER -142.34 148.91 19.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.113 . . . . 0.0 109.317 179.964 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . 0.578 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 42.0 tt0 -91.52 115.04 27.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.266 -179.945 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.429 HD21 ' ND2' ' A' ' 56' ' ' ASN . 1.5 mt . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 109.274 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 54' ' ' SER . . . . . 0.417 ' O ' ' N ' ' A' ' 50' ' ' LEU . 14.7 m . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.995 -0.372 . . . . 0.0 109.995 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 55' ' ' TYR . . . . . 0.578 ' CE1' ' HB2' ' A' ' 49' ' ' GLN . 3.3 m-85 -111.05 171.56 7.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.48 1.113 . . . . 0.0 111.019 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . 0.429 ' ND2' HD21 ' A' ' 50' ' ' LEU . 4.2 m-20 -153.51 129.11 10.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.299 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.571 HD11 ' CZ3' ' A' ' 115' ' ' TRP . 19.5 tp -90.21 100.66 13.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.539 1.149 . . . . 0.0 109.303 179.955 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 58' ' ' ASN . . . . . 0.416 ' ND2' ' CG2' ' A' ' 48' ' ' ILE . 1.9 m-20 -102.59 112.34 25.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 0.0 109.292 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 59' ' ' PHE . . . . . 0.568 ' CE1' ' HB2' ' A' ' 70' ' ' LYS . 39.2 p90 -99.95 130.59 46.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.992 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 60' ' ' TYR . . . . . 0.508 ' CZ ' ' HB ' ' A' ' 65' ' ' ILE . 16.5 m-85 -107.89 159.42 16.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 110.975 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 2.8 tttt -59.54 -41.4 89.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 109.273 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 2.5 p30 -127.74 179.12 5.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 63' ' ' GLU . . . . . 0.601 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 0.5 OUTLIER -65.42 -42.44 92.51 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 0.0 110.317 179.961 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 19.2 mttm -60.55 95.25 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.285 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . 0.508 ' HB ' ' CZ ' ' A' ' 60' ' ' TYR . 0.4 OUTLIER -86.21 -141.88 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 109.325 179.997 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 66' ' ' SER . . . . . 0.474 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.6 t 83.09 -51.35 0.16 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.116 . . . . 0.0 109.974 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 6.6 mmtp -64.7 -168.93 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.349 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 9.1 mt-10 -72.11 128.61 88.89 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 110.258 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 160.7 39.77 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.494 1.786 . . . . 0.0 110.984 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . 0.568 ' HB2' ' CE1' ' A' ' 59' ' ' PHE . 0.1 OUTLIER -77.54 -31.06 53.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 109.311 -179.999 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.556 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -175.86 169.45 42.12 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.498 1.124 . . . . 0.0 111.015 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 3.3 m -141.94 157.6 44.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 0.756 . . . . 0.0 110.033 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 73' ' ' ILE . . . . . 0.525 HG12 ' CD2' ' A' ' 102' ' ' TYR . 5.5 mt -118.2 127.77 75.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 109.315 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 6.4 m-85 -81.03 76.18 7.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 0.0 110.995 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 75' ' ' LEU . . . . . 0.474 ' CD2' HG21 ' A' ' 73' ' ' ILE . 8.3 mt -48.21 -41.53 27.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 109.341 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 5.0 p-10 -50.25 -24.49 2.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.281 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 4.6 m -100.79 -31.21 11.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.109 . . . . 0.0 109.962 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . 0.419 ' N ' ' HE3' ' A' ' 96' ' ' MET . 36.6 t -45.08 119.81 2.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 108.275 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 11.8 mtp -79.94 -27.93 39.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 111.006 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 163.17 169.38 26.53 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.555 1.159 . . . . 0.0 111.003 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . 0.429 ' CG1' HG12 ' A' ' 116' ' ' ILE . 40.2 t -107.2 126.77 63.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.487 0.757 . . . . 0.0 109.27 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . 0.482 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 21.9 m -99.37 170.29 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.43 1.081 . . . . 0.0 109.296 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 24.0 mt-30 -103.27 144.42 31.37 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 110.324 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 84' ' ' ASN . . . . . . . . . . . . . 23.2 t30 -146.25 143.47 29.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.561 1.163 . . . . 0.0 109.277 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -156.39 25.74 0.35 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 109.288 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 5.4 mptt -96.87 -41.88 8.22 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.138 . . . . 0.0 109.316 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 87.9 t -79.63 -83.42 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 0.0 109.298 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -109.36 164.59 12.35 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.446 1.091 . . . . 0.0 110.3 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . 0.514 ' HD3' ' CE2' ' A' ' 90' ' ' PHE . 1.6 mtt85 -72.06 128.21 35.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 110.313 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 90' ' ' PHE . . . . . 0.56 ' CE1' ' HB3' ' A' ' 109' ' ' GLU . 41.4 m-85 60.72 66.56 0.91 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.484 1.115 . . . . 0.0 110.968 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -122.58 147.01 46.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.426 1.079 . . . . 0.0 109.299 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . 0.589 ' N ' ' CD1' ' A' ' 92' ' ' PHE . 0.7 OUTLIER -137.28 140.96 41.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.149 . . . . 0.0 111.0 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 93' ' ' GLU . . . . . 0.482 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 1.0 OUTLIER -98.96 139.27 34.85 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.468 1.105 . . . . 0.0 110.333 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . 0.463 HD23 ' CD2' ' A' ' 104' ' ' LEU . 2.6 mm? -93.66 106.04 18.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 109.323 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 15.1 mmtt -77.58 98.5 5.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.127 . . . . 0.0 109.312 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 96' ' ' MET . . . . . 0.419 ' HE3' ' N ' ' A' ' 78' ' ' CYS . 58.2 mmm -88.43 169.54 11.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 111.014 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -101.05 -12.85 18.52 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.497 1.123 . . . . 0.0 110.329 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -86.44 44.41 1.14 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.476 1.11 . . . . 0.0 109.283 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 99' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 41.22 63.78 1.15 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 109.318 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 100' ' ' SER . . . . . . . . . . . . . 39.8 m -171.98 166.86 6.24 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 110.005 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 101' ' ' SER . . . . . 0.402 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.3 OUTLIER -162.92 133.46 4.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 109.998 179.962 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . 0.525 ' CD2' HG12 ' A' ' 73' ' ' ILE . 48.3 m-85 -96.71 144.95 26.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.138 . . . . 0.0 110.97 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 18.0 tp -99.52 94.27 6.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 109.257 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . 0.463 ' CD2' HD23 ' A' ' 94' ' ' LEU . 4.2 mp -91.46 149.42 21.71 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 109.32 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -157.12 133.22 9.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 0.0 109.292 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 106' ' ' ALA . . . . . 0.465 ' CB ' ' HB3' ' A' ' 111' ' ' GLU . . . -102.11 -179.96 4.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 109.278 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 6.2 t0 -90.14 -25.56 20.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.302 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 26.8 t -137.25 153.86 50.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.969 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 109' ' ' GLU . . . . . 0.56 ' HB3' ' CE1' ' A' ' 90' ' ' PHE . 0.1 OUTLIER -47.09 -44.06 20.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 110.265 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.433 ' CG1' ' H ' ' A' ' 111' ' ' GLU . 3.2 p -54.18 -63.46 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.275 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . 0.465 ' HB3' ' CB ' ' A' ' 106' ' ' ALA . 3.8 mt-10 -53.28 -19.32 3.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.552 1.157 . . . . 0.0 110.301 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 112' ' ' MET . . . . . 0.414 ' HB3' ' O ' ' A' ' 109' ' ' GLU . 1.5 ttp -90.46 -31.41 16.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 111.056 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 113' ' ' GLU . . . . . 0.445 ' N ' ' O ' ' A' ' 109' ' ' GLU . 6.4 pt-20 -87.02 -36.72 18.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 110.312 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -47.99 -55.8 9.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 110.295 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 115' ' ' TRP . . . . . 0.592 ' CD1' HD21 ' A' ' 24' ' ' LEU . 90.0 m95 -63.78 -57.46 9.85 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 107.998 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 116' ' ' ILE . . . . . 0.444 ' O ' ' ND2' ' A' ' 120' ' ' ASN . 24.7 mt -40.85 -30.0 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 109.294 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 117' ' ' THR . . . . . 0.443 ' O ' ' HB2' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -84.76 -46.48 11.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 110.4 179.976 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 118' ' ' ILE . . . . . 0.519 ' CG2' ' N ' ' A' ' 119' ' ' LEU . 0.9 OUTLIER -62.33 -66.95 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.28 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.519 ' N ' ' CG2' ' A' ' 118' ' ' ILE . 69.1 mt -42.68 -58.18 2.42 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 0.0 109.316 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 120' ' ' ASN . . . . . 0.444 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 76.4 m-20 -51.22 -42.04 60.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.28 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . 0.46 ' O ' ' HG ' ' A' ' 125' ' ' LEU . 1.2 tttt -50.05 -73.25 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 109.31 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 122' ' ' ILE . . . . . 0.576 HG12 ' CD2' ' A' ' 55' ' ' TYR . 4.8 mp -47.46 -37.31 4.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 109.299 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 123' ' ' LEU . . . . . 0.423 HD13 ' N ' ' A' ' 123' ' ' LEU . 0.1 OUTLIER -61.22 -37.97 84.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.138 . . . . 0.0 109.292 -179.982 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 124' ' ' GLN . . . . . 0.435 ' N ' ' O ' ' A' ' 121' ' ' LYS . 27.5 mm-40 -87.45 -27.98 22.37 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 110.283 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 125' ' ' LEU . . . . . 0.467 ' CD1' HD12 ' A' ' 18' ' ' ILE . 4.7 mt -82.12 -15.28 53.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.445 1.091 . . . . 0.0 109.269 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 126' ' ' ASN . . . . . 0.468 ' N ' ' O ' ' A' ' 122' ' ' ILE . 3.3 m-20 -79.95 -28.15 39.68 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.476 1.11 . . . . 0.0 109.323 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -72.25 -40.86 67.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 111.006 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -73.9 -24.87 59.77 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.147 . . . . 0.0 110.344 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 -179.984 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . 0.463 ' O ' ' CB ' ' A' ' 19' ' ' THR . 7.3 mt . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' THR . . . . . 0.499 ' HA ' ' CD1' ' A' ' 47' ' ' LEU . 0.0 OUTLIER 168.93 172.07 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 110.384 -179.965 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.465 ' N ' ' OG1' ' A' ' 19' ' ' THR . 2.1 ttmt 179.62 170.99 1.04 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . 0.711 ' CD2' ' CZ ' ' A' ' 44' ' ' PHE . 0.1 OUTLIER -155.31 -176.94 6.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 109.636 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 133.26 165.65 11.18 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.533 1.146 . . . . 0.0 110.989 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' TRP . . . . . 0.485 ' HB3' ' CG ' ' A' ' 42' ' ' ARG . 74.9 m95 -88.34 117.96 27.62 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.019 -1.104 . . . . 0.0 108.019 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.59 ' HB2' ' CD1' ' A' ' 45' ' ' PHE . 0.4 OUTLIER -110.56 176.29 5.1 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 109.308 -179.985 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . 0.529 ' CZ ' ' HB2' ' A' ' 42' ' ' ARG . 37.5 m-85 -122.29 98.85 6.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.161 . . . . 0.0 111.031 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -78.08 154.64 31.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 109.311 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.01 0 O-C-N 124.53 1.144 . . . . 0.0 111.035 179.959 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . 0.529 ' HB2' ' CZ ' ' A' ' 25' ' ' TYR . 1.6 ttt180 -108.08 118.42 36.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 110.287 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -125.48 158.27 34.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.113 . . . . 0.0 110.318 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 44' ' ' PHE . . . . . 0.711 ' CZ ' ' CD2' ' A' ' 21' ' ' HIS . 4.7 t80 -80.69 123.65 28.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.143 . . . . 0.0 110.971 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 45' ' ' PHE . . . . . 0.59 ' CD1' ' HB2' ' A' ' 24' ' ' LEU . 16.0 m-85 -101.21 114.43 28.39 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 110.998 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 46' ' ' HIS . . . . . 0.599 ' CD2' ' CE1' ' A' ' 21' ' ' HIS . 14.8 t-160 -99.86 138.54 36.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.633 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . 0.499 ' CD1' ' HA ' ' A' ' 19' ' ' THR . 2.2 tm? -114.64 128.7 56.46 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.504 1.128 . . . . 0.0 109.327 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 48' ' ' ILE . . . . . 0.437 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -140.24 152.71 21.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.289 -179.961 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . 0.578 ' HB2' ' CE2' ' A' ' 55' ' ' TYR . 41.2 tt0 -98.85 112.71 24.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 110.311 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.408 HD21 ' N ' ' A' ' 56' ' ' ASN . 1.3 mm? . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.32 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 9.4 p . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.989 -0.374 . . . . 0.0 109.989 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 55' ' ' TYR . . . . . 0.578 ' CE2' ' HB2' ' A' ' 49' ' ' GLN . 17.9 m-85 -130.15 148.51 52.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 111.022 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . 0.408 ' N ' HD21 ' A' ' 50' ' ' LEU . 5.3 m-20 -134.36 127.65 32.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 109.315 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.455 HD22 ' CD1' ' A' ' 73' ' ' ILE . 43.9 tp -92.26 101.13 13.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.32 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 58' ' ' ASN . . . . . 0.4 ' O ' ' N ' ' A' ' 46' ' ' HIS . 3.3 m-20 -102.45 123.9 47.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 109.334 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 59' ' ' PHE . . . . . 0.579 ' CE2' ' HB2' ' A' ' 70' ' ' LYS . 26.8 p90 -107.36 137.09 46.05 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.141 . . . . 0.0 110.97 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 60' ' ' TYR . . . . . 0.52 ' CZ ' ' HB ' ' A' ' 65' ' ' ILE . 14.3 m-85 -114.81 162.95 16.19 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.153 . . . . 0.0 111.002 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 2.0 ttpp -66.79 -31.97 72.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -130.86 179.32 6.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 109.285 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 63' ' ' GLU . . . . . 0.596 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 1.7 mt-10 -69.71 -36.19 75.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.555 1.159 . . . . 0.0 110.305 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.99 98.1 0.2 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.538 1.148 . . . . 0.0 109.295 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . 0.52 ' HB ' ' CZ ' ' A' ' 60' ' ' TYR . 0.3 OUTLIER -88.59 -138.0 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 109.277 -179.977 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 6.6 t 77.6 -55.36 0.52 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 109.98 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 9.2 mmtt -62.28 -167.41 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.46 1.1 . . . . 0.0 109.28 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -75.87 124.95 88.75 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 110.291 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 170.05 21.27 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.509 1.794 . . . . 0.0 110.964 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . 0.579 ' HB2' ' CE2' ' A' ' 59' ' ' PHE . 0.0 OUTLIER -79.15 -32.12 44.22 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.307 -179.987 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.478 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -175.1 175.53 47.12 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.442 1.089 . . . . 0.0 111.028 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.2 p -142.64 156.07 45.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 0.735 . . . . 0.0 110.009 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 73' ' ' ILE . . . . . 0.56 HG12 ' CE2' ' A' ' 102' ' ' TYR . 8.6 mt -112.84 113.57 44.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.122 . . . . 0.0 109.309 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 3.7 m-85 -69.36 77.16 0.39 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.984 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 75' ' ' LEU . . . . . 0.476 ' CD2' HG23 ' A' ' 73' ' ' ILE . 3.2 mt -51.29 -26.8 7.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 19.1 t70 -61.53 -23.17 65.75 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 58.3 m -104.49 -35.85 7.74 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.551 1.157 . . . . 0.0 109.99 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . 0.47 ' HB3' ' CD1' ' A' ' 123' ' ' LEU . 48.8 t -42.77 119.36 1.45 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.438 1.086 . . . . 0.0 108.276 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -80.54 -44.87 18.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 0.0 110.989 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 179.86 162.05 28.14 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.446 1.091 . . . . 0.0 110.992 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . 0.474 HG21 ' CD1' ' A' ' 94' ' ' LEU . 45.4 t -94.38 132.08 39.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.494 0.761 . . . . 0.0 109.318 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . 0.47 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 12.9 m -98.61 169.08 1.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.126 . . . . 0.0 109.297 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 14.1 mt-30 -109.35 135.48 50.34 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.505 1.128 . . . . 0.0 110.296 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 84' ' ' ASN . . . . . 0.459 ' ND2' HG21 ' A' ' 87' ' ' VAL . 1.8 t30 -118.37 -159.81 0.77 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 109.31 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 6.9 p-10 169.58 -31.89 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.29 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 8.9 mmtt -54.37 -57.28 11.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 109.28 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . 0.463 HG22 ' CD2' ' A' ' 103' ' ' LEU . 60.0 t -56.08 -71.89 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.525 1.141 . . . . 0.0 109.311 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 88' ' ' ARG . . . . . 0.411 ' NH1' ' HA ' ' A' ' 107' ' ' ASP . 0.0 OUTLIER -128.65 173.6 10.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 0.0 110.317 179.971 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -69.47 -21.21 63.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.118 . . . . 0.0 110.328 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 90' ' ' PHE . . . . . 0.428 ' CE1' ' HB3' ' A' ' 109' ' ' GLU . 22.6 m-85 -139.75 69.72 1.36 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 110.997 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 91' ' ' ALA . . . . . 0.45 ' O ' ' CB ' ' A' ' 84' ' ' ASN . . . -125.54 134.41 52.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.372 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . 0.589 ' CE2' ' HB2' ' A' ' 104' ' ' LEU . 48.2 p90 -127.91 139.42 52.61 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.491 1.119 . . . . 0.0 110.978 -179.943 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 93' ' ' GLU . . . . . 0.47 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 3.6 tt0 -99.01 144.12 28.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.104 . . . . 0.0 110.271 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . 0.502 ' O ' ' HA ' ' A' ' 101' ' ' SER . 1.8 mm? -101.71 126.59 48.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.484 1.115 . . . . 0.0 109.32 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 22.5 mmtt -99.46 123.57 43.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 109.292 -179.944 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -95.03 -176.29 3.79 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 110.999 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 97' ' ' GLN . . . . . 0.406 ' HG2' ' N ' ' A' ' 98' ' ' ASP . 0.7 OUTLIER -115.05 -53.34 2.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 110.325 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 98' ' ' ASP . . . . . 0.406 ' N ' ' HG2' ' A' ' 97' ' ' GLN . 5.5 t0 -119.95 34.25 5.29 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.495 1.122 . . . . 0.0 109.291 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 99' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -139.3 -112.05 0.15 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.113 . . . . 0.0 109.344 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 100' ' ' SER . . . . . . . . . . . . . 48.2 t -148.37 -125.38 0.05 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 0.0 110.012 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 101' ' ' SER . . . . . 0.502 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.1 OUTLIER -161.6 128.44 3.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 110.0 179.98 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . 0.56 ' CE2' HG12 ' A' ' 73' ' ' ILE . 37.5 m-85 -96.15 155.49 16.74 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 110.998 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 103' ' ' LEU . . . . . 0.463 ' CD2' HG22 ' A' ' 87' ' ' VAL . 57.6 tp -113.53 95.85 5.57 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 109.304 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . 0.589 ' HB2' ' CE2' ' A' ' 92' ' ' PHE . 42.7 mt -97.32 143.91 27.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -148.22 129.01 14.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.439 1.087 . . . . 0.0 109.289 179.953 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 106' ' ' ALA . . . . . 0.469 ' CB ' ' HB3' ' A' ' 111' ' ' GLU . . . -100.66 171.71 7.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.298 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 107' ' ' ASP . . . . . 0.411 ' HA ' ' NH1' ' A' ' 88' ' ' ARG . 2.6 t70 -83.77 -32.46 25.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.232 -179.951 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 75.3 m -122.73 149.48 44.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 109.977 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 109' ' ' GLU . . . . . 0.431 ' O ' ' N ' ' A' ' 113' ' ' GLU . 16.3 pt-20 -48.71 -41.02 30.54 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 110.289 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.446 ' CG1' ' H ' ' A' ' 111' ' ' GLU . 2.9 p -54.31 -64.66 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 109.285 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . 0.469 ' HB3' ' CB ' ' A' ' 106' ' ' ALA . 5.9 mt-10 -50.2 -22.63 1.8 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.549 1.156 . . . . 0.0 110.256 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 112' ' ' MET . . . . . 0.413 ' O ' ' CD1' ' A' ' 116' ' ' ILE . 2.4 ttp -87.68 -32.73 19.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 110.999 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 113' ' ' GLU . . . . . 0.431 ' N ' ' O ' ' A' ' 109' ' ' GLU . 10.9 pt-20 -84.13 -37.64 21.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 110.281 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -50.13 -69.82 0.1 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.434 1.084 . . . . 0.0 110.301 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 115' ' ' TRP . . . . . . . . . . . . . 80.4 m95 -48.2 -53.44 16.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 108.0 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 116' ' ' ILE . . . . . 0.413 ' CD1' ' O ' ' A' ' 112' ' ' MET . 23.2 mt -41.45 -38.49 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.122 . . . . 0.0 109.27 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 117' ' ' THR . . . . . 0.44 ' O ' ' N ' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -81.51 -43.86 18.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.101 . . . . 0.0 110.412 -179.978 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 118' ' ' ILE . . . . . 0.472 ' CG2' ' N ' ' A' ' 119' ' ' LEU . 0.8 OUTLIER -59.05 -60.85 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.152 . . . . 0.0 109.287 -179.968 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.472 ' N ' ' CG2' ' A' ' 118' ' ' ILE . 78.0 mt -53.89 -42.05 68.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 109.336 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 120' ' ' ASN . . . . . 0.448 ' HA ' ' HB2' ' A' ' 123' ' ' LEU . 53.2 m-20 -66.19 -33.25 75.34 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.348 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . 0.44 ' N ' ' O ' ' A' ' 117' ' ' THR . 5.3 tptt -60.21 -61.13 2.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.521 1.138 . . . . 0.0 109.34 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 122' ' ' ILE . . . . . 0.56 HG12 ' CG ' ' A' ' 55' ' ' TYR . 4.0 mp -62.72 -32.13 54.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.11 . . . . 0.0 109.301 179.96 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 123' ' ' LEU . . . . . 0.47 ' CD1' ' HB3' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -63.72 -50.96 67.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.298 -179.986 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 35.7 mt-30 -70.56 -35.84 73.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 110.327 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 125' ' ' LEU . . . . . 0.426 ' N ' HD12 ' A' ' 125' ' ' LEU . 0.7 OUTLIER -71.16 -33.67 70.24 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 126' ' ' ASN . . . . . 0.415 ' N ' ' O ' ' A' ' 122' ' ' ILE . 2.3 m-20 -59.47 -34.98 73.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.274 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.2 t80 -67.71 -39.13 84.39 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 0.0 111.018 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -80.8 -25.3 37.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 110.317 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 109.275 -179.989 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . 0.472 HD13 ' CD1' ' A' ' 125' ' ' LEU . 1.4 mt . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' THR . . . . . 0.431 ' CB ' ' O ' ' A' ' 18' ' ' ILE . 0.0 OUTLIER 170.91 165.66 0.08 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 110.423 -179.95 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.452 ' HE2' ' CB ' ' A' ' 114' ' ' GLU . 8.1 ttpp -178.51 163.36 1.54 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.463 1.102 . . . . 0.0 109.308 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 22.2 p-80 -154.61 166.07 34.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.561 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 144.68 158.69 7.73 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.559 1.162 . . . . 0.0 110.996 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' TRP . . . . . 0.546 ' CZ2' ' HG3' ' A' ' 63' ' ' GLU . 77.3 m95 -71.27 131.66 43.8 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 108.014 -1.106 . . . . 0.0 108.014 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.567 ' HB3' ' CD1' ' A' ' 45' ' ' PHE . 2.5 tp -132.21 165.0 25.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.418 1.073 . . . . 0.0 109.285 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . 0.442 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 35.0 m-85 -116.74 111.62 20.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 110.983 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -81.2 154.13 26.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 109.306 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.945 0 O-C-N 124.474 1.109 . . . . 0.0 111.028 -179.983 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . 0.442 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 0.5 OUTLIER -90.03 131.66 35.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.29 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 5.4 mtt-85 -149.72 153.88 37.63 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 110.294 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 44' ' ' PHE . . . . . 0.551 ' CE1' ' HG2' ' A' ' 63' ' ' GLU . 39.5 t80 -83.18 124.04 30.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.12 . . . . 0.0 111.005 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 45' ' ' PHE . . . . . 0.567 ' CD1' ' HB3' ' A' ' 24' ' ' LEU . 18.4 m-85 -109.53 114.48 28.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 111.025 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 46' ' ' HIS . . . . . 0.465 ' CD2' ' O ' ' A' ' 47' ' ' LEU . 1.7 t-160 -118.4 121.44 40.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.139 . . . . 0.0 109.626 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . 0.465 ' O ' ' CD2' ' A' ' 46' ' ' HIS . 65.8 tp -81.05 137.44 36.03 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.496 1.122 . . . . 0.0 109.317 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 48' ' ' ILE . . . . . 0.421 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -140.73 143.83 28.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.356 179.943 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . 0.589 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 50.8 tt0 -83.24 133.36 35.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 110.266 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . 0.495 ' CD2' ' C ' ' A' ' 55' ' ' TYR . 1.6 mm? . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 109.287 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 54' ' ' SER . . . . . 0.477 ' CB ' HD23 ' A' ' 50' ' ' LEU . 11.3 p . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.993 -0.373 . . . . 0.0 109.993 . . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 55' ' ' TYR . . . . . 0.589 ' CE1' ' HB2' ' A' ' 49' ' ' GLN . 2.0 m-85 -122.26 161.14 23.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.44 1.088 . . . . 0.0 111.03 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . 0.421 ' ND2' HD13 ' A' ' 50' ' ' LEU . 6.7 m-20 -149.29 129.93 14.05 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.524 1.14 . . . . 0.0 109.336 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.543 HD11 ' CZ3' ' A' ' 115' ' ' TRP . 35.4 tp -92.24 103.63 16.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.541 1.151 . . . . 0.0 109.285 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 2.9 m-20 -98.65 120.66 39.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 109.283 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 59' ' ' PHE . . . . . 0.562 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 24.9 p90 -101.67 128.66 47.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.998 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 60' ' ' TYR . . . . . . . . . . . . . 56.0 m-85 -106.87 168.0 9.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.538 1.149 . . . . 0.0 110.955 -179.947 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 1.9 pttp -72.11 -32.28 66.82 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.13 . . . . 0.0 109.316 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 10.5 m-20 -140.5 173.83 11.12 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 63' ' ' GLU . . . . . 0.551 ' HG2' ' CE1' ' A' ' 44' ' ' PHE . 35.3 mt-10 -52.91 -63.29 1.19 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 110.288 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.443 ' C ' ' O ' ' A' ' 63' ' ' GLU . 0.1 OUTLIER -37.55 102.28 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.132 . . . . 0.0 109.327 -179.987 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . 0.461 ' CG2' ' O ' ' A' ' 63' ' ' GLU . 0.5 OUTLIER -95.91 -143.11 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.5 1.125 . . . . 0.0 109.27 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 6.8 t 77.02 -54.14 0.56 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.496 1.122 . . . . 0.0 109.991 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 34.8 mmtt -58.82 -168.6 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.517 1.136 . . . . 0.0 109.306 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 36.4 mt-10 -76.87 121.47 84.84 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 110.347 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 152.58 41.05 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.484 1.781 . . . . 0.0 110.961 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . 0.492 ' HB2' ' CD2' ' A' ' 59' ' ' PHE . 0.1 OUTLIER -59.35 -31.55 69.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.554 1.159 . . . . 0.0 109.266 -179.945 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . 0.562 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -178.35 170.16 42.13 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.505 1.128 . . . . 0.0 110.993 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -135.12 129.96 34.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 0.768 . . . . 0.0 109.981 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 73' ' ' ILE . . . . . 0.567 HG12 ' CE2' ' A' ' 102' ' ' TYR . 18.0 mt -82.97 128.5 38.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.308 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -83.37 76.13 9.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 110.961 -179.955 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 75' ' ' LEU . . . . . 0.491 ' HB3' ' CD1' ' A' ' 123' ' ' LEU . 2.9 mt -51.14 -30.08 15.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.542 1.151 . . . . 0.0 109.301 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 10.7 t0 -60.87 -20.09 61.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 0.0 109.251 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 77' ' ' SER . . . . . 0.447 ' O ' ' C ' ' A' ' 78' ' ' CYS . 12.0 m -105.22 -38.16 6.63 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.535 1.147 . . . . 0.0 110.007 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . 0.458 ' HB3' ' CD1' ' A' ' 123' ' ' LEU . 26.8 t -38.37 141.51 0.24 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.493 1.121 . . . . 0.0 108.344 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 2.0 mtp -97.02 -36.78 10.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.115 . . . . 0.0 111.046 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 167.35 171.27 33.2 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.446 1.091 . . . . 0.0 110.997 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 16.5 t -102.75 140.32 21.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.464 0.744 . . . . 0.0 109.312 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . 0.468 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 30.8 m -117.74 164.36 14.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 0.0 109.298 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 27.7 mt-30 -99.44 120.64 39.95 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.475 1.109 . . . . 0.0 110.281 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 84' ' ' ASN . . . . . . . . . . . . . 1.9 t30 -123.04 88.24 2.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.548 1.155 . . . . 0.0 109.291 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 13.5 p30 -94.72 34.71 1.3 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.296 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 1.8 mppt? -101.52 -68.1 0.83 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.273 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . 0.407 ' CG2' ' H ' ' A' ' 88' ' ' ARG . 28.1 m -55.84 -58.41 5.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 0.0 109.25 -179.947 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 88' ' ' ARG . . . . . 0.407 ' H ' ' CG2' ' A' ' 87' ' ' VAL . 0.0 OUTLIER -130.18 147.03 51.86 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.13 . . . . 0.0 110.292 -179.977 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 2.6 mmt180 -49.28 -33.51 13.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 110.293 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 90' ' ' PHE . . . . . . . . . . . . . 21.8 m-85 -128.07 73.03 1.44 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 110.986 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -133.02 129.94 38.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.507 1.129 . . . . 0.0 109.291 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . 0.584 ' CD1' ' O ' ' A' ' 104' ' ' LEU . 2.0 p90 -121.8 143.2 49.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.112 . . . . 0.0 110.991 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 93' ' ' GLU . . . . . 0.468 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 10.4 tt0 -99.24 141.78 31.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.568 1.168 . . . . 0.0 110.296 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . 0.475 HD12 ' CD2' ' A' ' 119' ' ' LEU . 1.9 mm? -100.59 107.11 18.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.278 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . 0.414 ' CG ' HG13 ' A' ' 82' ' ' VAL . 11.6 mmtt -76.41 104.15 6.78 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.489 1.118 . . . . 0.0 109.325 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -91.52 168.61 11.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 111.01 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -102.62 -14.95 16.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 110.312 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -87.45 44.17 1.16 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.31 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 99' ' ' LYS . . . . . 0.492 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.7 OUTLIER 44.77 86.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 109.309 -179.991 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 100' ' ' SER . . . . . 0.492 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 2.2 t 159.9 174.51 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.125 . . . . 0.0 109.998 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 101' ' ' SER . . . . . 0.433 ' CB ' ' OE2' ' A' ' 93' ' ' GLU . 0.3 OUTLIER -164.68 138.86 5.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 109.97 -179.997 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . 0.567 ' CE2' HG12 ' A' ' 73' ' ' ILE . 42.5 m-85 -97.08 166.77 11.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 110.995 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -128.88 100.13 5.56 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.518 1.136 . . . . 0.0 109.3 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . 0.584 ' O ' ' CD1' ' A' ' 92' ' ' PHE . 4.8 mp -103.85 122.55 45.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 109.283 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -127.14 134.81 50.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.324 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 106' ' ' ALA . . . . . 0.464 ' CB ' ' HB3' ' A' ' 111' ' ' GLU . . . -100.73 -179.65 4.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.577 1.173 . . . . 0.0 109.315 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 2.9 t0 -89.47 -28.88 19.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 109.296 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 70.5 m -129.92 155.01 46.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 110.023 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 109' ' ' GLU . . . . . 0.473 ' O ' ' N ' ' A' ' 113' ' ' GLU . 3.7 pt-20 -48.67 -49.5 37.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.575 1.172 . . . . 0.0 110.345 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.435 ' O ' ' HG2' ' A' ' 113' ' ' GLU . 2.2 p -51.9 -65.83 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 0.0 109.299 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . 0.464 ' HB3' ' CB ' ' A' ' 106' ' ' ALA . 3.4 mt-10 -47.83 -25.42 1.28 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.446 1.091 . . . . 0.0 110.29 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 112' ' ' MET . . . . . 0.431 ' HB3' ' O ' ' A' ' 109' ' ' GLU . 1.7 ttp -86.41 -33.36 20.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 111.007 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 113' ' ' GLU . . . . . 0.473 ' N ' ' O ' ' A' ' 109' ' ' GLU . 5.4 pt-20 -80.55 -37.46 31.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.141 . . . . 0.0 110.355 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 114' ' ' GLU . . . . . 0.452 ' CB ' ' HE2' ' A' ' 20' ' ' LYS . 3.5 mt-10 -48.76 -59.62 3.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 110.305 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 115' ' ' TRP . . . . . 0.543 ' CZ3' HD11 ' A' ' 57' ' ' LEU . 92.8 m95 -59.8 -54.79 42.1 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.565 1.166 . . . . 0.0 107.993 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 116' ' ' ILE . . . . . 0.45 ' C ' ' O ' ' A' ' 115' ' ' TRP . 3.6 mt -37.09 -32.68 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 109.266 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 117' ' ' THR . . . . . 0.587 ' O ' ' N ' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -86.44 -65.54 1.0 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 110.389 -179.986 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 118' ' ' ILE . . . . . 0.502 HG23 ' CD1' ' A' ' 119' ' ' LEU . 1.1 mp -40.09 -46.88 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.553 1.158 . . . . 0.0 109.268 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.502 ' CD1' HG23 ' A' ' 118' ' ' ILE . 4.4 mp -59.03 -69.43 0.2 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.311 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 120' ' ' ASN . . . . . 0.56 ' C ' ' OD1' ' A' ' 120' ' ' ASN . 21.9 p30 -56.4 -15.42 4.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 109.309 -179.957 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . 0.587 ' N ' ' O ' ' A' ' 117' ' ' THR . 10.9 tptt -72.19 -60.31 2.29 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.521 1.138 . . . . 0.0 109.291 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 122' ' ' ILE . . . . . 0.552 HG12 ' CD2' ' A' ' 55' ' ' TYR . 3.2 mp -61.15 -41.06 87.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 0.0 109.314 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 123' ' ' LEU . . . . . 0.491 ' CD1' ' HB3' ' A' ' 75' ' ' LEU . 0.0 OUTLIER -52.0 -32.71 35.02 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 0.0 109.305 179.932 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -84.49 -33.14 23.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 0.0 110.281 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 125' ' ' LEU . . . . . 0.472 ' CD1' HD13 ' A' ' 18' ' ' ILE . 3.3 mt -72.84 -32.26 65.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 1.2 m-20 -63.01 -32.82 74.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 1.5 t80 -68.28 -38.23 81.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 111.001 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 6.0 mt-10 -82.65 -23.67 34.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 110.336 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 109.318 179.983 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' ILE . . . . . 0.447 ' O ' ' CB ' ' A' ' 19' ' ' THR . 1.5 mt . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' THR . . . . . 0.447 ' CB ' ' O ' ' A' ' 18' ' ' ILE . 0.0 OUTLIER 169.87 167.05 0.06 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 110.426 179.977 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.539 ' HG2' ' CH2' ' A' ' 115' ' ' TRP . 0.0 OUTLIER 179.22 144.48 0.15 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.321 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' HIS . . . . . 0.807 ' CD2' ' CZ ' ' A' ' 44' ' ' PHE . 0.1 OUTLIER -150.22 145.31 26.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.128 . . . . 0.0 109.595 -179.981 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 170.56 175.34 39.22 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.483 1.114 . . . . 0.0 110.992 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' TRP . . . . . 0.453 ' HB3' ' CD ' ' A' ' 42' ' ' ARG . 74.2 m95 -96.43 106.64 18.91 Favored 'General case' 0 C--N 1.324 -0.506 0 N-CA-C 108.05 -1.092 . . . . 0.0 108.05 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.582 ' HB2' ' CD1' ' A' ' 45' ' ' PHE . 8.4 mt -103.0 -177.07 3.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 109.296 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . 0.472 ' HB2' ' CB ' ' A' ' 105' ' ' ALA . 18.3 m-85 -124.42 94.11 4.11 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 110.96 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -77.71 155.56 31.2 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.128 . . . . 0.0 109.301 179.955 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.983 0 O-C-N 124.503 1.127 . . . . 0.0 111.037 179.967 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . 0.406 ' O ' ' HA ' ' A' ' 25' ' ' TYR . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . 0.453 ' CD ' ' HB3' ' A' ' 23' ' ' TRP . 0.0 OUTLIER -114.93 136.3 53.26 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 1.1 . . . . 0.0 110.304 179.979 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . 0.408 ' CG ' ' O ' ' A' ' 60' ' ' TYR . 0.0 OUTLIER -149.02 164.2 35.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 110.303 -179.989 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 44' ' ' PHE . . . . . 0.807 ' CZ ' ' CD2' ' A' ' 21' ' ' HIS . 4.2 t80 -90.87 130.35 36.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 110.999 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 45' ' ' PHE . . . . . 0.626 ' O ' ' CD2' ' A' ' 21' ' ' HIS . 16.5 m-85 -107.25 119.39 39.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.539 1.149 . . . . 0.0 110.998 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 46' ' ' HIS . . . . . 0.626 ' CD2' ' CE1' ' A' ' 21' ' ' HIS . 14.3 t-160 -101.01 143.55 31.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.135 . . . . 0.0 109.571 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 14.7 tp -117.26 126.96 53.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.281 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 48' ' ' ILE . . . . . 0.425 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.0 OUTLIER -142.14 148.86 19.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 109.334 179.993 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 49' ' ' GLN . . . . . 0.574 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 40.6 tt0 -96.32 121.25 37.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 110.316 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 1.6 mm? . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.115 . . . . 0.0 109.317 179.994 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 5.6 m . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 110.036 -0.357 . . . . 0.0 110.036 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 55' ' ' TYR . . . . . 0.574 ' CE1' ' HB2' ' A' ' 49' ' ' GLN . 3.6 m-85 -118.1 147.78 42.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 111.016 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 8.6 m-20 -129.41 126.03 37.88 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.453 1.096 . . . . 0.0 109.314 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.555 HD12 ' CZ3' ' A' ' 115' ' ' TRP . 19.2 tp -92.04 100.9 13.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.154 . . . . 0.0 109.296 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 58' ' ' ASN . . . . . 0.402 ' O ' ' N ' ' A' ' 46' ' ' HIS . 21.9 m-20 -103.62 123.76 47.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.549 1.155 . . . . 0.0 109.299 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 59' ' ' PHE . . . . . 0.521 ' CE2' ' HB2' ' A' ' 70' ' ' LYS . 37.3 p90 -107.68 142.12 38.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 110.994 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 60' ' ' TYR . . . . . 0.52 ' CZ ' ' HB ' ' A' ' 65' ' ' ILE . 6.8 m-85 -119.23 174.12 6.53 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 110.99 -179.96 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 5.2 ptmt -76.17 -33.84 59.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 0.0 109.274 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -132.21 168.92 17.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.252 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 63' ' ' GLU . . . . . 0.566 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 1.3 mt-10 -59.66 -34.23 72.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 110.299 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 19.0 mttm -65.99 92.04 0.16 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.252 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 65' ' ' ILE . . . . . 0.52 ' HB ' ' CZ ' ' A' ' 60' ' ' TYR . 0.3 OUTLIER -83.89 -140.07 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 109.296 179.962 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 6.6 t 76.47 -55.29 0.58 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.471 1.107 . . . . 0.0 110.013 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 14.7 mttt -60.5 -169.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 109.363 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 35.6 mt-10 -70.9 119.59 74.12 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 110.24 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 69' ' ' PRO . . . . . 0.436 ' HB3' ' CZ ' ' A' ' 60' ' ' TYR . 18.4 Cg_endo -74.99 160.03 40.68 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.48 1.779 . . . . 0.0 111.019 179.941 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . 0.521 ' HB2' ' CE2' ' A' ' 59' ' ' PHE . 0.0 OUTLIER -68.24 -33.09 73.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.124 . . . . 0.0 109.291 179.999 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -179.28 -150.88 9.27 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.505 1.128 . . . . 0.0 111.029 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 17.9 t -169.26 171.28 8.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 0.768 . . . . 0.0 109.981 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 73' ' ' ILE . . . . . 0.579 HG12 ' CD2' ' A' ' 102' ' ' TYR . 22.5 mt -125.97 103.56 11.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 109.266 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 9.8 m-85 -63.67 77.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 111.011 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 75' ' ' LEU . . . . . 0.474 ' CD2' HG23 ' A' ' 73' ' ' ILE . 8.0 mt -52.12 -20.97 2.84 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.294 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 36.4 t0 -64.8 -22.83 67.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 58.0 m -105.95 -36.37 7.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.561 1.163 . . . . 0.0 109.96 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 78' ' ' CYS . . . . . . . . . . . . . 2.3 t -43.24 127.63 4.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 0.0 108.304 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 6.4 mtp -86.01 -38.14 18.21 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 111.006 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 174.85 -179.96 45.81 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.512 1.132 . . . . 0.0 110.992 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 15.9 t -110.38 130.5 63.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.536 0.786 . . . . 0.0 109.298 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 82' ' ' VAL . . . . . 0.472 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 29.1 m -106.34 167.95 3.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 6.4 mt-30 -109.63 132.4 54.17 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.574 1.171 . . . . 0.0 110.31 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 84' ' ' ASN . . . . . 0.493 ' O ' ' CB ' ' A' ' 85' ' ' ASN . 13.6 m-20 -119.91 -88.18 0.62 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 109.277 -179.965 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . 0.493 ' CB ' ' O ' ' A' ' 84' ' ' ASN . 2.7 t-20 81.58 -52.23 0.27 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 109.294 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 9.0 mmmt -42.84 -27.46 0.18 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 0.0 109.27 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . 0.485 ' CG2' ' N ' ' A' ' 88' ' ' ARG . 12.1 m -81.0 -55.46 8.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.487 1.117 . . . . 0.0 109.305 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 88' ' ' ARG . . . . . 0.485 ' N ' ' CG2' ' A' ' 87' ' ' VAL . 27.6 ttm-85 -150.37 144.11 25.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 110.277 -179.955 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 9.4 mtt180 -43.05 107.76 0.09 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 110.266 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 90' ' ' PHE . . . . . . . . . . . . . 13.1 m-85 67.79 73.8 0.31 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.984 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 91' ' ' ALA . . . . . 0.4 ' O ' ' HB2' ' A' ' 84' ' ' ASN . . . -130.64 133.63 46.3 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.452 1.095 . . . . 0.0 109.299 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . 0.586 ' CE2' ' HB3' ' A' ' 104' ' ' LEU . 0.6 OUTLIER -126.43 141.7 51.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.148 . . . . 0.0 110.989 -179.984 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 93' ' ' GLU . . . . . 0.472 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 1.2 tt0 -98.99 143.04 29.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 110.319 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . 0.491 HD12 ' CD2' ' A' ' 119' ' ' LEU . 3.0 mm? -101.08 107.74 19.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.125 . . . . 0.0 109.311 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 20.6 mmtt -76.78 114.7 15.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 96' ' ' MET . . . . . 0.505 ' SD ' ' CE2' ' A' ' 102' ' ' TYR . 0.7 OUTLIER -100.08 149.15 23.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 110.979 -179.992 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 1.2 pt20 -65.04 -14.88 61.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.103 . . . . 0.0 110.338 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 98' ' ' ASP . . . . . 0.427 ' O ' ' HB2' ' A' ' 99' ' ' LYS . 0.3 OUTLIER -91.14 24.14 2.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.438 1.086 . . . . 0.0 109.314 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 99' ' ' LYS . . . . . 0.427 ' HB2' ' O ' ' A' ' 98' ' ' ASP . 0.1 OUTLIER 75.05 -55.39 0.65 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.301 179.996 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 100' ' ' SER . . . . . 0.411 ' O ' ' HB2' ' A' ' 96' ' ' MET . 14.7 m -44.82 169.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.961 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -165.43 138.77 4.5 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.509 1.131 . . . . 0.0 109.995 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 102' ' ' TYR . . . . . 0.579 ' CD2' HG12 ' A' ' 73' ' ' ILE . 30.0 m-85 -88.94 162.01 16.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 111.023 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 7.1 tp -119.1 94.97 4.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 0.0 109.296 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . 0.586 ' HB3' ' CE2' ' A' ' 92' ' ' PHE . 5.1 mp -93.92 156.68 16.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.545 1.153 . . . . 0.0 109.261 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . 0.472 ' CB ' ' HB2' ' A' ' 25' ' ' TYR . . . -163.19 137.06 5.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 109.308 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 106' ' ' ALA . . . . . 0.462 ' CB ' ' HB3' ' A' ' 111' ' ' GLU . . . -105.93 174.79 5.73 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.314 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 16.9 m-20 -84.57 -28.37 26.63 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.304 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 69.1 m -135.96 156.7 48.36 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.488 1.118 . . . . 0.0 109.983 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 109' ' ' GLU . . . . . 0.465 ' O ' ' N ' ' A' ' 113' ' ' GLU . 5.1 tt0 -45.25 -51.26 11.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 110.311 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 110' ' ' VAL . . . . . 0.405 ' CG1' ' H ' ' A' ' 111' ' ' GLU . 2.7 p -51.24 -62.73 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . 0.462 ' HB3' ' CB ' ' A' ' 106' ' ' ALA . 5.1 mt-10 -51.44 -21.94 2.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.109 . . . . 0.0 110.271 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 112' ' ' MET . . . . . 0.457 ' CA ' ' HB2' ' A' ' 106' ' ' ALA . 3.1 ttp -89.92 -31.91 17.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 0.0 110.992 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 113' ' ' GLU . . . . . 0.465 ' N ' ' O ' ' A' ' 109' ' ' GLU . 6.5 pt-20 -82.38 -36.8 26.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 110.342 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 2.6 mt-10 -51.05 -58.08 7.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 110.289 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 115' ' ' TRP . . . . . 0.555 ' CZ3' HD12 ' A' ' 57' ' ' LEU . 93.2 m95 -62.69 -55.83 23.26 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.009 -1.108 . . . . 0.0 108.009 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 116' ' ' ILE . . . . . 0.457 ' C ' ' O ' ' A' ' 115' ' ' TRP . 3.2 mt -36.04 -34.88 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.493 1.12 . . . . 0.0 109.324 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 117' ' ' THR . . . . . 0.589 ' O ' ' N ' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -81.34 -67.17 0.8 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.441 1.088 . . . . 0.0 110.382 -179.992 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 118' ' ' ILE . . . . . 0.539 HG22 ' CD1' ' A' ' 119' ' ' LEU . 1.1 mp -38.63 -53.3 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 109.297 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 119' ' ' LEU . . . . . 0.539 ' CD1' HG22 ' A' ' 118' ' ' ILE . 2.7 mp -51.25 -65.89 0.48 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 120' ' ' ASN . . . . . 0.601 ' C ' ' OD1' ' A' ' 120' ' ' ASN . 16.3 p30 -62.26 -10.81 11.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 109.297 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . 0.589 ' N ' ' O ' ' A' ' 117' ' ' THR . 0.7 OUTLIER -73.22 -58.69 3.13 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.141 . . . . 0.0 109.338 179.938 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 122' ' ' ILE . . . . . 0.487 ' CG2' ' HB2' ' A' ' 55' ' ' TYR . 5.1 mp -66.04 -30.42 49.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 109.305 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 123' ' ' LEU . . . . . 0.464 HD13 ' N ' ' A' ' 123' ' ' LEU . 0.0 OUTLIER -63.24 -54.22 40.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.388 179.94 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 4.9 mt-30 -66.89 -34.0 76.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.322 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 125' ' ' LEU . . . . . 0.44 HD11 ' N ' ' A' ' 125' ' ' LEU . 6.2 mp -72.2 -38.63 69.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.138 . . . . 0.0 109.289 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 126' ' ' ASN . . . . . 0.435 ' N ' ' O ' ' A' ' 122' ' ' ILE . 1.3 m-20 -53.22 -33.96 55.05 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 109.332 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 9.6 t80 -67.09 -48.0 69.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 111.029 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 8.2 mt-10 -71.54 -25.82 62.39 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.425 1.078 . . . . 0.0 110.307 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.135 . . . . 0.0 109.293 179.978 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.013 0 N-CA-C 110.971 -0.852 . . . . 0.0 110.971 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 16.0 m -143.38 -59.21 0.41 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.527 0.78 . . . . 0.0 110.016 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -179.96 168.79 1.28 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.445 1.091 . . . . 0.0 109.988 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 124.33 138.82 5.19 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.535 1.147 . . . . 0.0 111.041 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 83.6 p -119.08 74.43 0.98 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.468 0.746 . . . . 0.0 110.029 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.4 t 39.92 75.5 0.08 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.488 1.117 . . . . 0.0 110.034 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 40.3 -150.74 0.12 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.546 1.154 . . . . 0.0 111.02 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -132.16 -170.44 2.41 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.481 0.754 . . . . 0.0 109.338 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -167.16 -173.31 2.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 2.2 m 62.7 21.8 12.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 110.038 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 23.9 mt -101.79 125.45 48.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.122 . . . . 0.0 109.28 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . 0.412 ' HA3' ' N ' ' A' ' 140' ' ' HIS . . . 153.82 169.08 18.36 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.524 1.14 . . . . 0.0 110.963 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.3 m -139.78 -175.2 4.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.504 0.767 . . . . 0.0 110.007 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -156.13 155.75 33.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 110.304 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 tttp 54.71 170.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.301 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -66.81 -124.08 0.02 OUTLIER Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.466 1.104 . . . . 0.0 111.004 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 166.74 -153.18 22.7 Favored Glycine 0 CA--C 1.53 1.024 0 N-CA-C 110.996 -0.842 . . . . 0.0 110.996 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . 0.503 HD13 ' CD2' ' A' ' 125' ' ' LEU . 1.2 mt -110.7 -170.11 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.514 0.773 . . . . 0.0 109.344 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' THR . . . . . 0.442 ' CB ' ' O ' ' A' ' 18' ' ' ILE . 0.0 OUTLIER 170.1 170.04 0.06 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.471 1.107 . . . . 0.0 110.433 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.585 ' HG2' ' CZ2' ' A' ' 115' ' ' TRP . 2.9 tttp 176.0 147.95 0.1 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.332 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . 0.467 ' N ' ' HG3' ' A' ' 20' ' ' LYS . 31.1 p-80 -150.34 148.75 29.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.103 . . . . 0.0 109.643 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 165.88 169.74 29.89 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.516 1.135 . . . . 0.0 110.991 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 32.0 m95 -88.92 118.78 28.88 Favored 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 107.966 -1.124 . . . . 0.0 107.966 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.5 ' HB2' ' CD1' ' A' ' 45' ' ' PHE . 6.1 mt -110.57 -177.89 3.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 4.0 m-85 -124.88 90.99 3.34 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.432 1.082 . . . . 0.0 110.993 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 2.7 ttpt -74.95 150.1 39.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.274 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -131.46 -171.14 12.79 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.513 1.133 . . . . 0.0 111.019 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 11.0 t30 -103.84 -37.39 7.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 0.771 . . . . 0.0 109.275 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER 67.27 127.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 111.035 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . 0.503 ' HB3' ' CG1' ' A' ' 35' ' ' VAL . 1.1 m-80 -170.83 -179.12 2.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.1 . . . . 0.0 109.326 -179.949 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 2.3 m -52.83 -81.97 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 0.0 109.995 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . 0.474 ' CB ' HG12 ' A' ' 35' ' ' VAL . . . -49.34 176.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.312 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.454 ' CG2' ' N ' ' A' ' 34' ' ' SER . 1.1 tp -90.71 -53.92 8.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 109.334 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.454 ' N ' ' CG2' ' A' ' 33' ' ' ILE . 58.7 m -50.62 -21.91 1.79 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.442 1.089 . . . . 0.0 110.018 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.503 ' CG1' ' HB3' ' A' ' 30' ' ' ASN . 10.3 p -92.77 -39.28 11.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.273 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.462 ' CG2' HG21 ' A' ' 87' ' ' VAL . 0.5 OUTLIER -52.88 -41.54 64.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 110.417 -179.949 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' MET . . . . . 0.464 ' O ' ' C ' ' A' ' 38' ' ' ARG . 0.8 OUTLIER -94.34 -31.6 13.96 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.534 1.146 . . . . 0.0 111.006 179.962 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' ARG . . . . . 0.464 ' C ' ' O ' ' A' ' 37' ' ' MET . 0.1 OUTLIER 34.31 47.07 0.19 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 0.0 110.314 -179.993 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 2.3 m 74.95 72.45 0.1 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.107 . . . . 0.0 109.976 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.569 ' CZ ' HG12 ' A' ' 87' ' ' VAL . 0.3 OUTLIER -45.38 115.66 0.98 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.124 . . . . 0.0 111.024 179.959 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 7.1 mmtt -102.28 151.86 21.73 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.134 . . . . 0.0 109.348 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 8.5 ttt180 -103.88 139.11 39.51 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.491 1.119 . . . . 0.0 110.272 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -148.7 157.13 43.23 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.309 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' PHE . . . . . 0.571 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 60.5 t80 -86.01 107.16 17.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 110.963 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' PHE . . . . . 0.5 ' CD1' ' HB2' ' A' ' 24' ' ' LEU . 14.8 m-85 -90.24 114.57 26.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 111.01 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 2.5 t-80 -111.06 136.13 50.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 109.649 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 58.4 tp -100.17 136.08 40.61 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.457 1.098 . . . . 0.0 109.276 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' ILE . . . . . 0.427 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -141.35 145.65 24.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 109.315 179.985 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . 0.567 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 42.2 tt0 -93.84 115.92 28.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.145 . . . . 0.0 110.29 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.413 HD22 ' N ' ' A' ' 56' ' ' ASN . 1.0 OUTLIER -52.67 164.71 0.33 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 109.247 -179.982 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -78.78 61.74 3.99 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.497 1.123 . . . . 0.0 110.952 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 22.6 t0 -165.39 -43.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 0.769 . . . . 0.0 109.312 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . 0.401 ' HA2' ' NE2' ' A' ' 49' ' ' GLN . . . 150.87 -27.19 1.03 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.47 1.106 . . . . 0.0 110.965 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 5.9 p -66.55 167.85 10.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 0.791 . . . . 0.0 110.016 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' TYR . . . . . 0.581 ' CD2' HG12 ' A' ' 122' ' ' ILE . 1.9 m-85 -122.51 136.35 54.87 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 111.008 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . 0.413 ' N ' HD22 ' A' ' 50' ' ' LEU . 6.0 m-20 -124.88 131.63 53.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 109.267 -179.942 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.414 HD11 ' CZ3' ' A' ' 115' ' ' TRP . 23.7 tp -94.61 107.87 19.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.283 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 2.5 m-20 -110.91 129.1 55.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' PHE . . . . . 0.456 ' CD2' ' HB2' ' A' ' 70' ' ' LYS . 18.1 p90 -110.5 139.02 46.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 111.035 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' TYR . . . . . 0.52 ' CZ ' ' HB ' ' A' ' 65' ' ' ILE . 6.9 m-85 -115.84 175.0 5.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.122 . . . . 0.0 111.022 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 4.5 pttt -70.09 -30.99 68.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.554 1.159 . . . . 0.0 109.293 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -141.84 -161.45 1.23 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 109.263 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' GLU . . . . . 0.571 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 8.8 mt-10 -79.46 -32.22 42.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.116 . . . . 0.0 110.295 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -63.65 99.04 0.2 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.146 . . . . 0.0 109.285 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.52 ' HB ' ' CZ ' ' A' ' 60' ' ' TYR . 0.5 OUTLIER -97.32 -142.14 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 109.289 179.957 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 66' ' ' SER . . . . . 0.455 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 1.4 t 81.75 -50.37 0.24 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.967 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 7.8 mttp -72.52 -171.06 0.74 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 109.25 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -72.84 119.98 78.38 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 110.289 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 69' ' ' PRO . . . . . 0.427 ' HB3' ' CZ ' ' A' ' 60' ' ' TYR . 18.2 Cg_endo -74.99 172.17 16.9 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.533 1.807 . . . . 0.0 110.984 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . 0.456 ' HB2' ' CD2' ' A' ' 59' ' ' PHE . 0.6 OUTLIER -70.99 -29.8 65.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.255 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . 179.06 172.16 43.04 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.483 1.114 . . . . 0.0 111.013 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.3 p -138.98 137.05 36.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 0.772 . . . . 0.0 109.989 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . 0.501 HG12 ' CE2' ' A' ' 102' ' ' TYR . 6.0 mt -98.27 120.48 47.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 109.265 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 12.4 m-85 -75.97 74.47 2.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.106 . . . . 0.0 111.017 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 75' ' ' LEU . . . . . 0.465 ' CD2' HG22 ' A' ' 73' ' ' ILE . 6.2 mt -46.62 -30.26 2.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.104 . . . . 0.0 109.261 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 21.5 t0 -54.08 -23.63 14.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 109.328 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 77' ' ' SER . . . . . 0.432 ' O ' ' C ' ' A' ' 78' ' ' CYS . 36.0 m -103.73 -32.24 9.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.132 . . . . 0.0 110.018 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . 0.469 ' HB3' ' CD1' ' A' ' 123' ' ' LEU . 52.9 t -39.6 127.78 1.94 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 108.295 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 1.7 mtp -83.15 -44.56 14.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 111.022 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 175.24 166.87 33.61 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.507 1.13 . . . . 0.0 111.002 179.946 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . 0.443 ' CG1' HG12 ' A' ' 116' ' ' ILE . 46.6 t -101.07 127.82 53.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.526 0.78 . . . . 0.0 109.308 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . 0.498 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 27.8 m -104.7 170.67 1.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.258 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -114.37 111.69 21.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 110.297 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 84' ' ' ASN . . . . . 0.563 ' O ' ' CB ' ' A' ' 85' ' ' ASN . 19.0 m-20 -75.52 -80.0 0.09 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.088 . . . . 0.0 109.3 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . 0.563 ' CB ' ' O ' ' A' ' 84' ' ' ASN . 0.7 OUTLIER 86.83 -43.85 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 109.304 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 9.7 mmtp -52.47 -64.66 0.75 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 109.284 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . 0.569 HG12 ' CZ ' ' A' ' 40' ' ' PHE . 20.1 t -48.57 -71.58 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 109.319 -179.967 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -127.23 167.88 15.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.458 1.099 . . . . 0.0 110.309 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 1.5 mmt180 -61.03 -43.79 98.37 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 110.29 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 90' ' ' PHE . . . . . . . . . . . . . 14.7 m-85 -120.13 74.73 1.05 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 111.025 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -135.41 131.49 36.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.45 1.094 . . . . 0.0 109.279 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . 0.558 ' N ' ' CD1' ' A' ' 92' ' ' PHE . 1.0 OUTLIER -125.41 143.31 51.04 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.527 1.142 . . . . 0.0 111.049 179.973 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 93' ' ' GLU . . . . . 0.498 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 4.2 tt0 -99.71 140.34 34.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.459 1.1 . . . . 0.0 110.337 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . 0.469 HD23 ' CD2' ' A' ' 104' ' ' LEU . 3.0 mm? -98.66 112.02 24.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.148 . . . . 0.0 109.317 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.453 ' CG ' HG13 ' A' ' 82' ' ' VAL . 5.7 mmtp -82.95 96.34 8.27 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.327 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 96' ' ' MET . . . . . 0.405 ' HB2' ' O ' ' A' ' 100' ' ' SER . 0.1 OUTLIER -77.35 178.47 7.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 111.002 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -112.67 -14.62 13.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.449 1.093 . . . . 0.0 110.266 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -89.82 39.14 0.94 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 109.222 -179.93 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 99' ' ' LYS . . . . . 0.528 ' O ' ' CB ' ' A' ' 100' ' ' SER . 2.5 mmtt 51.95 88.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.302 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 100' ' ' SER . . . . . 0.528 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 2.5 t 157.39 175.06 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.505 1.128 . . . . 0.0 110.038 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 101' ' ' SER . . . . . 0.432 ' N ' ' OG ' ' A' ' 100' ' ' SER . 1.0 OUTLIER -164.53 141.25 6.26 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 109.996 -179.96 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . 0.501 ' CE2' HG12 ' A' ' 73' ' ' ILE . 60.6 m-85 -100.61 146.67 26.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 111.022 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -103.2 100.82 10.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 0.0 109.305 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . 0.483 ' HB3' ' CZ ' ' A' ' 92' ' ' PHE . 4.8 mp -99.43 154.9 17.85 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.511 1.132 . . . . 0.0 109.342 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . 0.405 ' O ' ' CD2' ' A' ' 24' ' ' LEU . . . -161.52 136.23 7.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 109.312 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 106' ' ' ALA . . . . . 0.453 ' CB ' ' HB3' ' A' ' 111' ' ' GLU . . . -104.65 174.36 5.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -80.47 -35.73 34.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.287 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 3.0 m -128.25 160.8 31.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.997 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 109' ' ' GLU . . . . . 0.464 ' O ' ' N ' ' A' ' 113' ' ' GLU . 14.0 pt-20 -50.4 -48.15 56.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.541 1.15 . . . . 0.0 110.339 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.416 ' O ' ' HG2' ' A' ' 113' ' ' GLU . 2.5 p -52.51 -63.82 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 0.0 109.334 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . 0.453 ' HB3' ' CB ' ' A' ' 106' ' ' ALA . 3.1 mt-10 -50.17 -22.06 1.56 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 110.297 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 112' ' ' MET . . . . . 0.434 ' HB3' ' O ' ' A' ' 109' ' ' GLU . 1.8 ttp -89.78 -32.68 16.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 110.964 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 113' ' ' GLU . . . . . 0.464 ' N ' ' O ' ' A' ' 109' ' ' GLU . 8.8 pt-20 -80.6 -40.09 26.37 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 110.258 -179.943 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 114' ' ' GLU . . . . . 0.442 ' CB ' ' HE2' ' A' ' 20' ' ' LYS . 2.4 mt-10 -50.58 -57.29 8.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.128 . . . . 0.0 110.344 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 115' ' ' TRP . . . . . 0.585 ' CZ2' ' HG2' ' A' ' 20' ' ' LYS . 60.3 m95 -56.74 -53.74 54.25 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.971 -1.122 . . . . 0.0 107.971 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 116' ' ' ILE . . . . . 0.443 HG12 ' CG1' ' A' ' 81' ' ' VAL . 45.4 mt -48.24 -28.5 1.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.512 1.133 . . . . 0.0 109.272 -179.945 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 117' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -88.28 -37.45 16.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 0.0 110.434 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 118' ' ' ILE . . . . . 0.508 ' CG2' ' N ' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -66.13 -65.95 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.47 1.106 . . . . 0.0 109.32 -180.0 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.508 ' N ' ' CG2' ' A' ' 118' ' ' ILE . 68.3 mt -48.13 -52.58 19.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 109.288 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 120' ' ' ASN . . . . . 0.407 ' HA ' HD23 ' A' ' 123' ' ' LEU . 53.6 m-20 -52.59 -43.52 65.36 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 109.345 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 12.4 mttt -53.97 -62.88 1.37 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.282 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . 0.581 HG12 ' CD2' ' A' ' 55' ' ' TYR . 3.9 mp -58.03 -34.45 49.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.306 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 123' ' ' LEU . . . . . 0.469 ' CD1' ' HB3' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -63.81 -57.12 10.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.564 1.165 . . . . 0.0 109.297 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -65.91 -42.25 90.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.482 1.114 . . . . 0.0 110.26 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 125' ' ' LEU . . . . . 0.503 ' CD2' HD13 ' A' ' 18' ' ' ILE . 0.4 OUTLIER -65.06 -35.23 80.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.251 -179.973 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 126' ' ' ASN . . . . . 0.411 ' ND2' HG22 ' A' ' 122' ' ' ILE . 5.7 m-20 -56.28 -32.82 64.92 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.487 1.117 . . . . 0.0 109.28 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.0 t80 -71.26 -43.72 66.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 111.002 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 6.1 mt-10 -77.19 -23.63 51.46 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.52 1.138 . . . . 0.0 110.321 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 129' ' ' ALA . . . . . 0.427 ' N ' ' O ' ' A' ' 125' ' ' LEU . . . -70.53 -37.48 74.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.456 1.098 . . . . 0.0 109.362 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -60.03 -51.62 68.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.435 1.085 . . . . 0.0 109.324 179.916 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 6.2 mmt -66.98 -24.29 66.03 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.525 1.141 . . . . 0.0 110.955 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 7.6 mt-30 -80.81 -38.8 27.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 110.333 179.939 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 133' ' ' GLU . . . . . . . . . . . . . 7.3 mt-10 -74.83 -38.83 61.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.112 . . . . 0.0 110.306 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -48.42 -47.51 37.86 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.499 1.124 . . . . 0.0 109.257 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 1.8 mmt180 -104.08 54.99 0.73 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.15 . . . . 0.0 110.306 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 23.9 t30 -167.26 105.92 0.56 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 0.0 109.279 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -102.21 -57.8 0.8 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.498 1.124 . . . . 0.0 110.99 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 60.0 m-20 -42.63 110.8 0.2 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 0.773 . . . . 0.0 109.304 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 25.0 p -170.46 147.76 3.03 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.436 1.085 . . . . 0.0 110.044 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 140' ' ' HIS . . . . . 0.412 ' N ' ' HA3' ' A' ' 12' ' ' GLY . 3.2 t-160 -126.37 140.86 52.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.609 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -142.75 176.72 8.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.11 . . . . 0.0 110.263 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -161.51 126.92 3.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.322 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -140.95 135.18 30.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.118 . . . . 0.0 109.28 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 19.7 tp10 -177.88 99.96 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.446 1.091 . . . . 0.0 110.284 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -143.33 128.15 18.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 109.996 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . 45.34 92.63 0.01 OUTLIER Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.468 1.105 . . . . 0.0 111.005 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -55.07 0.08 OUTLIER 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.461 1.769 . . . . 0.0 110.962 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 11.2 p 178.76 165.5 0.86 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.984 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -164.22 145.41 8.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.979 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.968 0 O-C-N 124.445 1.091 . . . . 0.0 111.031 -179.998 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.067 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 39.1 p -151.2 -61.36 0.18 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.548 0.793 . . . . 0.0 109.989 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 37.9 t -172.55 140.54 1.06 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.145 . . . . 0.0 109.974 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -80.89 -93.55 0.46 Allowed Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.478 1.111 . . . . 0.0 111.008 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 57.37 109.99 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.472 0.748 . . . . 0.0 109.965 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -155.32 131.94 10.51 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.509 1.13 . . . . 0.0 110.02 179.933 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -133.22 58.97 0.69 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.449 1.093 . . . . 0.0 110.976 -179.933 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -177.35 171.43 1.99 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 0.749 . . . . 0.0 109.261 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . 61.77 121.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.55 1.156 . . . . 0.0 109.324 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 5.1 m -144.4 174.64 10.75 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.472 1.108 . . . . 0.0 110.008 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 65.38 124.19 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.517 1.136 . . . . 0.0 109.333 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 112.8 122.71 4.02 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.481 1.113 . . . . 0.0 110.978 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 12.9 p 174.38 171.99 0.21 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 0.754 . . . . 0.0 109.964 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 62.68 170.33 0.14 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 110.292 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -47.97 170.95 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 109.293 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 133.68 55.97 0.07 OUTLIER Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.479 1.112 . . . . 0.0 110.995 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -86.91 97.52 2.27 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 111.026 -0.83 . . . . 0.0 111.026 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . 0.446 HD13 ' CD2' ' A' ' 125' ' ' LEU . 2.6 mt -121.86 179.5 2.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.52 0.777 . . . . 0.0 109.315 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' THR . . . . . 0.434 ' CB ' ' O ' ' A' ' 18' ' ' ILE . 0.0 OUTLIER 170.88 170.73 0.07 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 110.418 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.6 ' HG2' ' CZ2' ' A' ' 115' ' ' TRP . 8.7 tttm 177.58 147.75 0.14 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . 0.797 ' CD2' ' CZ ' ' A' ' 44' ' ' PHE . 0.9 OUTLIER -153.96 137.82 16.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.623 179.938 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 176.56 159.69 22.49 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.52 1.137 . . . . 0.0 111.0 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 45.1 m95 -78.87 104.44 9.5 Favored 'General case' 0 C--N 1.324 -0.517 0 N-CA-C 108.002 -1.11 . . . . 0.0 108.002 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.606 HD22 ' CD1' ' A' ' 115' ' ' TRP . 2.9 tp -103.72 169.29 8.6 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . 0.554 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 65.1 m-85 -115.25 105.39 12.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 110.974 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -105.41 135.23 47.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.134 . . . . 0.0 109.329 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -140.56 -152.05 5.72 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.477 1.11 . . . . 0.0 110.965 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 10.4 t30 -127.46 106.31 9.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 0.76 . . . . 0.0 109.307 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -53.6 153.39 4.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.536 1.147 . . . . 0.0 110.987 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.6 t30 171.6 143.71 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 109.263 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 6.7 t -40.78 -69.92 0.12 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 110.025 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -51.16 117.07 2.33 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 109.262 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.489 ' CD1' ' HG2' ' A' ' 37' ' ' MET . 0.2 OUTLIER -56.32 -35.64 43.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.446 1.091 . . . . 0.0 109.304 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.424 ' N ' HG23 ' A' ' 33' ' ' ILE . 33.3 m -60.32 -32.28 71.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 109.983 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.405 ' HA ' ' CG ' ' A' ' 38' ' ' ARG . 41.9 t -92.47 -43.77 13.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.286 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.422 HG23 ' N ' ' A' ' 37' ' ' MET . 0.5 OUTLIER -42.73 -50.25 5.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.418 180.0 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' MET . . . . . 0.489 ' HG2' ' CD1' ' A' ' 33' ' ' ILE . 0.0 OUTLIER -91.95 -29.83 16.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 111.0 179.997 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' ARG . . . . . 0.473 ' C ' ' O ' ' A' ' 37' ' ' MET . 0.0 OUTLIER 33.26 44.57 0.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 110.282 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 4.3 m 77.79 70.53 0.05 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 110.036 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.508 ' CZ ' ' CG1' ' A' ' 87' ' ' VAL . 0.6 OUTLIER -38.14 121.85 0.99 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.529 1.143 . . . . 0.0 111.005 -179.943 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 4.9 mttm -106.54 132.71 52.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 109.339 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . 0.554 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 13.0 ttp-105 -93.6 132.82 37.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 110.308 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 13.2 mmt85 -145.66 140.61 27.42 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 110.289 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' PHE . . . . . 0.797 ' CZ ' ' CD2' ' A' ' 21' ' ' HIS . 5.4 t80 -72.45 110.84 7.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.526 1.141 . . . . 0.0 110.99 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' PHE . . . . . 0.555 ' O ' ' CD2' ' A' ' 21' ' ' HIS . 3.0 m-85 -87.72 118.03 26.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.448 1.093 . . . . 0.0 111.021 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.631 ' HB2' ' CE1' ' A' ' 21' ' ' HIS . 14.3 t-160 -100.79 144.93 29.16 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 109.61 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 27.1 tp -123.17 127.47 48.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 0.0 109.312 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' ILE . . . . . 0.412 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -142.14 149.36 19.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 109.328 179.999 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . 0.435 ' HB2' ' CZ ' ' A' ' 55' ' ' TYR . 36.3 tt0 -95.64 126.67 41.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 110.234 -179.914 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.413 HD13 ' ND2' ' A' ' 56' ' ' ASN . 2.1 mm? -63.5 -175.82 0.14 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 0.0 109.291 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -74.64 -47.91 14.31 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.519 1.137 . . . . 0.0 111.034 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 18.1 m-20 -51.94 -50.47 61.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 0.759 . . . . 0.0 109.265 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 151.36 -20.22 0.93 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.507 1.129 . . . . 0.0 111.017 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 23.6 t -64.01 177.96 0.72 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 0.743 . . . . 0.0 109.971 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' TYR . . . . . 0.493 ' CB ' HG12 ' A' ' 122' ' ' ILE . 6.7 m-85 -127.39 139.58 52.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 111.004 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . 0.413 ' ND2' HD13 ' A' ' 50' ' ' LEU . 9.5 m-20 -120.6 126.09 49.4 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.54 1.15 . . . . 0.0 109.296 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.474 HD21 ' CD2' ' A' ' 45' ' ' PHE . 25.7 tp -91.65 102.15 14.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 109.302 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 22.6 m-20 -102.47 125.74 49.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.47 1.106 . . . . 0.0 109.291 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 59' ' ' PHE . . . . . 0.574 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 28.9 p90 -109.48 128.89 55.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 111.016 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 60' ' ' TYR . . . . . 0.52 ' CZ ' ' HB ' ' A' ' 65' ' ' ILE . 40.1 m-85 -107.39 178.06 4.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.124 . . . . 0.0 110.962 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -82.5 -31.71 29.14 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.449 1.093 . . . . 0.0 109.296 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -137.83 -170.32 2.75 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 63' ' ' GLU . . . . . 0.512 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 1.4 mt-10 -75.28 -33.23 61.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.14 . . . . 0.0 110.312 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 22.3 mttm -65.03 93.41 0.12 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.13 . . . . 0.0 109.329 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.52 ' HB ' ' CZ ' ' A' ' 60' ' ' TYR . 0.4 OUTLIER -92.27 -140.92 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.139 . . . . 0.0 109.306 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 66' ' ' SER . . . . . 0.406 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.9 t 78.42 -54.04 0.48 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 1.146 . . . . 0.0 109.953 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 31.6 mmtt -64.72 -168.33 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 0.0 109.294 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -72.42 123.04 89.0 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 110.324 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 167.96 25.9 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.544 1.813 . . . . 0.0 111.02 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . 0.457 ' HB2' ' CE1' ' A' ' 59' ' ' PHE . 0.1 OUTLIER -73.58 -30.9 63.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.132 . . . . 0.0 109.274 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.574 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -177.83 -153.5 11.23 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.48 1.112 . . . . 0.0 111.037 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 35.2 t -173.48 152.9 2.22 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.475 0.75 . . . . 0.0 110.04 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . 0.576 HG12 ' CE2' ' A' ' 102' ' ' TYR . 11.1 mt -110.18 114.4 46.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.465 1.103 . . . . 0.0 109.275 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 24.8 m-85 -72.97 73.74 1.16 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.547 1.154 . . . . 0.0 110.98 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 75' ' ' LEU . . . . . 0.478 ' CD2' HG22 ' A' ' 73' ' ' ILE . 9.9 mt -45.73 -31.04 1.81 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 10.0 t0 -49.88 -25.41 3.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.531 1.144 . . . . 0.0 109.335 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 77' ' ' SER . . . . . 0.4 ' O ' ' C ' ' A' ' 78' ' ' CYS . 3.1 m -103.97 -31.78 9.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 0.0 110.015 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . 0.468 ' SG ' ' CD2' ' A' ' 123' ' ' LEU . 53.6 t -41.42 118.01 0.99 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 108.32 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 79' ' ' MET . . . . . 0.417 ' N ' ' O ' ' A' ' 95' ' ' LYS . 2.1 mtp -74.59 -41.73 59.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 111.011 179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 171.25 173.89 38.59 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.528 1.143 . . . . 0.0 111.018 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . 0.439 ' CG1' HG12 ' A' ' 116' ' ' ILE . 46.2 t -106.0 129.85 58.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.488 0.758 . . . . 0.0 109.295 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . 0.473 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 17.1 m -99.47 172.88 1.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 29.6 mt-30 -114.3 124.93 53.21 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.497 1.123 . . . . 0.0 110.328 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 84' ' ' ASN . . . . . 0.422 ' ND2' HG23 ' A' ' 87' ' ' VAL . 1.1 t-20 -108.37 -165.48 1.04 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.522 1.139 . . . . 0.0 109.311 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 37.9 t-20 178.41 -39.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.458 1.099 . . . . 0.0 109.296 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.21 -53.15 22.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 109.339 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . 0.508 ' CG1' ' CZ ' ' A' ' 40' ' ' PHE . 21.1 t -59.11 -69.2 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -140.55 171.92 13.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.128 . . . . 0.0 110.267 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.3 -32.76 74.36 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.482 1.113 . . . . 0.0 110.286 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 90' ' ' PHE . . . . . . . . . . . . . 10.6 m-85 -126.01 76.34 1.58 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.482 1.114 . . . . 0.0 110.996 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -139.35 131.03 27.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 109.27 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . 0.539 ' CZ ' ' HB3' ' A' ' 104' ' ' LEU . 6.6 p90 -128.98 142.24 50.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 110.968 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 93' ' ' GLU . . . . . 0.473 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 2.9 tt0 -99.26 142.53 30.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 110.284 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . 0.434 ' N ' ' HG3' ' A' ' 93' ' ' GLU . 2.6 mm? -98.85 110.74 23.3 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.505 1.128 . . . . 0.0 109.309 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.417 ' O ' ' N ' ' A' ' 79' ' ' MET . 12.9 mmtt -83.15 110.31 17.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 109.321 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 96' ' ' MET . . . . . 0.403 ' HB2' ' O ' ' A' ' 100' ' ' SER . 0.4 OUTLIER -94.58 175.16 6.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 111.017 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -108.15 -16.15 14.33 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.106 . . . . 0.0 110.262 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 2.2 t0 -88.65 41.28 1.01 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 99' ' ' LYS . . . . . 0.511 ' O ' ' CB ' ' A' ' 100' ' ' SER . 2.7 mmtt 48.55 90.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 109.3 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 100' ' ' SER . . . . . 0.511 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 0.9 OUTLIER 158.35 171.04 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.153 . . . . 0.0 109.984 179.976 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -165.52 139.47 4.64 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 110.028 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . 0.576 ' CE2' HG12 ' A' ' 73' ' ' ILE . 59.3 m-85 -99.37 143.98 29.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.106 . . . . 0.0 111.048 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 35.8 tp -103.84 94.62 5.52 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 109.293 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . 0.539 ' HB3' ' CZ ' ' A' ' 92' ' ' PHE . 6.1 mp -92.89 155.18 17.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 109.32 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -161.86 138.2 8.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.306 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 106' ' ' ALA . . . . . 0.451 ' CB ' ' HB3' ' A' ' 111' ' ' GLU . . . -110.05 -178.47 3.53 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.31 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 14.4 m-20 -90.27 -35.0 15.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 109.32 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 69.1 m -124.65 152.02 44.17 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.132 . . . . 0.0 109.994 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 109' ' ' GLU . . . . . 0.446 ' O ' ' HB3' ' A' ' 112' ' ' MET . 12.2 pt-20 -46.76 -47.81 20.65 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.126 . . . . 0.0 110.299 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.446 ' O ' ' HG2' ' A' ' 113' ' ' GLU . 2.0 p -50.92 -66.74 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 109.283 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . 0.451 ' HB3' ' CB ' ' A' ' 106' ' ' ALA . 2.1 mt-10 -46.6 -27.04 1.02 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 110.289 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 112' ' ' MET . . . . . 0.446 ' HB3' ' O ' ' A' ' 109' ' ' GLU . 1.5 ttp -84.64 -32.99 23.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 111.003 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 113' ' ' GLU . . . . . 0.446 ' N ' ' O ' ' A' ' 109' ' ' GLU . 4.7 pt-20 -80.73 -39.68 26.57 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 110.345 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 114' ' ' GLU . . . . . 0.401 ' CB ' ' HE3' ' A' ' 20' ' ' LYS . 3.1 mt-10 -48.33 -54.54 13.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 110.293 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 115' ' ' TRP . . . . . 0.606 ' CD1' HD22 ' A' ' 24' ' ' LEU . 82.1 m95 -61.45 -56.25 22.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.141 . . . . 0.0 108.024 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 116' ' ' ILE . . . . . 0.439 ' O ' ' ND2' ' A' ' 120' ' ' ASN . 23.3 mt -43.53 -29.05 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 109.278 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 117' ' ' THR . . . . . 0.402 ' N ' ' C ' ' A' ' 115' ' ' TRP . 0.9 OUTLIER -89.44 -37.87 14.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.429 1.081 . . . . 0.0 110.379 179.999 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 118' ' ' ILE . . . . . 0.485 ' CG2' ' N ' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -66.57 -64.56 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.539 1.15 . . . . 0.0 109.302 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.485 ' N ' ' CG2' ' A' ' 118' ' ' ILE . 69.5 mt -49.0 -53.48 19.76 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 0.0 109.32 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 120' ' ' ASN . . . . . 0.439 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 61.0 m-20 -52.09 -39.78 60.24 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.117 . . . . 0.0 109.304 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 14.1 mttt -58.32 -59.32 5.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 0.0 109.276 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . 0.493 HG12 ' CB ' ' A' ' 55' ' ' TYR . 4.3 mp -61.75 -28.09 43.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 123' ' ' LEU . . . . . 0.468 ' CD2' ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -71.87 -48.5 45.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.531 1.144 . . . . 0.0 109.323 -179.974 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 4.9 mt-30 -72.2 -42.82 65.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 110.338 179.927 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 125' ' ' LEU . . . . . 0.446 ' CD2' HD13 ' A' ' 18' ' ' ILE . 0.2 OUTLIER -65.2 -31.34 72.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 109.285 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 126' ' ' ASN . . . . . 0.455 ' ND2' ' O ' ' A' ' 122' ' ' ILE . 3.3 m-20 -59.92 -37.6 79.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.277 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 12.0 t80 -69.23 -47.27 65.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.523 1.139 . . . . 0.0 111.013 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 3.5 mt-10 -71.8 -22.42 61.57 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.545 1.153 . . . . 0.0 110.309 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -70.82 -44.73 65.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.557 1.161 . . . . 0.0 109.299 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -54.0 -57.22 11.84 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 0.0 109.322 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 24.4 mmt -62.13 -28.0 69.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 111.013 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 5.5 mm-40 -74.21 -40.11 62.68 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 110.327 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 133' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -77.31 -38.65 50.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 110.309 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 14.4 mmtp -47.08 -48.93 22.45 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.437 1.085 . . . . 0.0 109.268 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 7.7 mmt180 -101.24 52.41 0.84 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 0.0 110.291 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 26.9 t-20 -177.25 114.31 0.09 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 0.0 109.255 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -63.3 -140.45 0.01 OUTLIER Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.549 1.156 . . . . 0.0 111.016 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 6.1 p30 170.23 166.89 0.06 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.518 0.775 . . . . 0.0 109.334 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 88.0 p -147.1 146.48 29.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.927 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 95.4 m-70 64.17 116.74 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.475 1.109 . . . . 0.0 109.591 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -159.64 162.48 35.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 110.297 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 17.6 t0 -169.29 136.47 1.77 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.312 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER 176.46 170.25 0.46 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 109.324 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 13.4 tt0 66.33 60.45 0.62 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 110.35 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 10.6 t -112.0 87.62 2.61 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 110.029 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . 125.22 -179.8 16.02 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.52 1.137 . . . . 0.0 110.983 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 171.43 18.34 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.524 1.802 . . . . 0.0 110.99 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 61.2 p -139.03 -58.53 0.6 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 109.955 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 60.89 161.92 0.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.948 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.993 0 O-C-N 124.517 1.136 . . . . 0.0 111.036 -179.977 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.032 0 N-CA-C 111.013 -0.835 . . . . 0.0 111.013 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 58.19 86.71 0.08 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 0.778 . . . . 0.0 110.026 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.9 m -174.49 163.26 3.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 109.98 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 53.96 -179.86 0.16 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.494 1.121 . . . . 0.0 111.038 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 22.1 t -173.96 132.26 0.42 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.576 0.809 . . . . 0.0 109.979 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -128.61 134.71 48.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 109.96 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -134.53 73.75 0.44 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.487 1.117 . . . . 0.0 111.016 179.93 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . 49.11 94.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.539 0.788 . . . . 0.0 109.284 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -165.3 152.4 10.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.12 . . . . 0.0 109.279 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 79.9 p -53.14 110.32 0.53 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 110.009 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 7.5 tp -137.52 116.62 12.53 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 109.321 179.951 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 168.93 126.75 0.87 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.504 1.128 . . . . 0.0 111.04 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -159.45 167.26 29.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 0.765 . . . . 0.0 109.961 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . 0.415 ' O ' ' O ' ' A' ' 15' ' ' LYS . 2.7 mp0 -138.91 166.0 25.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 110.3 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.415 ' O ' ' O ' ' A' ' 14' ' ' GLN . 0.6 OUTLIER 44.97 -169.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.461 1.101 . . . . 0.0 109.304 -179.979 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 73.63 105.94 0.07 OUTLIER Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.515 1.134 . . . . 0.0 111.011 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -156.29 84.77 0.14 Allowed Glycine 0 CA--C 1.53 0.98 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . 0.427 ' O ' ' CB ' ' A' ' 19' ' ' THR . 3.0 mt -118.94 177.61 2.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.533 0.784 . . . . 0.0 109.288 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' THR . . . . . 0.537 ' O ' ' CB ' ' A' ' 20' ' ' LYS . 0.0 OUTLIER 170.93 170.19 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 0.0 110.399 -179.993 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.537 ' CB ' ' O ' ' A' ' 19' ' ' THR . 0.0 OUTLIER 161.39 158.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 109.306 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 3.4 p-80 -142.38 -179.85 6.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.598 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 141.78 153.02 5.83 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.514 1.134 . . . . 0.0 110.965 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 24.3 m95 -77.84 130.17 36.32 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.579 ' HB2' ' CD1' ' A' ' 45' ' ' PHE . 6.4 mt -122.32 -176.52 3.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 0.0 109.315 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . 0.491 ' CZ ' ' HB2' ' A' ' 42' ' ' ARG . 16.3 m-85 -124.96 95.3 4.45 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 1.128 . . . . 0.0 110.998 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -82.61 155.41 24.45 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.504 1.127 . . . . 0.0 109.31 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . 0.573 ' HA3' ' CD1' ' A' ' 40' ' ' PHE . . . -176.25 -171.66 40.22 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.518 1.136 . . . . 0.0 111.031 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 6.4 p-10 -121.72 154.05 37.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 0.768 . . . . 0.0 109.248 -179.943 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.475 ' HG2' ' CD1' ' A' ' 103' ' ' LEU . 0.0 OUTLIER -97.87 138.62 34.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 110.998 -180.0 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -160.52 157.41 27.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.516 1.135 . . . . 0.0 109.309 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 33.9 p -39.45 -88.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.474 1.109 . . . . 0.0 110.038 179.958 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -49.16 167.62 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.471 1.107 . . . . 0.0 109.281 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 3.3 tp -91.82 -47.2 14.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 18.8 m -56.7 -20.42 21.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.985 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 41.8 t -94.44 -17.4 7.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.326 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.477 HG23 ' CG2' ' A' ' 87' ' ' VAL . 0.4 OUTLIER -80.21 -18.42 49.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.525 1.141 . . . . 0.0 110.396 179.964 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' MET . . . . . 0.581 ' O ' ' C ' ' A' ' 38' ' ' ARG . 0.1 OUTLIER -98.94 3.31 47.07 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.456 1.098 . . . . 0.0 110.978 179.993 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' ARG . . . . . 0.581 ' C ' ' O ' ' A' ' 37' ' ' MET . 0.0 OUTLIER -22.42 -55.69 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.514 1.134 . . . . 0.0 110.269 179.964 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' SER . . . . . 0.421 ' N ' ' O ' ' A' ' 37' ' ' MET . 0.1 OUTLIER -135.86 60.93 1.67 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 109.969 -179.951 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.573 ' CD1' ' HA3' ' A' ' 27' ' ' GLY . 0.2 OUTLIER -99.26 82.02 2.64 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.499 1.124 . . . . 0.0 110.965 -179.969 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 12.4 mttt -120.06 131.7 55.19 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.447 1.092 . . . . 0.0 109.313 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . 0.491 ' HB2' ' CZ ' ' A' ' 25' ' ' TYR . 49.3 ttp180 -57.43 129.66 42.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.54 1.15 . . . . 0.0 110.28 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -136.12 166.05 24.3 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.482 1.114 . . . . 0.0 110.328 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' PHE . . . . . 0.588 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 4.7 t80 -82.76 143.26 30.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.436 1.085 . . . . 0.0 111.004 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' PHE . . . . . 0.579 ' CD1' ' HB2' ' A' ' 24' ' ' LEU . 21.2 m-85 -132.13 114.55 14.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 110.959 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 3.0 t-160 -115.35 122.19 45.12 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.462 1.102 . . . . 0.0 109.598 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 58.5 tp -85.5 129.03 34.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.321 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' ILE . . . . . 0.445 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.2 OUTLIER -134.99 148.99 28.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 179.978 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . 0.527 ' HG3' ' CE1' ' A' ' 55' ' ' TYR . 27.9 tt0 -88.12 136.85 32.78 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.457 1.098 . . . . 0.0 110.321 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.483 ' O ' ' C ' ' A' ' 51' ' ' GLY . 1.6 mm? -53.64 -171.45 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.261 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . 0.483 ' C ' ' O ' ' A' ' 50' ' ' LEU . . . -30.67 -50.77 0.21 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.439 1.087 . . . . 0.0 110.979 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 8.2 t0 175.31 66.94 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 0.772 . . . . 0.0 109.343 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 177.7 -95.16 0.1 OUTLIER Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.458 1.099 . . . . 0.0 111.02 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' SER . . . . . 0.472 ' CB ' HD21 ' A' ' 50' ' ' LEU . 53.8 m -61.9 173.63 1.02 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.447 0.734 . . . . 0.0 109.998 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' TYR . . . . . 0.527 ' CE1' ' HG3' ' A' ' 49' ' ' GLN . 2.3 m-85 -121.88 167.29 13.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.097 . . . . 0.0 110.938 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . 0.419 ' ND2' HD11 ' A' ' 50' ' ' LEU . 9.3 m-20 -154.62 128.57 8.82 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.538 1.149 . . . . 0.0 109.27 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.431 HD12 ' CZ3' ' A' ' 115' ' ' TRP . 12.0 tp -94.02 113.32 25.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 109.246 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 6.5 m-20 -114.48 141.55 47.55 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.313 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 59' ' ' PHE . . . . . 0.504 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 4.2 p90 -123.64 148.98 45.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 111.035 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 60' ' ' TYR . . . . . 0.518 ' CZ ' ' HB ' ' A' ' 65' ' ' ILE . 13.3 m-85 -125.71 171.35 10.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.983 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.1 -22.37 61.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 109.29 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 2.2 p30 -148.52 -179.85 7.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 109.256 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 63' ' ' GLU . . . . . 0.588 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 3.8 mt-10 -67.7 -33.89 75.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.548 1.155 . . . . 0.0 110.259 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 19.7 mttm -63.22 88.46 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.591 1.182 . . . . 0.0 109.318 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.518 ' HB ' ' CZ ' ' A' ' 60' ' ' TYR . 0.4 OUTLIER -82.74 -140.29 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.478 1.111 . . . . 0.0 109.298 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 66' ' ' SER . . . . . 0.41 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 4.1 t 79.74 -53.78 0.4 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.983 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 16.8 mttt -66.17 -168.03 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.578 1.174 . . . . 0.0 109.292 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -73.04 124.66 90.93 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 110.338 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 154.31 42.53 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.513 1.796 . . . . 0.0 110.999 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . 0.48 ' HB2' ' CD2' ' A' ' 59' ' ' PHE . 0.0 OUTLIER -59.28 -33.43 71.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 0.0 109.277 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.504 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -177.7 159.15 24.85 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.458 1.099 . . . . 0.0 110.996 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 5.2 p -125.46 151.34 46.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 0.742 . . . . 0.0 110.048 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . . . . . . . . . 4.3 mt -112.48 131.16 64.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.259 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 13.5 m-85 -86.9 81.17 8.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 111.049 179.965 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 75' ' ' LEU . . . . . 0.475 ' N ' ' CD1' ' A' ' 75' ' ' LEU . 0.3 OUTLIER -53.94 -20.3 5.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 0.0 109.308 -179.977 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 46.7 t0 -71.37 -19.8 62.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 109.29 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 15.3 m -108.67 -29.48 8.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.145 . . . . 0.0 110.004 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . 0.5 ' SG ' ' CD2' ' A' ' 123' ' ' LEU . 53.2 t -43.82 130.15 5.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 108.305 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 3.5 mtp -89.56 -34.76 16.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.99 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 165.52 166.46 24.55 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.571 1.169 . . . . 0.0 111.044 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . 0.405 ' CG1' HG12 ' A' ' 116' ' ' ILE . 17.6 t -98.96 136.97 27.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.511 0.771 . . . . 0.0 109.327 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . 0.497 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 35.0 m -115.0 164.54 11.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.459 1.1 . . . . 0.0 109.317 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 46.5 mt-30 -101.96 128.29 48.44 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.518 1.136 . . . . 0.0 110.34 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 84' ' ' ASN . . . . . 0.423 ' ND2' HG21 ' A' ' 87' ' ' VAL . 31.2 t30 -127.07 101.42 6.53 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.553 1.158 . . . . 0.0 109.31 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 11.6 t-20 -97.66 19.1 14.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 0.0 109.286 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -85.38 -58.25 2.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.138 . . . . 0.0 109.311 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . 0.477 ' CG2' HG23 ' A' ' 36' ' ' THR . 59.9 t -65.62 -82.83 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 109.265 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 6.3 mpt_? -109.31 152.12 25.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.557 1.161 . . . . 0.0 110.332 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 1.3 mmt85 -50.11 -23.81 2.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 110.321 179.951 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 90' ' ' PHE . . . . . 0.598 ' CZ ' ' OE1' ' A' ' 109' ' ' GLU . 12.0 m-85 -135.47 71.11 1.43 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.98 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -126.49 129.9 49.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.288 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . 0.49 ' N ' ' CD1' ' A' ' 92' ' ' PHE . 3.0 p90 -124.57 142.09 51.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.979 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 93' ' ' GLU . . . . . 0.497 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 1.4 tt0 -99.39 143.73 29.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 0.0 110.296 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . 0.48 ' N ' ' HG3' ' A' ' 93' ' ' GLU . 4.4 mm? -99.51 103.94 15.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.282 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.445 ' CG ' HG12 ' A' ' 82' ' ' VAL . 9.2 mmtt -75.1 103.72 5.39 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.551 1.157 . . . . 0.0 109.287 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 62.6 mmm -94.75 166.39 12.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 110.988 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -96.28 -12.85 23.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.573 1.171 . . . . 0.0 110.258 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -87.35 43.86 1.14 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 0.0 109.298 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 99' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 39.87 65.0 0.78 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.542 1.151 . . . . 0.0 109.298 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 100' ' ' SER . . . . . . . . . . . . . 47.3 m -172.92 166.56 5.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 110.02 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 1.4 p -163.37 140.96 7.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.53 1.143 . . . . 0.0 110.019 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 19.6 m-85 -105.0 138.39 41.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 111.005 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 103' ' ' LEU . . . . . 0.475 ' CD1' ' HG2' ' A' ' 29' ' ' MET . 0.4 OUTLIER -95.17 98.59 10.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.28 -179.937 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . 0.442 ' HB2' ' CE2' ' A' ' 92' ' ' PHE . 71.4 mt -98.47 160.04 14.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . 0.457 ' O ' ' CD2' ' A' ' 24' ' ' LEU . . . -162.91 144.79 10.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 109.31 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 106' ' ' ALA . . . . . 0.455 ' CB ' ' HB3' ' A' ' 111' ' ' GLU . . . -111.27 179.04 4.15 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.131 . . . . 0.0 109.344 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 25.0 t0 -83.51 -39.32 20.61 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 109.273 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 4.5 m -124.51 157.73 34.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 109.984 -179.96 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 109' ' ' GLU . . . . . 0.598 ' OE1' ' CZ ' ' A' ' 90' ' ' PHE . 1.0 OUTLIER -48.27 -47.7 36.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 110.312 -179.981 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.46 ' O ' ' N ' ' A' ' 113' ' ' GLU . 0.9 OUTLIER -53.47 -67.37 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 109.321 179.96 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . 0.455 ' HB3' ' CB ' ' A' ' 106' ' ' ALA . 1.3 mt-10 -45.46 -25.31 0.41 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.274 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 112' ' ' MET . . . . . 0.45 ' HB3' ' O ' ' A' ' 109' ' ' GLU . 2.5 ttp -86.37 -34.66 20.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.439 1.087 . . . . 0.0 110.982 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 113' ' ' GLU . . . . . 0.46 ' N ' ' O ' ' A' ' 110' ' ' VAL . 5.7 pt-20 -79.25 -39.12 33.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 110.318 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -50.43 -52.32 38.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.534 1.146 . . . . 0.0 110.306 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 115' ' ' TRP . . . . . 0.533 ' CD1' HD11 ' A' ' 24' ' ' LEU . 59.5 m95 -62.0 -51.09 69.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.521 1.138 . . . . 0.0 108.045 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 116' ' ' ILE . . . . . 0.45 ' O ' ' ND2' ' A' ' 120' ' ' ASN . 12.4 mt -48.05 -24.04 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.459 1.099 . . . . 0.0 109.316 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 117' ' ' THR . . . . . 0.424 ' O ' ' N ' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -89.32 -43.35 11.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 110.411 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 118' ' ' ILE . . . . . 0.491 ' CG2' ' N ' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -60.71 -62.48 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.139 . . . . 0.0 109.347 179.977 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.491 ' N ' ' CG2' ' A' ' 118' ' ' ILE . 76.7 mt -50.96 -47.58 61.24 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.446 1.091 . . . . 0.0 109.341 179.947 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 120' ' ' ASN . . . . . 0.45 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 67.9 m-20 -63.5 -33.82 76.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.135 . . . . 0.0 109.278 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . 0.424 ' N ' ' O ' ' A' ' 117' ' ' THR . 0.5 OUTLIER -56.7 -63.31 1.24 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 0.0 109.313 179.987 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . 0.49 ' CG2' ' HB2' ' A' ' 55' ' ' TYR . 5.2 mp -59.56 -36.23 63.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.293 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 123' ' ' LEU . . . . . 0.5 ' CD2' ' SG ' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -62.11 -53.95 48.13 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 179.973 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -67.85 -42.06 81.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 110.245 -179.952 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 125' ' ' LEU . . . . . 0.435 HD13 ' N ' ' A' ' 125' ' ' LEU . 1.7 mp -65.73 -31.44 72.43 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.477 1.11 . . . . 0.0 109.282 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 126' ' ' ASN . . . . . 0.439 ' N ' ' O ' ' A' ' 122' ' ' ILE . 2.7 m-20 -60.49 -34.46 74.09 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 109.262 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.0 t80 -68.18 -40.43 82.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.145 . . . . 0.0 111.002 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -79.21 -24.77 42.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 110.276 -179.949 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -70.53 -40.97 73.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.282 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -54.57 -54.22 44.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.312 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 7.3 mmt -62.31 -24.0 67.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 110.996 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 1.2 mm-40 -78.11 -35.92 48.65 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 110.274 -179.943 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 133' ' ' GLU . . . . . 0.438 ' HG2' ' N ' ' A' ' 134' ' ' LYS . 2.3 pt-20 -78.28 -31.26 48.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 110.299 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 134' ' ' LYS . . . . . 0.438 ' N ' ' HG2' ' A' ' 133' ' ' GLU . 23.9 mttt -48.72 -50.17 34.73 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.116 . . . . 0.0 109.283 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 11.6 mmt180 -104.55 57.46 0.7 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.305 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 10.0 t30 -153.17 103.27 2.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.12 . . . . 0.0 109.3 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -144.55 -59.01 0.02 OUTLIER Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.526 1.141 . . . . 0.0 110.965 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 3.9 t70 -45.09 167.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 0.793 . . . . 0.0 109.307 -179.942 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 33.3 t 66.38 121.33 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 1.129 . . . . 0.0 109.978 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 8.2 m80 -156.09 169.87 23.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 109.634 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER 67.18 170.97 0.26 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 110.262 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 40.66 89.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 109.319 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -161.78 165.83 27.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.275 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 32.8 tt0 -75.25 88.59 2.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.142 . . . . 0.0 110.348 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -116.03 -58.52 2.09 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.542 1.151 . . . . 0.0 110.031 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . 150.75 129.03 1.58 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.53 1.144 . . . . 0.0 110.998 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 177.22 8.88 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.492 1.785 . . . . 0.0 110.995 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 22.0 p -121.7 168.96 11.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.46 1.1 . . . . 0.0 109.977 -179.943 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -138.34 112.36 8.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.461 1.101 . . . . 0.0 109.985 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.973 0 O-C-N 124.525 1.14 . . . . 0.0 110.986 179.962 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 N-CA-C 110.993 -0.843 . . . . 0.0 110.993 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 17.6 p -85.43 147.13 26.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 0.764 . . . . 0.0 109.983 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -165.08 91.9 0.55 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.134 . . . . 0.0 109.995 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -87.37 -141.86 7.23 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.495 1.122 . . . . 0.0 110.95 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 7.7 t -138.31 80.39 1.79 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.52 0.777 . . . . 0.0 110.011 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 88.6 p -144.41 164.59 30.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.101 . . . . 0.0 109.984 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -175.3 108.37 0.26 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.462 1.101 . . . . 0.0 110.979 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -153.25 155.31 36.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 0.765 . . . . 0.0 109.253 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -174.18 111.35 0.16 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 0.0 109.323 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 79.7 p -73.53 150.84 41.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.521 1.138 . . . . 0.0 109.991 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 9.0 tp -96.16 142.63 28.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.116 . . . . 0.0 109.294 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 137.65 67.32 0.05 OUTLIER Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.459 1.099 . . . . 0.0 110.991 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 27.3 p -52.39 123.43 10.87 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 0.779 . . . . 0.0 109.99 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 73.5 mt-30 -116.77 171.48 7.86 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.525 1.141 . . . . 0.0 110.301 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -143.69 110.09 5.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.338 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 142.83 91.04 0.14 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.501 1.126 . . . . 0.0 111.013 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -82.89 -125.18 0.94 Allowed Glycine 0 CA--C 1.53 1.03 0 N-CA-C 110.96 -0.856 . . . . 0.0 110.96 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . 0.492 ' O ' ' CB ' ' A' ' 19' ' ' THR . 1.1 mt -114.06 -169.97 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.539 0.788 . . . . 0.0 109.291 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' THR . . . . . 0.492 ' CB ' ' O ' ' A' ' 18' ' ' ILE . 0.0 OUTLIER 166.66 170.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.423 1.077 . . . . 0.0 110.441 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.587 ' HG2' ' CH2' ' A' ' 115' ' ' TRP . 6.2 tttm 178.3 149.84 0.22 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.336 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 13.7 p-80 -150.36 154.22 37.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 0.0 109.575 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 151.51 161.07 9.85 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.503 1.127 . . . . 0.0 111.014 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' TRP . . . . . 0.45 ' HB3' ' CD ' ' A' ' 42' ' ' ARG . 72.3 m95 -71.57 124.51 24.84 Favored 'General case' 0 C--N 1.324 -0.514 0 N-CA-C 108.019 -1.104 . . . . 0.0 108.019 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.475 HD23 ' CD1' ' A' ' 115' ' ' TRP . 7.6 tp -129.91 154.85 46.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.314 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . 0.552 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 49.9 m-85 -104.91 119.37 38.86 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.131 . . . . 0.0 110.984 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 2.0 tttm -119.27 140.45 50.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 109.257 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -135.62 -138.65 3.89 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.425 1.078 . . . . 0.0 110.967 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 6.6 t30 -156.56 112.49 2.98 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.502 0.766 . . . . 0.0 109.279 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -58.74 163.42 3.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 110.972 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 15.8 t30 177.48 154.66 0.29 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.416 1.073 . . . . 0.0 109.327 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 2.5 m -42.61 -61.36 1.25 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.547 1.154 . . . . 0.0 109.988 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -68.05 119.23 12.33 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 0.0 109.275 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.437 ' CG2' ' N ' ' A' ' 34' ' ' SER . 0.7 OUTLIER -51.63 -52.15 22.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.268 179.998 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.437 ' N ' ' CG2' ' A' ' 33' ' ' ILE . 32.5 t -46.34 -29.51 1.7 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.492 1.12 . . . . 0.0 110.022 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.416 ' O ' ' N ' ' A' ' 38' ' ' ARG . 85.2 t -88.51 -50.61 13.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.3 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.537 ' CG2' ' CG1' ' A' ' 87' ' ' VAL . 0.4 OUTLIER -39.59 -31.56 0.1 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.485 1.116 . . . . 0.0 110.371 -179.999 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' MET . . . . . 0.443 ' HA ' ' CE2' ' A' ' 40' ' ' PHE . 0.6 OUTLIER -78.76 -48.05 15.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.438 1.086 . . . . 0.0 110.986 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' ARG . . . . . 0.416 ' N ' ' O ' ' A' ' 35' ' ' VAL . 3.3 mmm180 51.92 51.54 16.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.105 . . . . 0.0 110.295 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' SER . . . . . 0.407 ' C ' ' O ' ' A' ' 38' ' ' ARG . 3.1 m 38.88 71.98 0.15 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.479 1.112 . . . . 0.0 110.002 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.443 ' CE2' ' HA ' ' A' ' 37' ' ' MET . 64.4 m-85 -39.47 118.53 0.84 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.54 1.15 . . . . 0.0 110.964 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 4.5 mmtt -102.05 122.84 44.87 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.155 . . . . 0.0 109.316 179.95 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . 0.552 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 52.1 ttp180 -77.66 122.81 25.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.152 . . . . 0.0 110.268 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 4.2 mtt85 -135.15 160.06 39.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 110.282 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' PHE . . . . . 0.484 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 38.2 t80 -82.92 99.61 9.88 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 111.01 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' PHE . . . . . 0.567 ' CD2' ' HB3' ' A' ' 59' ' ' PHE . 35.9 m-85 -90.61 106.03 18.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.549 1.155 . . . . 0.0 111.01 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 1.8 t-160 -105.82 128.82 53.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.594 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 64.7 tp -88.32 129.42 35.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 109.271 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' ILE . . . . . 0.426 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -133.91 144.86 34.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 109.303 -179.984 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . 0.582 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 48.8 tt0 -84.56 134.83 34.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 110.255 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.494 ' CD2' ' C ' ' A' ' 55' ' ' TYR . 1.4 mm? -54.36 -170.96 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.459 1.099 . . . . 0.0 109.276 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . 0.488 ' C ' ' O ' ' A' ' 50' ' ' LEU . . . -29.97 -51.18 0.17 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.519 1.137 . . . . 0.0 110.986 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 13.7 t0 175.76 73.7 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 0.734 . . . . 0.0 109.323 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 164.44 -88.58 0.1 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.497 1.123 . . . . 0.0 110.981 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' SER . . . . . 0.467 ' CB ' HD21 ' A' ' 50' ' ' LEU . 33.7 p -61.72 165.53 5.07 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.531 0.783 . . . . 0.0 109.967 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' TYR . . . . . 0.586 ' CD2' HG12 ' A' ' 122' ' ' ILE . 2.2 m-85 -119.58 166.22 13.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.12 . . . . 0.0 110.964 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 6.1 m-20 -153.21 130.27 11.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 109.28 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.526 HD12 ' CZ3' ' A' ' 115' ' ' TRP . 19.9 tp -92.36 103.15 15.62 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.284 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 1.4 m-20 -105.34 132.43 51.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.29 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 59' ' ' PHE . . . . . 0.567 ' HB3' ' CD2' ' A' ' 45' ' ' PHE . 8.7 p90 -112.7 142.04 45.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.55 1.156 . . . . 0.0 111.002 -180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 60' ' ' TYR . . . . . 0.487 ' CE2' ' HB ' ' A' ' 65' ' ' ILE . 27.6 m-85 -115.18 175.41 5.52 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.12 . . . . 0.0 110.973 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . 0.431 ' HG2' ' N ' ' A' ' 62' ' ' ASP . 0.0 OUTLIER -73.92 -28.21 61.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.096 . . . . 0.0 109.275 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 62' ' ' ASP . . . . . 0.431 ' N ' ' HG2' ' A' ' 61' ' ' LYS . 0.0 OUTLIER -145.23 -170.66 3.49 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.116 . . . . 0.0 109.31 179.998 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 63' ' ' GLU . . . . . 0.484 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 27.8 mt-10 -73.12 -36.28 66.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 110.287 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 13.5 mttm -65.76 100.05 0.51 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.277 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.491 ' O ' ' CB ' ' A' ' 66' ' ' SER . 0.5 OUTLIER -88.69 -141.94 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.106 . . . . 0.0 109.282 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 66' ' ' SER . . . . . 0.491 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.3 t 84.62 -48.91 0.1 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 109.982 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 25.1 mttt -67.83 -163.8 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.273 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -85.01 131.49 48.62 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 110.245 -179.943 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 160.78 39.78 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.45 1.763 . . . . 0.0 110.968 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -75.05 -23.79 58.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 109.239 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.407 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . 178.68 -152.23 11.17 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.517 1.136 . . . . 0.0 111.003 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 24.5 t -177.15 157.01 1.32 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 0.781 . . . . 0.0 110.0 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . 0.521 HG12 ' CE2' ' A' ' 102' ' ' TYR . 11.6 mt -110.43 114.95 48.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.52 1.137 . . . . 0.0 109.288 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -70.11 76.16 0.5 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 110.989 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 75' ' ' LEU . . . . . 0.479 ' CD2' HG22 ' A' ' 73' ' ' ILE . 7.9 mt -51.05 -24.71 4.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 109.299 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 43.5 t0 -61.2 -21.0 63.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.125 . . . . 0.0 109.283 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 4.0 m -109.24 -28.51 8.97 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 109.993 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . 0.47 ' SG ' ' CD2' ' A' ' 123' ' ' LEU . 48.6 t -46.35 123.92 5.26 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.509 1.131 . . . . 0.0 108.315 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 2.5 mtp -82.36 -36.0 27.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.554 1.159 . . . . 0.0 111.029 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 167.1 171.6 33.37 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.519 1.137 . . . . 0.0 110.974 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . 0.467 HG21 ' CD1' ' A' ' 94' ' ' LEU . 63.0 t -104.74 134.78 45.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.451 0.736 . . . . 0.0 109.282 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . 0.467 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 16.9 m -106.73 171.91 1.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 109.27 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 28.0 mt-30 -108.49 115.87 30.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 110.261 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 84' ' ' ASN . . . . . 0.405 ' O ' ' O ' ' A' ' 91' ' ' ALA . 3.8 t30 -119.15 83.67 2.07 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.146 . . . . 0.0 109.306 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 28.8 t-20 -91.59 35.67 0.95 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 26.5 mmtm -100.68 -67.79 0.84 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 0.0 109.242 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . 0.537 ' CG1' ' CG2' ' A' ' 36' ' ' THR . 20.6 m -54.85 -59.41 2.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.285 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 88' ' ' ARG . . . . . 0.412 ' H ' ' CG2' ' A' ' 87' ' ' VAL . 3.4 mtt-85 -124.65 154.98 39.92 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.54 1.15 . . . . 0.0 110.322 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 5.4 mpt_? -55.99 -28.13 55.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 110.27 -179.948 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 90' ' ' PHE . . . . . 0.412 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 8.6 m-85 -134.51 70.73 1.44 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.55 1.156 . . . . 0.0 110.953 -179.943 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 91' ' ' ALA . . . . . 0.405 ' O ' ' O ' ' A' ' 84' ' ' ASN . . . -125.73 131.5 52.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.318 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . 0.574 ' N ' ' CD1' ' A' ' 92' ' ' PHE . 0.9 OUTLIER -126.8 141.93 51.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 111.046 179.962 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 93' ' ' GLU . . . . . 0.467 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 4.2 tt0 -99.95 145.22 28.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 110.304 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . 0.472 HD21 ' CD1' ' A' ' 104' ' ' LEU . 2.5 mm? -101.2 112.81 25.4 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 109.316 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 20.6 mmtt -84.12 113.37 21.0 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.547 1.154 . . . . 0.0 109.268 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 1.7 mtp -99.28 175.05 6.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 110.974 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -105.87 -13.87 15.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 110.313 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -88.63 40.91 0.99 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.327 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 99' ' ' LYS . . . . . 0.504 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.1 OUTLIER 47.29 85.96 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.135 . . . . 0.0 109.291 179.966 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 100' ' ' SER . . . . . 0.504 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 1.7 m 159.29 171.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.97 -179.956 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 101' ' ' SER . . . . . 0.455 ' CB ' ' O ' ' A' ' 94' ' ' LEU . 1.5 p -165.11 145.49 7.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.445 1.091 . . . . 0.0 110.007 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . 0.521 ' CE2' HG12 ' A' ' 73' ' ' ILE . 32.2 m-85 -101.14 150.37 23.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 111.044 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 103' ' ' LEU . . . . . 0.466 ' CD1' HG23 ' A' ' 36' ' ' THR . 0.4 OUTLIER -107.36 97.72 7.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.133 . . . . 0.0 109.302 -179.991 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . 0.565 ' HB3' ' CE2' ' A' ' 92' ' ' PHE . 5.0 mp -93.28 157.98 15.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.471 1.107 . . . . 0.0 109.343 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -162.27 147.36 12.6 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 106' ' ' ALA . . . . . 0.459 ' CB ' ' HB3' ' A' ' 111' ' ' GLU . . . -122.17 178.84 4.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.471 1.107 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 22.6 m-20 -88.44 -31.06 18.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.285 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 56.9 m -127.64 159.42 34.75 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 109.98 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 109' ' ' GLU . . . . . 0.444 ' O ' ' N ' ' A' ' 113' ' ' GLU . 8.5 pt-20 -53.95 -44.36 70.65 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.11 . . . . 0.0 110.267 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.418 ' CG1' ' H ' ' A' ' 111' ' ' GLU . 3.2 p -53.51 -62.74 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . 0.459 ' HB3' ' CB ' ' A' ' 106' ' ' ALA . 4.9 mt-10 -53.24 -19.54 3.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 110.327 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 112' ' ' MET . . . . . 0.426 ' HB3' ' O ' ' A' ' 109' ' ' GLU . 2.8 ttp -90.77 -31.39 16.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.437 1.086 . . . . 0.0 110.963 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 113' ' ' GLU . . . . . 0.444 ' N ' ' O ' ' A' ' 109' ' ' GLU . 8.6 pt-20 -86.21 -37.52 18.57 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.154 . . . . 0.0 110.31 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 2.3 mt-10 -47.0 -69.17 0.14 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.265 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 115' ' ' TRP . . . . . 0.587 ' CH2' ' HG2' ' A' ' 20' ' ' LYS . 95.7 m95 -51.3 -51.98 49.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 108.053 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 116' ' ' ILE . . . . . 0.455 HG12 ' CG1' ' A' ' 81' ' ' VAL . 11.8 mt -43.65 -33.06 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 109.33 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 117' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -88.11 -39.69 14.37 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 110.44 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 118' ' ' ILE . . . . . 0.446 HG21 ' N ' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -63.73 -59.63 3.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.144 . . . . 0.0 109.271 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.448 ' CD1' HD13 ' A' ' 94' ' ' LEU . 67.2 mt -54.29 -48.86 70.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 1.101 . . . . 0.0 109.301 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 120' ' ' ASN . . . . . 0.441 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 76.9 m-20 -61.64 -31.29 71.38 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 0.0 109.303 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -61.62 -61.63 2.38 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.489 1.118 . . . . 0.0 109.3 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . 0.586 HG12 ' CD2' ' A' ' 55' ' ' TYR . 4.4 mp -60.91 -26.14 37.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 0.0 109.277 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 123' ' ' LEU . . . . . 0.47 ' CD2' ' SG ' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -73.83 -53.13 10.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.315 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -68.39 -38.05 80.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 110.364 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 125' ' ' LEU . . . . . 0.41 HD11 ' N ' ' A' ' 125' ' ' LEU . 0.6 OUTLIER -69.82 -30.74 68.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 179.971 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 126' ' ' ASN . . . . . 0.433 ' ND2' ' O ' ' A' ' 122' ' ' ILE . 2.4 m-20 -61.92 -32.76 73.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.311 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.5 t80 -68.72 -40.06 80.13 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.463 1.102 . . . . 0.0 110.987 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 4.8 mt-10 -79.83 -26.11 40.58 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 110.311 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -69.53 -23.77 63.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -77.4 -47.87 18.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 0.0 109.278 -179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 17.8 mmt -65.73 -28.68 69.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 110.996 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 132' ' ' GLN . . . . . 0.483 ' CG ' ' N ' ' A' ' 133' ' ' GLU . 1.4 pt20 -74.63 -46.17 40.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.446 1.091 . . . . 0.0 110.31 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 133' ' ' GLU . . . . . 0.483 ' N ' ' CG ' ' A' ' 132' ' ' GLN . 3.3 pt-20 -66.5 -32.62 74.1 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 110.288 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 134' ' ' LYS . . . . . 0.433 ' N ' ' HG2' ' A' ' 133' ' ' GLU . 4.3 tttm -40.19 -49.94 2.67 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.467 1.104 . . . . 0.0 109.307 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -97.67 49.44 1.03 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 110.306 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -167.07 96.68 0.51 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.113 . . . . 0.0 109.279 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -153.25 -89.62 0.07 OUTLIER Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.472 1.107 . . . . 0.0 111.005 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -54.03 150.39 8.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.554 0.796 . . . . 0.0 109.315 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 56.7 m -48.22 117.73 2.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.537 1.148 . . . . 0.0 110.0 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -106.32 173.4 6.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 109.568 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -80.13 94.65 6.04 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 110.335 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -167.6 162.49 14.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.311 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -57.87 -172.92 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 0.0 109.292 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 144' ' ' GLU . . . . . 0.452 ' CG ' ' N ' ' A' ' 145' ' ' SER . 4.1 pm0 -68.88 -136.52 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 110.322 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 145' ' ' SER . . . . . 0.452 ' N ' ' CG ' ' A' ' 144' ' ' GLU . 0.1 OUTLIER -156.8 157.7 35.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 109.946 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -48.52 155.48 1.46 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.509 1.131 . . . . 0.0 111.023 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 163.2 35.75 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.469 1.773 . . . . 0.0 110.973 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 63.2 p -163.63 163.48 24.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 110.012 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 62.7 p -149.82 157.83 43.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.025 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.039 0 O-C-N 124.553 1.158 . . . . 0.0 110.973 -179.968 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.967 0 N-CA-C 110.983 -0.847 . . . . 0.0 110.983 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -71.96 97.0 1.78 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.515 0.774 . . . . 0.0 109.971 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 32.3 t -140.09 -58.55 0.55 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.974 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -64.07 -150.09 0.05 OUTLIER Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.479 1.112 . . . . 0.0 111.027 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 11.1 m 62.24 161.88 0.08 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 0.766 . . . . 0.0 110.003 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 32.2 t -86.2 126.25 34.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 109.979 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -150.5 142.63 9.79 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.464 1.103 . . . . 0.0 111.018 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -149.96 58.9 0.98 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.543 0.79 . . . . 0.0 109.333 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -75.03 179.7 4.83 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.513 1.133 . . . . 0.0 109.317 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.6 m -94.09 105.29 17.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 110.009 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.456 ' N ' ' CD1' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -109.7 179.9 4.0 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.281 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 140.81 -110.39 0.66 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.469 1.106 . . . . 0.0 110.965 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 12.5 m 60.77 85.6 0.11 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.451 0.736 . . . . 0.0 109.997 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 176.73 160.29 0.37 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.486 1.116 . . . . 0.0 110.317 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 2.9 ttmt 54.29 173.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 109.321 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 124.7 -77.86 0.37 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.515 1.134 . . . . 0.0 110.964 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 58.2 59.31 11.05 Favored Glycine 0 CA--C 1.53 1.011 0 N-CA-C 111.004 -0.838 . . . . 0.0 111.004 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . 0.469 ' O ' ' CB ' ' A' ' 19' ' ' THR . 2.4 mt -116.9 179.33 1.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.471 0.747 . . . . 0.0 109.329 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' THR . . . . . 0.519 ' O ' ' CB ' ' A' ' 20' ' ' LYS . 0.0 OUTLIER 168.64 171.82 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 110.397 179.984 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.562 ' HG2' ' CH2' ' A' ' 115' ' ' TRP . 0.0 OUTLIER 162.75 158.23 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 0.0 109.302 179.96 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . 0.423 ' N ' ' HG3' ' A' ' 20' ' ' LYS . 10.8 p-80 -139.96 173.02 11.94 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.562 1.164 . . . . 0.0 109.605 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 148.37 164.92 11.71 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.517 1.136 . . . . 0.0 111.014 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 48.0 m95 -96.01 118.99 33.7 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.641 ' CD1' ' CD1' ' A' ' 115' ' ' TRP . 7.2 mt -111.08 -176.53 2.98 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.52 1.138 . . . . 0.0 109.325 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . 0.552 ' CE1' ' HB3' ' A' ' 42' ' ' ARG . 25.5 m-85 -124.66 90.68 3.29 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.418 1.074 . . . . 0.0 110.971 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.492 ' NZ ' ' CD1' ' A' ' 102' ' ' TYR . 4.7 tttm -75.45 156.13 35.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 109.297 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -171.39 167.84 40.95 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.52 1.137 . . . . 0.0 110.992 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 36.4 p-10 -117.03 120.43 38.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.532 0.784 . . . . 0.0 109.351 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -74.27 136.98 42.66 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 110.993 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . 0.481 ' OD1' ' N ' ' A' ' 36' ' ' THR . 4.5 p30 -154.96 163.18 40.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 3.3 p -44.68 -73.79 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.995 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . 0.471 ' HB1' ' CG2' ' A' ' 35' ' ' VAL . . . -54.82 120.65 7.13 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.482 1.114 . . . . 0.0 109.316 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -65.52 -30.77 51.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.484 1.115 . . . . 0.0 109.297 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 11.9 t -63.28 -21.92 66.55 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 110.002 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.471 ' CG2' ' HB1' ' A' ' 32' ' ' ALA . 17.6 t -94.22 -31.55 4.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.535 1.147 . . . . 0.0 109.277 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.491 ' CG2' HG22 ' A' ' 87' ' ' VAL . 0.4 OUTLIER -61.65 -13.61 23.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 110.362 179.997 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 1.6 mtt -97.33 -54.26 3.21 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 111.007 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' ARG . . . . . . . . . . . . . 4.1 mmp_? 39.41 56.14 2.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 110.264 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' SER . . . . . 0.425 ' O ' ' C ' ' A' ' 40' ' ' PHE . 48.9 m 50.23 67.51 0.9 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 109.994 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.511 ' CZ ' HG12 ' A' ' 87' ' ' VAL . 0.2 OUTLIER -36.14 100.06 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.47 1.106 . . . . 0.0 110.992 179.98 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.95 161.15 14.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.448 1.093 . . . . 0.0 109.317 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . 0.552 ' HB3' ' CE1' ' A' ' 25' ' ' TYR . 0.0 OUTLIER -115.0 153.09 31.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 0.0 110.321 179.969 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -148.49 159.01 44.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 110.323 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' PHE . . . . . 0.583 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 8.7 t80 -83.12 102.79 12.07 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 110.969 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' PHE . . . . . 0.693 ' CD2' ' CD1' ' A' ' 57' ' ' LEU . 4.4 m-85 -81.8 102.45 10.81 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 111.003 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.413 ' ND1' HD13 ' A' ' 65' ' ' ILE . 3.9 t-160 -108.52 122.41 46.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 109.575 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . 0.463 ' CD2' HD12 ' A' ' 122' ' ' ILE . 63.4 tp -90.03 128.97 36.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.14 . . . . 0.0 109.258 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' ILE . . . . . 0.449 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.3 OUTLIER -134.12 148.45 30.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.533 1.146 . . . . 0.0 109.315 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . 0.57 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 46.8 tt0 -89.18 135.93 33.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.507 1.129 . . . . 0.0 110.316 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.513 ' O ' ' C ' ' A' ' 51' ' ' GLY . 1.6 mm? -56.23 -170.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.305 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . 0.513 ' C ' ' O ' ' A' ' 50' ' ' LEU . . . -28.28 -54.75 0.13 Allowed Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.479 1.112 . . . . 0.0 111.023 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 11.5 t0 177.83 69.65 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.578 0.811 . . . . 0.0 109.307 179.939 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 169.1 -85.88 0.09 OUTLIER Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.494 1.121 . . . . 0.0 111.052 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' SER . . . . . 0.489 ' CB ' HD23 ' A' ' 50' ' ' LEU . 33.6 p -61.79 164.01 6.77 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 0.75 . . . . 0.0 110.007 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' TYR . . . . . 0.57 ' CE1' ' HB2' ' A' ' 49' ' ' GLN . 2.1 m-85 -121.02 172.03 8.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.45 1.094 . . . . 0.0 111.018 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . 0.448 ' HA ' ' CD2' ' A' ' 75' ' ' LEU . 26.7 m-20 -166.52 126.75 1.62 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 109.27 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.693 ' CD1' ' CD2' ' A' ' 45' ' ' PHE . 2.0 tm? -91.26 105.11 17.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 1.103 . . . . 0.0 109.336 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . 0.412 ' OD1' ' N ' ' A' ' 58' ' ' ASN . 0.7 OUTLIER -100.3 128.49 46.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 109.262 -179.968 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 59' ' ' PHE . . . . . 0.567 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 38.4 p90 -108.36 128.06 54.42 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 110.958 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 60' ' ' TYR . . . . . . . . . . . . . 29.4 m-85 -106.21 162.94 13.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 110.981 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . 0.411 ' HG2' ' N ' ' A' ' 62' ' ' ASP . 0.0 OUTLIER -61.0 -26.45 67.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.265 -179.988 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 62' ' ' ASP . . . . . 0.411 ' N ' ' HG2' ' A' ' 61' ' ' LYS . 6.2 m-20 -145.56 -163.62 1.76 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.259 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 63' ' ' GLU . . . . . 0.583 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 2.6 mt-10 -77.56 -52.87 8.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 110.311 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 6.0 mtpt -47.58 100.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.452 ' O ' ' CB ' ' A' ' 66' ' ' SER . 0.5 OUTLIER -91.39 -142.19 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 109.301 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 66' ' ' SER . . . . . 0.452 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 3.0 t 82.21 -51.56 0.22 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.12 . . . . 0.0 109.966 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 12.0 mttm -67.8 -167.13 0.07 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.294 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 33.6 mt-10 -76.82 124.24 87.57 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 110.294 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 140.8 25.68 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.473 1.775 . . . . 0.0 110.981 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . 0.5 ' HB2' ' CE1' ' A' ' 59' ' ' PHE . 0.0 OUTLIER -48.16 -33.03 7.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 109.338 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.567 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -174.46 -169.59 36.69 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.516 1.135 . . . . 0.0 111.018 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 7.2 t -159.27 161.95 36.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 0.753 . . . . 0.0 110.005 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . 0.51 HG12 ' CD2' ' A' ' 102' ' ' TYR . 7.0 mt -117.21 116.22 51.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.546 1.154 . . . . 0.0 109.33 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 23.6 m-85 -77.85 80.34 4.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 111.023 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 75' ' ' LEU . . . . . 0.49 HD11 ' N ' ' A' ' 75' ' ' LEU . 0.1 OUTLIER -51.31 -21.61 2.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.296 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 10.6 t70 -62.47 -25.52 68.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.48 1.112 . . . . 0.0 109.268 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 77' ' ' SER . . . . . 0.417 ' O ' ' C ' ' A' ' 78' ' ' CYS . 0.9 OUTLIER -107.24 -33.8 7.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.586 1.178 . . . . 0.0 109.972 -179.985 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . 0.489 ' HB3' ' CD1' ' A' ' 123' ' ' LEU . 24.5 t -40.23 126.07 2.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 108.279 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -84.06 -37.74 21.71 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 111.028 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 167.82 171.01 33.3 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.516 1.135 . . . . 0.0 110.964 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 45.6 t -104.22 124.15 58.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.484 0.755 . . . . 0.0 109.263 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . 0.478 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 29.7 m -100.14 168.39 1.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.137 . . . . 0.0 109.294 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 23.7 mt-30 -101.64 145.26 29.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 110.339 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 84' ' ' ASN . . . . . 0.476 ' CB ' ' O ' ' A' ' 91' ' ' ALA . 40.6 t30 -122.34 178.13 5.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 109.336 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . 0.421 ' CG ' ' O ' ' A' ' 84' ' ' ASN . 8.6 m120 -174.84 -38.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.312 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 5.1 mmtm -49.16 -54.95 13.99 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 0.0 109.314 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . 0.511 HG12 ' CZ ' ' A' ' 40' ' ' PHE . 44.8 t -69.65 -71.84 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.301 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -128.24 155.99 43.67 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.563 1.165 . . . . 0.0 110.256 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -55.96 -57.58 11.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.557 1.161 . . . . 0.0 110.24 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 90' ' ' PHE . . . . . . . . . . . . . 10.2 m-85 -101.52 81.12 2.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 111.037 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 91' ' ' ALA . . . . . 0.476 ' O ' ' CB ' ' A' ' 84' ' ' ASN . . . -143.84 139.72 29.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.438 1.086 . . . . 0.0 109.321 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . 0.595 ' N ' ' CD1' ' A' ' 92' ' ' PHE . 0.5 OUTLIER -133.18 143.01 48.92 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.508 1.13 . . . . 0.0 111.005 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 93' ' ' GLU . . . . . 0.478 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 2.0 tt0 -99.96 142.43 31.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 110.337 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . 0.481 ' CD2' ' HG ' ' A' ' 104' ' ' LEU . 1.1 mm? -98.42 105.46 17.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 109.282 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.452 ' CG ' HG11 ' A' ' 82' ' ' VAL . 12.0 mmtt -75.94 100.04 4.73 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.526 1.141 . . . . 0.0 109.334 179.941 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 69.9 mmm -88.69 166.43 14.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.113 . . . . 0.0 110.982 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . 0.404 ' O ' ' HG3' ' A' ' 97' ' ' GLN . 0.1 OUTLIER -102.29 -16.66 16.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.452 1.095 . . . . 0.0 110.28 -179.986 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 51.8 m-20 -85.96 44.51 1.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 109.308 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 99' ' ' LYS . . . . . 0.505 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.1 OUTLIER 45.1 87.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.294 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 100' ' ' SER . . . . . 0.505 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 0.3 OUTLIER 158.72 170.73 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.538 1.149 . . . . 0.0 110.008 179.954 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 101' ' ' SER . . . . . 0.404 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.3 OUTLIER -163.31 134.54 4.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.946 -179.999 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . 0.51 ' CD2' HG12 ' A' ' 73' ' ' ILE . 26.3 m-85 -94.72 141.83 28.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 0.0 111.043 179.959 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 25.6 tp -101.7 96.61 7.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 1.155 . . . . 0.0 109.311 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . 0.481 ' HG ' ' CD2' ' A' ' 94' ' ' LEU . 16.3 mt -90.97 153.96 19.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 109.301 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -163.57 129.64 3.17 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 109.332 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 106' ' ' ALA . . . . . 0.463 ' CB ' ' HB3' ' A' ' 111' ' ' GLU . . . -101.62 175.26 5.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 109.264 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -83.06 -36.24 25.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 0.0 109.319 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -121.75 162.95 19.91 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 0.0 109.991 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 109' ' ' GLU . . . . . 0.409 ' O ' ' HB3' ' A' ' 112' ' ' MET . 0.0 OUTLIER -55.57 -41.04 72.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 110.272 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.512 ' O ' ' N ' ' A' ' 113' ' ' GLU . 0.2 OUTLIER -59.47 -70.03 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 -179.999 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . 0.463 ' HB3' ' CB ' ' A' ' 106' ' ' ALA . 2.6 mt-10 -41.65 -28.05 0.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 110.29 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 112' ' ' MET . . . . . 0.457 ' CA ' ' HB2' ' A' ' 106' ' ' ALA . 3.3 ttp -80.18 -40.29 27.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.143 . . . . 0.0 111.013 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 113' ' ' GLU . . . . . 0.512 ' N ' ' O ' ' A' ' 110' ' ' VAL . 11.6 pt-20 -75.81 -37.89 58.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.141 . . . . 0.0 110.314 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 114' ' ' GLU . . . . . 0.467 ' CG ' HG22 ' A' ' 110' ' ' VAL . 2.7 mt-10 -49.61 -63.78 1.01 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.436 1.085 . . . . 0.0 110.321 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 115' ' ' TRP . . . . . 0.641 ' CD1' ' CD1' ' A' ' 24' ' ' LEU . 84.0 m95 -55.66 -51.75 66.17 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 116' ' ' ILE . . . . . 0.462 ' O ' ' HB2' ' A' ' 120' ' ' ASN . 20.3 mt -45.48 -25.85 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 117' ' ' THR . . . . . 0.428 ' O ' ' N ' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -90.9 -40.62 11.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 110.344 -179.966 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 118' ' ' ILE . . . . . 0.489 ' CG2' ' N ' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -62.61 -62.44 1.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.119 . . . . 0.0 109.315 180.0 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.489 ' N ' ' CG2' ' A' ' 118' ' ' ILE . 78.5 mt -53.27 -38.74 63.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.309 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 120' ' ' ASN . . . . . 0.462 ' HB2' ' O ' ' A' ' 116' ' ' ILE . 33.6 m-20 -70.58 -34.31 72.04 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.459 1.1 . . . . 0.0 109.314 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . 0.428 ' N ' ' O ' ' A' ' 117' ' ' THR . 0.3 OUTLIER -57.51 -64.36 0.92 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.267 -179.965 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . 0.491 ' CG2' ' HB2' ' A' ' 55' ' ' TYR . 4.8 mp -58.08 -26.24 28.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.135 . . . . 0.0 109.307 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 123' ' ' LEU . . . . . 0.489 ' CD1' ' HB3' ' A' ' 78' ' ' CYS . 0.2 OUTLIER -72.74 -56.79 4.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.28 -179.98 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 10.3 mm-40 -65.91 -39.98 91.05 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 110.281 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 125' ' ' LEU . . . . . 0.421 HD13 ' N ' ' A' ' 125' ' ' LEU . 1.0 OUTLIER -66.54 -30.02 70.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 179.989 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 126' ' ' ASN . . . . . 0.41 ' ND2' ' O ' ' A' ' 122' ' ' ILE . 1.8 m-20 -63.49 -35.21 79.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 3.9 t80 -68.78 -47.32 66.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 110.967 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 7.5 mt-10 -67.93 -24.01 65.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.104 . . . . 0.0 110.31 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -69.63 -29.57 67.09 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 109.3 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -71.02 -48.86 50.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.322 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 23.8 mmt -66.67 -24.57 66.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 110.994 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -76.82 -38.21 54.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 110.324 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 133' ' ' GLU . . . . . 0.413 ' HG2' ' CE1' ' A' ' 140' ' ' HIS . 0.0 OUTLIER -78.76 -42.45 28.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 110.305 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 26.2 tttt -46.87 -47.06 21.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.134 . . . . 0.0 109.311 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.43 50.98 1.68 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 0.0 110.286 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 136' ' ' ASN . . . . . 0.516 ' HB3' ' CD2' ' A' ' 140' ' ' HIS . 3.9 t-20 -156.66 91.35 1.22 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 109.285 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -81.56 -56.91 2.85 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.442 1.088 . . . . 0.0 111.056 179.949 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 37.8 m-20 -41.57 107.34 0.07 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.539 0.788 . . . . 0.0 109.297 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 139' ' ' SER . . . . . 0.435 ' O ' ' CG ' ' A' ' 140' ' ' HIS . 1.1 t 48.21 96.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.968 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 140' ' ' HIS . . . . . 0.516 ' CD2' ' HB3' ' A' ' 136' ' ' ASN . 8.6 m-70 -176.02 131.37 0.24 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.507 1.129 . . . . 0.0 109.628 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER 178.37 141.45 0.1 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 110.336 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 13.0 t70 -125.91 -56.07 1.47 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.466 1.104 . . . . 0.0 109.334 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER 174.0 167.91 0.21 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.342 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -158.95 102.95 1.66 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 110.302 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 45.1 p -110.89 -58.64 2.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 109.992 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . 153.79 163.93 12.27 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.462 1.101 . . . . 0.0 111.023 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -179.18 4.74 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.542 1.812 . . . . 0.0 111.029 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 77.9 p -157.48 114.68 3.02 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.542 1.151 . . . . 0.0 110.03 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 2.2 t -160.66 162.09 32.57 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.97 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.978 0 O-C-N 124.532 1.145 . . . . 0.0 111.018 -179.974 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.948 0 N-CA-C 111.029 -0.828 . . . . 0.0 111.029 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 177.35 131.7 0.06 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.488 0.758 . . . . 0.0 110.011 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 t -163.91 148.76 10.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.993 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 84.38 132.22 2.32 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.448 1.092 . . . . 0.0 111.004 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 88.5 p -170.7 104.85 0.26 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.538 0.787 . . . . 0.0 110.041 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -158.71 104.34 1.77 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 110.006 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 157.06 -137.29 5.33 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.484 1.115 . . . . 0.0 110.984 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.62 -159.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 0.749 . . . . 0.0 109.286 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.487 ' CB ' ' O ' ' A' ' 133' ' ' GLU . . . -92.03 168.77 11.16 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 109.265 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' SER . . . . . 0.421 ' CB ' ' O ' ' A' ' 9' ' ' ALA . 2.7 t 165.15 154.2 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.995 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 62.34 122.47 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.55 1.156 . . . . 0.0 109.271 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -149.44 177.85 27.34 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.482 1.114 . . . . 0.0 110.972 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 3.0 t -165.51 168.69 16.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 0.768 . . . . 0.0 110.015 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 14.7 pt20 -178.05 167.89 2.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 110.325 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 9.7 mttm -110.4 154.96 22.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.443 1.089 . . . . 0.0 109.285 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 68.22 118.4 0.02 OUTLIER Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.498 1.124 . . . . 0.0 111.026 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -136.55 -171.69 12.33 Favored Glycine 0 CA--C 1.53 0.981 0 N-CA-C 111.059 -0.816 . . . . 0.0 111.059 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . 0.46 ' O ' ' CZ ' ' A' ' 55' ' ' TYR . 11.5 mt -112.77 171.98 3.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.513 0.772 . . . . 0.0 109.311 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' THR . . . . . 0.49 ' HA ' ' CD1' ' A' ' 47' ' ' LEU . 0.0 OUTLIER 170.46 173.33 0.06 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 110.383 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.471 ' N ' ' OG1' ' A' ' 19' ' ' THR . 0.5 OUTLIER -179.29 172.25 1.23 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 109.336 179.985 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 5.5 p-80 -154.04 179.52 8.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.574 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 131.73 168.6 12.16 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.548 1.155 . . . . 0.0 111.041 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' TRP . . . . . 0.481 ' CZ2' ' HG3' ' A' ' 63' ' ' GLU . 77.7 m95 -82.37 151.16 26.77 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.001 -1.111 . . . . 0.0 108.001 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.591 ' HB2' ' CD1' ' A' ' 45' ' ' PHE . 6.9 mt -144.94 -176.97 5.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.286 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 11.4 m-85 -128.76 88.34 2.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 110.982 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -74.82 155.04 37.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 0.0 109.321 179.97 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -162.01 -125.62 0.78 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.533 1.146 . . . . 0.0 111.001 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . 0.416 ' O ' ' CG ' ' A' ' 28' ' ' ASN . 6.8 p30 175.87 104.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.436 0.727 . . . . 0.0 109.337 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.457 ' CE ' ' ND2' ' A' ' 84' ' ' ASN . 0.3 OUTLIER -68.96 119.71 13.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 110.991 -179.982 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . 0.475 ' CB ' HG22 ' A' ' 35' ' ' VAL . 1.1 m-20 -125.97 171.78 10.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.319 179.94 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -41.83 -83.58 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 109.978 -179.945 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . 0.471 ' CB ' HG13 ' A' ' 35' ' ' VAL . . . -48.09 172.89 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.511 1.132 . . . . 0.0 109.27 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 2.4 tp -93.44 -45.29 13.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.299 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -58.05 -17.33 17.06 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 110.026 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.475 HG22 ' CB ' ' A' ' 30' ' ' ASN . 7.3 p -95.1 -28.92 4.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.437 1.085 . . . . 0.0 109.281 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.609 ' CG2' ' CG1' ' A' ' 87' ' ' VAL . 0.4 OUTLIER -64.53 -32.36 73.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 0.0 110.369 -179.993 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' MET . . . . . 0.484 ' HG2' ' CG1' ' A' ' 87' ' ' VAL . 1.6 mtt -85.88 -52.73 5.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 110.986 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' ARG . . . . . 0.472 ' CZ ' ' HB3' ' A' ' 38' ' ' ARG . 5.3 mmm180 48.36 52.86 12.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.09 . . . . 0.0 110.29 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 7.0 m 54.34 65.88 1.39 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 109.986 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.417 ' CZ ' ' CG2' ' A' ' 87' ' ' VAL . 0.4 OUTLIER -38.26 99.2 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 111.002 179.965 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -92.49 156.64 17.03 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.515 1.134 . . . . 0.0 109.305 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 1.2 ttt180 -103.99 139.17 39.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 110.317 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 6.1 mtt-85 -149.53 155.23 40.01 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.555 1.159 . . . . 0.0 110.301 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' PHE . . . . . 0.535 ' CG ' ' HA ' ' A' ' 63' ' ' GLU . 35.0 t80 -75.43 141.88 43.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 111.022 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' PHE . . . . . 0.591 ' CD1' ' HB2' ' A' ' 24' ' ' LEU . 6.9 m-85 -126.98 117.66 22.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.98 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.421 ' ND1' HD11 ' A' ' 65' ' ' ILE . 1.9 t-160 -124.29 115.84 21.68 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 109.616 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . 0.49 ' CD1' ' HA ' ' A' ' 19' ' ' THR . 1.2 tm? -82.94 130.5 35.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.092 . . . . 0.0 109.247 -179.953 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' ILE . . . . . 0.446 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -131.49 146.38 33.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.277 179.978 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . 0.574 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 47.3 tt0 -83.5 135.79 34.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 110.305 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.489 ' CD2' ' C ' ' A' ' 55' ' ' TYR . 1.9 mm? -54.25 -170.5 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . 0.464 ' C ' ' O ' ' A' ' 50' ' ' LEU . . . -32.13 -51.21 0.37 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.486 1.116 . . . . 0.0 110.962 -179.949 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 3.6 t0 175.75 74.71 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 0.78 . . . . 0.0 109.318 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 166.86 -89.89 0.1 OUTLIER Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.485 1.116 . . . . 0.0 111.028 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' SER . . . . . 0.475 ' CB ' HD21 ' A' ' 50' ' ' LEU . 73.4 m -61.81 -179.66 0.21 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 0.78 . . . . 0.0 110.0 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' TYR . . . . . 0.597 ' CD2' HG12 ' A' ' 122' ' ' ILE . 7.1 m-85 -133.65 158.7 42.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 111.03 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 8.8 m-20 -147.26 129.08 15.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.162 . . . . 0.0 109.258 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.442 HD11 ' CZ3' ' A' ' 115' ' ' TRP . 39.7 tp -93.04 109.39 20.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.289 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 1.9 m-20 -111.1 122.69 48.52 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 109.334 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 59' ' ' PHE . . . . . 0.553 ' CE1' ' HB2' ' A' ' 70' ' ' LYS . 30.4 p90 -101.29 141.58 33.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.474 1.109 . . . . 0.0 110.979 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 60' ' ' TYR . . . . . 0.519 ' CZ ' ' HB ' ' A' ' 65' ' ' ILE . 18.8 m-85 -112.21 166.72 11.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 0.0 110.961 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 2.3 ptpt -64.71 -30.11 71.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 109.295 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 15.2 m-20 -147.69 174.11 12.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 109.283 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 63' ' ' GLU . . . . . 0.535 ' HA ' ' CG ' ' A' ' 44' ' ' PHE . 3.1 mt-10 -49.54 -65.21 0.6 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 110.303 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.413 ' C ' ' O ' ' A' ' 63' ' ' GLU . 0.1 OUTLIER -38.93 101.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.326 179.932 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.519 ' HB ' ' CZ ' ' A' ' 60' ' ' TYR . 0.5 OUTLIER -93.49 -142.44 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.577 1.173 . . . . 0.0 109.264 -179.977 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 66' ' ' SER . . . . . 0.427 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 1.9 t 81.17 -54.66 0.3 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.979 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 9.4 mmtp -58.31 -168.43 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.106 . . . . 0.0 109.343 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -76.63 130.58 76.19 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.482 1.114 . . . . 0.0 110.299 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 159.06 41.87 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.502 1.79 . . . . 0.0 110.998 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . 0.553 ' HB2' ' CE1' ' A' ' 59' ' ' PHE . 0.1 OUTLIER -77.66 -28.69 51.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.362 179.926 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.46 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -175.84 170.35 43.26 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.445 1.09 . . . . 0.0 111.0 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -138.1 156.63 47.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 0.765 . . . . 0.0 110.008 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . 0.567 HG12 ' CD2' ' A' ' 102' ' ' TYR . 11.2 mt -113.04 103.77 15.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.47 1.106 . . . . 0.0 109.339 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 12.2 m-85 -63.82 76.92 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 110.985 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 75' ' ' LEU . . . . . 0.467 ' CD2' HG21 ' A' ' 73' ' ' ILE . 11.7 mt -51.87 -23.11 4.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.128 . . . . 0.0 109.279 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 1.7 p30 -62.09 -23.32 66.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.12 . . . . 0.0 109.334 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -106.76 -35.26 7.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 0.0 110.004 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . 0.477 ' HB3' ' CD1' ' A' ' 123' ' ' LEU . 36.9 t -42.34 135.41 2.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.439 1.087 . . . . 0.0 108.327 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 1.2 mmt -95.23 -42.1 8.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 111.041 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 178.6 171.08 41.49 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.479 1.112 . . . . 0.0 110.995 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . 0.477 ' CG1' HG12 ' A' ' 116' ' ' ILE . 34.0 t -107.1 133.8 50.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.493 0.761 . . . . 0.0 109.338 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . 0.47 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 17.4 m -105.06 170.81 1.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.311 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 41.3 mt-30 -108.05 141.69 39.36 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.113 . . . . 0.0 110.335 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 84' ' ' ASN . . . . . 0.457 ' ND2' ' CE ' ' A' ' 29' ' ' MET . 57.7 t30 -143.98 110.48 5.54 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.146 . . . . 0.0 109.298 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 56.8 t-20 -111.51 33.15 4.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 109.327 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 25.5 mmtt -99.23 -68.35 0.81 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.124 . . . . 0.0 109.275 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . 0.609 ' CG1' ' CG2' ' A' ' 36' ' ' THR . 29.6 m -59.62 -56.08 19.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.117 . . . . 0.0 109.259 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 88' ' ' ARG . . . . . 0.449 ' NH2' ' NH2' ' A' ' 89' ' ' ARG . 0.0 OUTLIER -126.47 161.92 26.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 110.296 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . 0.577 ' O ' ' CD1' ' A' ' 90' ' ' PHE . 0.9 OUTLIER -69.66 -16.41 63.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.456 1.097 . . . . 0.0 110.266 -179.985 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 90' ' ' PHE . . . . . 0.577 ' CD1' ' O ' ' A' ' 89' ' ' ARG . 22.8 m-85 -143.65 60.57 1.38 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.476 1.11 . . . . 0.0 110.982 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -113.61 129.78 56.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 109.304 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . 0.548 ' CE2' ' HB2' ' A' ' 104' ' ' LEU . 6.6 p90 -124.61 141.46 52.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.546 1.154 . . . . 0.0 110.988 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 93' ' ' GLU . . . . . 0.47 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 3.7 tt0 -102.65 144.23 31.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 0.0 110.27 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . 0.491 ' O ' ' CB ' ' A' ' 101' ' ' SER . 2.2 mm? -100.75 113.72 26.86 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 109.301 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 14.3 mmtt -85.13 110.32 18.9 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 96' ' ' MET . . . . . 0.541 ' SD ' ' CE2' ' A' ' 102' ' ' TYR . 2.7 mtp -95.85 149.91 21.0 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.442 1.089 . . . . 0.0 110.981 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 5.0 pt20 -62.07 -18.07 59.54 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 110.283 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . 0.461 ' O ' ' HB2' ' A' ' 99' ' ' LYS . 0.7 OUTLIER -91.79 27.55 2.04 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 109.313 179.981 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 99' ' ' LYS . . . . . 0.461 ' HB2' ' O ' ' A' ' 98' ' ' ASP . 8.6 mttt 70.38 -55.27 0.62 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 0.0 109.29 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 100' ' ' SER . . . . . 0.438 ' O ' ' O ' ' A' ' 99' ' ' LYS . 13.5 p -40.7 163.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 110.007 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 101' ' ' SER . . . . . 0.491 ' CB ' ' O ' ' A' ' 94' ' ' LEU . 1.0 OUTLIER -161.56 152.29 17.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.548 1.155 . . . . 0.0 109.985 180.0 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . 0.567 ' CD2' HG12 ' A' ' 73' ' ' ILE . 25.9 m-85 -107.58 147.47 30.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 110.994 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 103' ' ' LEU . . . . . 0.469 ' CD1' ' O ' ' A' ' 36' ' ' THR . 0.1 OUTLIER -108.53 105.36 14.96 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 179.967 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . 0.548 ' HB2' ' CE2' ' A' ' 92' ' ' PHE . 43.9 mt -111.81 164.43 13.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.279 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -163.11 138.53 6.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 109.28 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 106' ' ' ALA . . . . . 0.469 ' CB ' ' HB3' ' A' ' 111' ' ' GLU . . . -107.35 172.44 6.83 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.506 1.129 . . . . 0.0 109.293 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -78.52 -42.72 28.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 109.279 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 45.1 t -121.28 151.96 39.45 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.117 . . . . 0.0 110.033 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 109' ' ' GLU . . . . . 0.455 ' O ' ' N ' ' A' ' 113' ' ' GLU . 10.5 pt-20 -43.67 -45.88 7.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 110.28 -179.947 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.428 ' O ' ' HG2' ' A' ' 113' ' ' GLU . 2.1 p -52.7 -65.6 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 109.293 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . 0.469 ' HB3' ' CB ' ' A' ' 106' ' ' ALA . 3.0 mt-10 -49.8 -22.37 1.42 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 0.0 110.321 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 112' ' ' MET . . . . . 0.445 ' CA ' ' HB2' ' A' ' 106' ' ' ALA . 3.7 ttp -88.93 -30.63 18.68 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 110.967 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 113' ' ' GLU . . . . . 0.455 ' N ' ' O ' ' A' ' 109' ' ' GLU . 9.9 pt-20 -84.73 -39.61 18.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.09 . . . . 0.0 110.345 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 4.1 mt-10 -46.26 -60.12 2.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.297 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 115' ' ' TRP . . . . . 0.535 ' CD1' HD11 ' A' ' 24' ' ' LEU . 83.4 m95 -58.07 -54.97 40.95 Favored 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 116' ' ' ILE . . . . . 0.477 HG12 ' CG1' ' A' ' 81' ' ' VAL . 13.5 mt -42.52 -35.6 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 117' ' ' THR . . . . . 0.416 ' O ' ' HB2' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -85.57 -39.74 17.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 110.438 -179.996 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 118' ' ' ILE . . . . . 0.483 ' CG2' ' N ' ' A' ' 119' ' ' LEU . 0.8 OUTLIER -62.57 -60.93 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.309 179.96 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.483 ' N ' ' CG2' ' A' ' 118' ' ' ILE . 71.5 mt -54.26 -43.72 71.21 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 120' ' ' ASN . . . . . 0.408 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 44.8 m-20 -61.42 -43.69 98.42 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.316 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . 0.416 ' HB2' ' O ' ' A' ' 117' ' ' THR . 6.3 tptt -52.1 -60.66 2.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . 0.597 HG12 ' CD2' ' A' ' 55' ' ' TYR . 3.5 mp -59.33 -36.49 64.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 123' ' ' LEU . . . . . 0.477 ' CD1' ' HB3' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -61.23 -56.28 22.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 109.272 -179.997 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 3.6 mt-30 -63.42 -47.68 80.94 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 1.14 . . . . 0.0 110.288 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 125' ' ' LEU . . . . . 0.421 ' O ' ' N ' ' A' ' 128' ' ' GLU . 2.4 mp -58.86 -44.51 91.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 1.155 . . . . 0.0 109.331 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 126' ' ' ASN . . . . . 0.417 ' ND2' HG23 ' A' ' 122' ' ' ILE . 4.1 m-20 -47.78 -35.91 10.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.326 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.2 t80 -73.04 -30.01 63.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 111.014 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . 0.421 ' N ' ' O ' ' A' ' 125' ' ' LEU . 16.4 mt-10 -83.28 -21.36 33.29 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 110.315 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -71.0 -41.74 70.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -58.35 -53.3 59.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 109.302 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 23.4 mmt -65.77 -26.83 67.89 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 111.02 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -73.98 -39.23 63.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.545 1.153 . . . . 0.0 110.345 179.948 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 133' ' ' GLU . . . . . 0.487 ' O ' ' CB ' ' A' ' 9' ' ' ALA . 13.2 mm-40 -80.22 -36.98 33.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 110.345 179.94 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 1.2 tttm -43.07 -48.91 6.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.104 . . . . 0.0 109.317 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -111.02 56.47 0.63 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 110.321 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 1.8 t30 174.92 88.63 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.46 1.1 . . . . 0.0 109.323 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . 159.46 -162.5 32.91 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.486 1.117 . . . . 0.0 110.998 -179.949 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 138' ' ' ASP . . . . . 0.474 ' O ' ' CB ' ' A' ' 139' ' ' SER . 4.0 m-20 -159.87 157.91 29.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 0.775 . . . . 0.0 109.301 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 139' ' ' SER . . . . . 0.474 ' CB ' ' O ' ' A' ' 138' ' ' ASP . 0.2 OUTLIER 84.36 146.27 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 110.02 -179.993 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 6.1 t-80 -69.29 153.33 43.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.541 1.151 . . . . 0.0 109.626 179.948 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 9.9 tt0 -143.15 143.6 31.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 110.274 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -98.56 100.45 11.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.547 1.154 . . . . 0.0 109.32 179.948 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -154.75 155.03 33.78 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 4.4 mm-40 -161.53 118.05 2.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 110.335 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -108.6 165.1 11.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.542 1.151 . . . . 0.0 109.969 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -124.31 121.04 4.27 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.454 1.097 . . . . 0.0 110.978 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 140.52 25.33 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.476 1.777 . . . . 0.0 110.967 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 77.6 p -174.92 165.91 3.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 110.058 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 10.3 t 51.41 100.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.11 . . . . 0.0 110.046 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.029 0 O-C-N 124.488 1.118 . . . . 0.0 110.976 -179.948 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.981 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 41.9 t 59.32 112.75 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 0.747 . . . . 0.0 109.958 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 175.52 167.61 0.35 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.12 . . . . 0.0 109.997 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 147.98 122.26 1.27 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.546 1.154 . . . . 0.0 110.98 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 16.8 p -169.92 118.91 0.61 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 0.739 . . . . 0.0 109.977 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 32.1 p -172.57 167.69 5.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 109.982 179.929 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 127.28 116.02 1.97 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.525 1.14 . . . . 0.0 111.025 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -179.4 117.3 0.06 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 0.765 . . . . 0.0 109.293 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -175.86 134.63 0.28 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 109.323 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 16.2 p 173.97 118.6 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.518 1.137 . . . . 0.0 110.015 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -159.19 170.84 21.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.127 . . . . 0.0 109.299 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 127.13 146.83 6.55 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.461 1.101 . . . . 0.0 111.008 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 45.9 p 176.04 114.6 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.484 0.755 . . . . 0.0 110.03 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -122.8 175.24 6.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 110.306 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 14.7 mmtp -131.2 106.81 8.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.274 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 115.21 -90.2 0.52 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.55 1.156 . . . . 0.0 111.035 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.46 154.6 29.77 Favored Glycine 0 CA--C 1.529 0.949 0 N-CA-C 111.046 -0.822 . . . . 0.0 111.046 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . 0.468 ' O ' ' CB ' ' A' ' 19' ' ' THR . 1.2 mt -106.4 -168.02 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.456 0.739 . . . . 0.0 109.347 179.954 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' THR . . . . . 0.468 ' CB ' ' O ' ' A' ' 18' ' ' ILE . 0.0 OUTLIER 169.0 165.8 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 110.44 -179.999 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.565 ' HG2' ' CH2' ' A' ' 115' ' ' TRP . 9.3 tttm -178.98 150.62 0.48 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 109.252 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 33.8 p-80 -149.06 136.67 20.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.14 . . . . 0.0 109.586 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 174.31 177.42 43.45 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.511 1.132 . . . . 0.0 110.935 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 25.9 m95 -104.49 114.21 28.29 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.005 -1.109 . . . . 0.0 108.005 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.654 ' CD1' ' CD1' ' A' ' 115' ' ' TRP . 6.1 mt -108.81 177.15 4.86 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.544 1.153 . . . . 0.0 109.269 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 3.0 m-85 -116.52 92.62 3.93 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 110.989 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 2.8 ttpp -77.37 152.58 34.36 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.492 1.12 . . . . 0.0 109.302 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -133.02 -157.26 8.39 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.442 1.089 . . . . 0.0 111.011 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 50.1 t30 -115.49 -39.5 3.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 0.779 . . . . 0.0 109.253 -179.957 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER 68.3 131.64 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 0.0 110.972 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.4 t-20 176.94 170.25 0.52 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.441 1.088 . . . . 0.0 109.288 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -46.81 -78.2 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.146 . . . . 0.0 110.002 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . 0.4 ' HB2' ' CG2' ' A' ' 35' ' ' VAL . . . -44.57 117.78 1.38 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 109.281 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.466 ' CG2' ' N ' ' A' ' 34' ' ' SER . 0.4 OUTLIER -55.32 -51.06 60.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 109.314 179.951 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.466 ' N ' ' CG2' ' A' ' 33' ' ' ILE . 2.3 t -49.97 -22.53 1.59 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.985 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.4 ' CG2' ' HB2' ' A' ' 32' ' ' ALA . 58.9 t -93.73 -48.44 13.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.49 1.119 . . . . 0.0 109.306 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.52 ' CG2' ' CG1' ' A' ' 87' ' ' VAL . 0.4 OUTLIER -39.05 -44.26 1.1 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 110.356 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 4.3 mtt -73.36 -41.85 62.92 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 0.0 111.018 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' ARG . . . . . 0.438 ' O ' ' C ' ' A' ' 39' ' ' SER . 5.8 mmm180 39.03 62.46 1.08 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.466 1.104 . . . . 0.0 110.277 179.954 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' SER . . . . . 0.438 ' C ' ' O ' ' A' ' 38' ' ' ARG . 5.0 m 36.62 72.7 0.1 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 0.0 109.991 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.566 ' CZ ' HD12 ' A' ' 103' ' ' LEU . 14.9 m-85 -36.44 111.76 0.16 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 110.969 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.28 138.25 31.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 0.0 109.3 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 43.9 ttp180 -89.02 135.01 33.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 110.276 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -145.38 162.78 36.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.452 1.095 . . . . 0.0 110.327 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' PHE . . . . . 0.607 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 12.6 t80 -90.52 102.64 15.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 111.017 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' PHE . . . . . 0.684 ' CD2' ' CD1' ' A' ' 57' ' ' LEU . 3.8 m-85 -81.92 102.28 10.79 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 110.976 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.41 ' ND1' HD12 ' A' ' 65' ' ' ILE . 2.1 t-160 -108.15 114.05 27.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 109.593 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 54.4 tp -81.0 134.76 35.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.43 1.082 . . . . 0.0 109.253 -179.958 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' ILE . . . . . 0.451 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.2 OUTLIER -139.05 148.09 24.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 109.322 179.967 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . 0.585 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 49.3 tt0 -87.94 133.03 34.02 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.134 . . . . 0.0 110.254 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.491 HD22 ' CB ' ' A' ' 54' ' ' SER . 1.3 mm? -54.5 -170.71 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 0.0 109.28 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . 0.471 ' C ' ' O ' ' A' ' 50' ' ' LEU . . . -31.2 -46.46 0.15 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.547 1.154 . . . . 0.0 111.021 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER 170.55 75.98 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 0.745 . . . . 0.0 109.295 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 159.49 -84.73 0.12 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.544 1.152 . . . . 0.0 111.008 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' SER . . . . . 0.491 ' CB ' HD22 ' A' ' 50' ' ' LEU . 68.9 m -62.08 160.6 12.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 0.776 . . . . 0.0 110.014 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' TYR . . . . . 0.585 ' CE1' ' HB2' ' A' ' 49' ' ' GLN . 1.7 m-85 -118.72 169.6 9.69 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.496 1.123 . . . . 0.0 111.047 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . 0.467 ' HA ' ' CD2' ' A' ' 75' ' ' LEU . 25.0 m-20 -164.44 124.4 2.0 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.684 ' CD1' ' CD2' ' A' ' 45' ' ' PHE . 2.5 tm? -91.24 113.45 25.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.29 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 19.1 m-20 -106.16 120.22 41.25 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 59' ' ' PHE . . . . . 0.553 ' CE1' ' HB2' ' A' ' 70' ' ' LYS . 29.9 p90 -92.82 122.28 35.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 111.013 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 60' ' ' TYR . . . . . . . . . . . . . 71.8 m-85 -105.82 164.13 12.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.129 . . . . 0.0 111.012 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 1.8 ttpt -73.25 -34.0 65.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.46 1.1 . . . . 0.0 109.284 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -137.23 178.34 7.16 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.119 . . . . 0.0 109.283 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 63' ' ' GLU . . . . . 0.607 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 2.7 mt-10 -63.61 -63.54 1.15 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 110.272 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.419 ' C ' ' O ' ' A' ' 63' ' ' GLU . 17.9 mttm -38.99 98.77 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 109.299 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.469 ' O ' ' CB ' ' A' ' 66' ' ' SER . 0.5 OUTLIER -92.7 -140.58 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.307 -179.985 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 66' ' ' SER . . . . . 0.469 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.9 t 82.83 -51.02 0.17 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 1.127 . . . . 0.0 109.997 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 21.9 mttt -64.65 -165.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 11.0 mt-10 -83.48 128.81 62.62 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.554 1.159 . . . . 0.0 110.317 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 164.88 32.37 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.504 1.791 . . . . 0.0 110.967 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . 0.553 ' HB2' ' CE1' ' A' ' 59' ' ' PHE . 2.8 mmpt? -71.77 -16.74 62.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.335 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.545 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . 176.45 -145.02 7.25 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.453 1.096 . . . . 0.0 111.051 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 29.1 t 176.89 151.85 0.18 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.563 0.802 . . . . 0.0 109.997 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . 0.565 HG12 ' CD2' ' A' ' 102' ' ' TYR . 7.4 mt -108.98 113.15 43.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 74' ' ' PHE . . . . . 0.531 ' CD1' ' N ' ' A' ' 74' ' ' PHE . 2.3 m-30 -76.35 80.56 3.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 110.957 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 75' ' ' LEU . . . . . 0.479 HD13 ' N ' ' A' ' 75' ' ' LEU . 0.2 OUTLIER -51.58 -22.32 3.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 109.286 179.994 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 50.1 t0 -66.68 -16.28 64.1 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 109.283 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -114.51 -34.44 5.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 110.027 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . 0.524 ' HB3' ' CD1' ' A' ' 123' ' ' LEU . 3.8 t -43.73 137.75 2.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 108.274 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 3.2 mtp -94.72 -37.19 11.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 111.021 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 168.26 172.14 34.89 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.516 1.135 . . . . 0.0 110.952 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . 0.447 ' CG1' HG12 ' A' ' 116' ' ' ILE . 18.5 t -104.03 130.45 54.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.471 0.748 . . . . 0.0 109.284 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . 0.478 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 25.0 m -104.88 168.68 2.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.291 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 59.7 mt-30 -104.62 141.92 35.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.319 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 84' ' ' ASN . . . . . 0.414 ' O ' ' O ' ' A' ' 91' ' ' ALA . 0.8 OUTLIER -161.2 78.35 0.58 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.14 . . . . 0.0 109.317 179.976 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 1.9 m-20 -92.14 27.94 2.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.279 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 12.2 mmmt -102.26 -47.35 4.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.122 . . . . 0.0 109.3 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . 0.52 ' CG1' ' CG2' ' A' ' 36' ' ' THR . 26.8 m -60.0 -57.81 10.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.138 . . . . 0.0 109.323 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 88' ' ' ARG . . . . . 0.414 ' N ' ' CG2' ' A' ' 87' ' ' VAL . 20.6 ttm-85 -142.29 144.27 33.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 110.302 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . 0.41 ' HB3' ' CD2' ' A' ' 90' ' ' PHE . 18.5 mtt-85 -45.31 107.81 0.11 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.549 1.156 . . . . 0.0 110.31 179.95 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 90' ' ' PHE . . . . . 0.41 ' CD2' ' HB3' ' A' ' 89' ' ' ARG . 12.6 m-85 68.23 68.63 0.32 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.544 1.152 . . . . 0.0 111.018 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 91' ' ' ALA . . . . . 0.414 ' O ' ' O ' ' A' ' 84' ' ' ASN . . . -125.16 130.51 52.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.332 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . 0.591 ' N ' ' CD1' ' A' ' 92' ' ' PHE . 0.5 OUTLIER -124.11 141.59 51.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 111.003 179.998 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 93' ' ' GLU . . . . . 0.478 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 8.5 tt0 -99.73 145.09 28.05 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 110.278 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . 0.488 ' CD2' ' N ' ' A' ' 94' ' ' LEU . 1.0 OUTLIER -103.72 112.46 25.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.148 . . . . 0.0 109.282 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.4 ' CG ' HG13 ' A' ' 82' ' ' VAL . 7.7 mmtt -82.74 129.02 34.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.556 1.16 . . . . 0.0 109.317 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 96' ' ' MET . . . . . 0.506 ' SD ' ' CE2' ' A' ' 102' ' ' TYR . 3.1 mtp -112.58 177.47 4.62 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.562 1.164 . . . . 0.0 111.001 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -111.43 -12.92 13.95 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.296 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 8.3 m-20 -91.8 28.28 1.84 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.135 . . . . 0.0 109.28 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 99' ' ' LYS . . . . . 0.521 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.5 OUTLIER 60.25 89.12 0.07 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.104 . . . . 0.0 109.299 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 100' ' ' SER . . . . . 0.521 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 0.9 OUTLIER 157.72 168.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 109.977 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 101' ' ' SER . . . . . 0.463 ' CB ' ' O ' ' A' ' 94' ' ' LEU . 0.3 OUTLIER -164.96 149.43 9.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 109.985 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . 0.565 ' CD2' HG12 ' A' ' 73' ' ' ILE . 24.5 m-85 -108.24 143.09 37.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 111.01 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 103' ' ' LEU . . . . . 0.566 HD12 ' CZ ' ' A' ' 40' ' ' PHE . 0.3 OUTLIER -103.16 105.0 15.2 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.117 . . . . 0.0 109.306 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . 0.58 ' HB2' ' CE2' ' A' ' 92' ' ' PHE . 36.8 mt -99.9 160.2 14.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 109.321 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -163.61 136.06 5.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 1.097 . . . . 0.0 109.286 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 106' ' ' ALA . . . . . 0.481 ' CB ' ' C ' ' A' ' 111' ' ' GLU . . . -108.96 172.68 6.7 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 109.281 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 10.6 t70 -79.47 -33.85 41.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.331 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 3.5 m -127.94 158.87 36.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 110.024 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 109' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -51.06 -40.29 57.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 110.276 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.419 ' CG1' ' H ' ' A' ' 111' ' ' GLU . 7.7 p -59.12 -59.97 3.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.352 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . 0.481 ' C ' ' CB ' ' A' ' 106' ' ' ALA . 11.6 mt-10 -56.09 -16.81 5.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 0.0 110.325 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 112' ' ' MET . . . . . 0.452 ' CA ' ' HB2' ' A' ' 106' ' ' ALA . 3.2 ttp -90.57 -33.42 15.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.151 . . . . 0.0 111.011 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 113' ' ' GLU . . . . . . . . . . . . . 10.2 pt-20 -84.28 -35.4 23.38 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 0.0 110.259 -179.945 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -51.28 -64.79 0.7 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.547 1.154 . . . . 0.0 110.336 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 115' ' ' TRP . . . . . 0.654 ' CD1' ' CD1' ' A' ' 24' ' ' LEU . 93.2 m95 -55.66 -51.93 65.56 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.554 1.159 . . . . 0.0 108.029 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 116' ' ' ILE . . . . . 0.53 HG13 ' CD2' ' A' ' 92' ' ' PHE . 22.7 mt -45.5 -27.09 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.128 . . . . 0.0 109.31 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 117' ' ' THR . . . . . 0.416 ' N ' ' C ' ' A' ' 115' ' ' TRP . 0.9 OUTLIER -90.76 -40.73 11.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.107 . . . . 0.0 110.363 -179.964 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 118' ' ' ILE . . . . . 0.501 ' CG2' ' N ' ' A' ' 119' ' ' LEU . 0.6 OUTLIER -61.6 -63.38 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.317 179.991 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.501 ' N ' ' CG2' ' A' ' 118' ' ' ILE . 78.7 mt -50.59 -46.57 57.98 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.535 1.147 . . . . 0.0 109.3 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 120' ' ' ASN . . . . . 0.493 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 23.5 m-20 -63.19 -36.22 82.9 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.125 . . . . 0.0 109.308 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . 0.408 ' HB2' ' O ' ' A' ' 118' ' ' ILE . 0.2 OUTLIER -55.5 -67.51 0.28 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.404 1.065 . . . . 0.0 109.325 179.973 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . 0.544 HG12 ' CD2' ' A' ' 55' ' ' TYR . 3.4 mp -54.49 -22.71 9.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 109.329 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 123' ' ' LEU . . . . . 0.524 ' CD1' ' HB3' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -76.57 -53.31 8.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 109.288 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 9.3 mt-30 -67.23 -40.31 86.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.547 1.154 . . . . 0.0 110.301 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 125' ' ' LEU . . . . . 0.416 ' N ' ' CD1' ' A' ' 125' ' ' LEU . 0.2 OUTLIER -64.55 -33.6 76.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 109.306 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -61.89 -32.61 73.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.557 1.16 . . . . 0.0 109.296 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 6.3 t80 -68.6 -47.94 65.42 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.463 1.102 . . . . 0.0 111.014 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 5.6 mt-10 -68.39 -25.21 64.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 110.319 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -68.23 -23.3 64.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 109.283 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -79.16 -50.89 10.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 109.291 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 6.8 mmt -62.31 -30.75 71.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.148 . . . . 0.0 111.007 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 132' ' ' GLN . . . . . 0.487 ' CG ' ' N ' ' A' ' 133' ' ' GLU . 1.4 pt20 -73.91 -46.21 45.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 110.277 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 133' ' ' GLU . . . . . 0.487 ' N ' ' CG ' ' A' ' 132' ' ' GLN . 1.4 mm-40 -65.68 -35.56 81.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.305 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 9.1 ttpt -41.91 -50.64 4.49 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.536 1.147 . . . . 0.0 109.289 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 135' ' ' ARG . . . . . 0.401 ' O ' ' C ' ' A' ' 136' ' ' ASN . 0.0 OUTLIER -88.6 -24.2 22.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 110.256 -179.976 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 136' ' ' ASN . . . . . 0.401 ' C ' ' O ' ' A' ' 135' ' ' ARG . 9.7 t30 39.42 84.61 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.436 1.085 . . . . 0.0 109.289 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -141.34 -71.25 0.03 OUTLIER Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.505 1.128 . . . . 0.0 111.001 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 -159.05 158.05 32.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 0.759 . . . . 0.0 109.341 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 33.2 p -106.58 172.26 6.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.107 . . . . 0.0 110.003 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 3.5 t-160 -145.94 166.58 25.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.583 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 11.4 pt-20 -150.32 168.95 22.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 110.302 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 2.2 t0 -175.78 167.04 3.14 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 109.308 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -132.8 166.45 22.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 109.277 -179.937 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -163.43 127.18 2.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.099 . . . . 0.0 110.3 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 73.6 p -116.99 170.98 8.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.147 . . . . 0.0 109.986 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -138.17 168.08 24.72 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.548 1.155 . . . . 0.0 110.988 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 -179.11 4.67 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.496 1.788 . . . . 0.0 111.015 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 19.8 p -117.6 -44.26 2.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 0.0 110.03 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER 58.75 171.67 0.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.133 . . . . 0.0 110.009 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.998 0 O-C-N 124.507 1.129 . . . . 0.0 110.942 179.982 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.984 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 31.4 p -179.61 132.68 0.11 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 0.758 . . . . 0.0 110.016 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 29.8 t -151.26 155.44 38.8 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 109.954 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 168.79 -102.3 0.18 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.524 1.14 . . . . 0.0 110.971 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 63.6 m 63.7 126.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.495 0.762 . . . . 0.0 110.013 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 85.0 p -169.9 125.23 0.8 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.534 1.146 . . . . 0.0 110.013 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 150.11 -161.65 28.97 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.489 1.118 . . . . 0.0 110.95 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -138.01 165.32 26.87 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.508 0.769 . . . . 0.0 109.304 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . 64.04 144.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 109.296 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -153.97 -163.56 1.66 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.044 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 20.9 mt -104.03 145.97 29.39 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.493 1.121 . . . . 0.0 109.334 179.944 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 148.72 53.83 0.02 OUTLIER Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.482 1.114 . . . . 0.0 111.0 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -176.64 90.45 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 0.769 . . . . 0.0 109.979 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -86.85 114.64 23.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.331 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 51.7 mttt -152.73 77.39 1.17 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.153 . . . . 0.0 109.311 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -154.89 -117.26 0.59 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.476 1.11 . . . . 0.0 110.962 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 133.86 44.08 0.13 Allowed Glycine 0 CA--C 1.53 1.005 0 N-CA-C 110.967 -0.853 . . . . 0.0 110.967 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . 0.496 ' CD1' HD13 ' A' ' 125' ' ' LEU . 40.6 mt -105.49 122.77 59.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.468 0.746 . . . . 0.0 109.311 179.948 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 18.1 p -148.89 163.49 37.3 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 110.416 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.522 ' HE3' ' CE2' ' A' ' 115' ' ' TRP . 16.5 tttp -173.15 158.81 3.75 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.5 1.125 . . . . 0.0 109.29 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 41.2 p-80 -152.37 143.93 23.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.438 1.086 . . . . 0.0 109.604 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 171.84 160.68 20.94 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.54 1.15 . . . . 0.0 110.985 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 44.4 m95 -83.68 112.24 19.87 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 108.033 -1.099 . . . . 0.0 108.033 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.521 HD11 ' CD1' ' A' ' 115' ' ' TRP . 9.1 mt -104.61 -176.59 3.12 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.113 . . . . 0.0 109.306 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 6.6 m-85 -128.25 91.69 3.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 110.981 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -76.31 155.79 33.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.273 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -170.78 175.39 44.56 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.495 1.122 . . . . 0.0 111.017 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 18.4 p-10 -111.81 119.81 39.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.526 0.78 . . . . 0.0 109.282 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.19 151.09 43.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 111.007 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 2.2 t30 178.36 147.53 0.17 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.133 . . . . 0.0 109.339 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 12.4 m -44.45 -61.53 1.5 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 110.02 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -58.31 116.28 3.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.29 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.428 ' CG2' ' N ' ' A' ' 34' ' ' SER . 1.8 tp -59.86 -49.68 82.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.494 1.121 . . . . 0.0 109.349 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.428 ' N ' ' CG2' ' A' ' 33' ' ' ILE . 0.5 OUTLIER -45.92 -34.96 4.25 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.984 179.959 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 43.5 t -87.9 -48.44 15.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.532 1.145 . . . . 0.0 109.282 -179.927 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -41.9 -41.45 2.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.127 . . . . 0.0 110.426 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' MET . . . . . 0.465 ' HA ' ' CE1' ' A' ' 40' ' ' PHE . 0.7 OUTLIER -78.42 -47.96 16.44 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.459 1.099 . . . . 0.0 110.989 179.973 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 42.73 48.16 4.78 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.49 1.119 . . . . 0.0 110.286 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 5.4 m 56.38 70.47 0.64 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 110.005 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.519 ' CZ ' HD22 ' A' ' 103' ' ' LEU . 2.2 m-85 -40.21 140.69 0.57 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 0.0 111.026 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.1 147.93 49.48 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.47 1.106 . . . . 0.0 109.313 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 34.4 ttp180 -109.39 122.19 46.83 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 110.294 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 2.9 mtm-85 -130.35 162.25 29.49 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.547 1.154 . . . . 0.0 110.304 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' PHE . . . . . 0.549 ' CE1' ' HG2' ' A' ' 63' ' ' GLU . 44.2 t80 -87.64 106.01 17.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 0.0 110.99 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' PHE . . . . . . . . . . . . . 11.1 m-85 -93.86 111.93 23.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 1.153 . . . . 0.0 111.023 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.441 ' CD2' ' N ' ' A' ' 47' ' ' LEU . 2.0 t-80 -106.34 143.29 34.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.55 1.157 . . . . 0.0 109.585 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . 0.441 ' N ' ' CD2' ' A' ' 46' ' ' HIS . 20.6 tp -102.64 133.77 47.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 109.289 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -141.3 143.27 28.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.268 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . 0.51 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 11.4 tt0 -94.58 124.45 38.62 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.108 . . . . 0.0 110.279 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 1.4 mm? -59.37 173.29 0.53 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 109.292 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -84.44 59.77 4.89 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.517 1.136 . . . . 0.0 110.973 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 28.9 m-20 -163.44 -62.36 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 0.774 . . . . 0.0 109.3 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 174.59 -34.76 0.11 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.557 1.161 . . . . 0.0 110.985 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -62.58 172.28 1.66 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.556 0.798 . . . . 0.0 109.979 -179.951 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' TYR . . . . . 0.584 ' CD2' HG12 ' A' ' 122' ' ' ILE . 1.9 m-85 -129.75 156.89 43.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.438 1.086 . . . . 0.0 111.024 -179.951 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 22.8 m-20 -143.75 125.21 14.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 109.292 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.536 HD11 ' CZ3' ' A' ' 115' ' ' TRP . 40.7 tp -92.14 103.47 15.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 109.329 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . 0.408 ' OD1' ' O ' ' A' ' 46' ' ' HIS . 32.5 p30 -95.03 149.17 21.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.105 . . . . 0.0 109.317 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 59' ' ' PHE . . . . . 0.495 ' CD2' ' HB2' ' A' ' 70' ' ' LYS . 6.8 p90 -126.8 132.89 50.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 110.972 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 60' ' ' TYR . . . . . . . . . . . . . 77.2 m-85 -114.69 171.72 7.47 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 110.977 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 4.3 pttt -71.14 -22.06 62.11 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.56 1.163 . . . . 0.0 109.285 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 82.3 m-20 -150.02 -176.22 5.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 63' ' ' GLU . . . . . 0.549 ' HG2' ' CE1' ' A' ' 44' ' ' PHE . 6.7 mt-10 -61.58 -58.25 8.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.451 1.095 . . . . 0.0 110.28 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.421 ' C ' ' O ' ' A' ' 63' ' ' GLU . 4.2 mtpt -38.85 108.23 0.08 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.462 1.101 . . . . 0.0 109.311 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.455 ' CG2' ' O ' ' A' ' 63' ' ' GLU . 0.6 OUTLIER -103.98 -143.37 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 109.264 -179.961 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 66' ' ' SER . . . . . 0.426 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 4.0 t 79.44 -53.98 0.42 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 110.017 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 47.8 mmtt -61.5 -168.25 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.48 1.112 . . . . 0.0 109.343 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -82.77 122.23 78.16 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 110.326 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -178.78 4.4 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.527 1.804 . . . . 0.0 111.01 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . 0.495 ' HB2' ' CD2' ' A' ' 59' ' ' PHE . 1.2 mmtt -84.2 -22.92 30.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 109.318 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.461 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . 178.92 -144.65 6.35 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.563 1.164 . . . . 0.0 111.036 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 30.0 t 179.9 158.94 0.75 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 0.752 . . . . 0.0 109.997 -179.942 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . 0.559 HG12 ' CD2' ' A' ' 102' ' ' TYR . 3.7 mt -105.47 123.06 59.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 109.277 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 4.0 m-30 -79.46 83.59 5.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 110.994 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 75' ' ' LEU . . . . . 0.474 ' HB3' ' CD1' ' A' ' 123' ' ' LEU . 20.4 mt -62.44 -16.3 54.42 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.266 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 3.9 p-10 -69.57 -24.9 63.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.276 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 66.9 m -110.95 -26.89 9.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 110.048 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . 0.479 ' HB3' ' CD1' ' A' ' 123' ' ' LEU . 22.1 t -42.63 125.02 3.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 108.325 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 79' ' ' MET . . . . . 0.429 ' N ' ' O ' ' A' ' 95' ' ' LYS . 0.1 OUTLIER -77.84 -41.97 35.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 0.0 110.984 -179.967 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 169.48 178.44 40.7 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.457 1.098 . . . . 0.0 111.005 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . 0.465 ' CG1' HG12 ' A' ' 116' ' ' ILE . 3.4 t -105.54 134.98 45.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.547 0.792 . . . . 0.0 109.316 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . 0.506 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 29.1 m -117.87 162.05 16.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.319 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 1.3 mt-30 -110.69 130.56 55.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 110.293 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 84' ' ' ASN . . . . . 0.583 ' O ' ' CB ' ' A' ' 85' ' ' ASN . 7.2 m-20 -96.7 -86.83 0.32 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 109.32 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . 0.583 ' CB ' ' O ' ' A' ' 84' ' ' ASN . 0.4 OUTLIER 88.79 -25.71 0.08 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.55 1.156 . . . . 0.0 109.306 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 7.6 mmmt -67.03 -63.7 1.0 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.489 1.118 . . . . 0.0 109.263 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 56.8 t -44.99 -77.44 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.346 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 6.9 ptm180 -136.6 -176.34 4.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . 0.445 ' HB3' ' CD2' ' A' ' 90' ' ' PHE . 0.2 OUTLIER -77.48 132.08 38.26 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 110.309 179.984 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 90' ' ' PHE . . . . . 0.445 ' CD2' ' HB3' ' A' ' 89' ' ' ARG . 13.6 m-85 58.95 80.9 0.17 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 111.002 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -147.59 129.98 15.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 109.322 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . 0.545 ' CE2' ' HB2' ' A' ' 104' ' ' LEU . 7.5 p90 -130.51 140.74 50.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.127 . . . . 0.0 110.984 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 93' ' ' GLU . . . . . 0.506 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 1.6 tt0 -99.15 142.58 30.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 110.301 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . 0.464 ' CD1' HD13 ' A' ' 119' ' ' LEU . 3.1 mm? -102.23 98.06 8.26 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.544 1.152 . . . . 0.0 109.257 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.429 ' O ' ' N ' ' A' ' 79' ' ' MET . 8.3 mmtt -66.95 127.96 34.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.288 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 96' ' ' MET . . . . . 0.427 ' HE2' ' N ' ' A' ' 78' ' ' CYS . 78.6 mmm -110.17 175.41 5.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 111.045 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -112.25 -16.33 13.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.103 . . . . 0.0 110.335 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -91.63 24.86 2.9 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 1.142 . . . . 0.0 109.264 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 99' ' ' LYS . . . . . 0.495 ' O ' ' CB ' ' A' ' 100' ' ' SER . 2.9 mttt 65.24 92.13 0.07 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.307 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 100' ' ' SER . . . . . 0.495 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 0.4 OUTLIER 159.44 165.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 110.01 179.979 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 1.4 p -163.27 135.87 5.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 109.952 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . 0.559 ' CD2' HG12 ' A' ' 73' ' ' ILE . 26.2 m-85 -100.25 119.49 38.46 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.446 1.091 . . . . 0.0 110.996 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 103' ' ' LEU . . . . . 0.519 HD22 ' CZ ' ' A' ' 40' ' ' PHE . 34.2 tp -84.58 94.64 8.64 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.495 1.122 . . . . 0.0 109.28 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . 0.545 ' HB2' ' CE2' ' A' ' 92' ' ' PHE . 80.7 mt -92.1 158.2 16.33 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.103 . . . . 0.0 109.295 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -162.62 130.23 3.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.425 1.078 . . . . 0.0 109.312 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 106' ' ' ALA . . . . . 0.467 ' CB ' ' HB3' ' A' ' 111' ' ' GLU . . . -100.11 167.87 10.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -77.54 -28.3 51.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 19.1 m -133.46 154.2 50.99 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 109.969 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 109' ' ' GLU . . . . . 0.428 ' O ' ' HB3' ' A' ' 112' ' ' MET . 4.4 pt-20 -47.01 -44.8 20.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 110.344 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.412 ' CG1' ' H ' ' A' ' 111' ' ' GLU . 3.7 p -54.87 -61.55 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 109.285 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . 0.467 ' HB3' ' CB ' ' A' ' 106' ' ' ALA . 4.2 mt-10 -54.69 -18.27 4.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.312 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 112' ' ' MET . . . . . 0.455 ' CA ' ' HB3' ' A' ' 106' ' ' ALA . 1.9 ttp -90.51 -32.9 16.15 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.124 . . . . 0.0 110.979 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 113' ' ' GLU . . . . . 0.404 ' HG2' ' O ' ' A' ' 110' ' ' VAL . 9.6 pt-20 -85.15 -35.3 21.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 110.284 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 114' ' ' GLU . . . . . 0.409 ' HG3' ' O ' ' A' ' 110' ' ' VAL . 1.7 mt-10 -50.85 -57.16 9.14 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.117 . . . . 0.0 110.274 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 115' ' ' TRP . . . . . 0.536 ' CZ3' HD11 ' A' ' 57' ' ' LEU . 90.0 m95 -62.76 -55.21 28.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 107.97 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 116' ' ' ILE . . . . . 0.473 ' O ' ' ND2' ' A' ' 120' ' ' ASN . 31.2 mt -43.53 -28.55 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 0.0 109.327 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 117' ' ' THR . . . . . 0.61 ' O ' ' HB2' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -85.14 -40.21 17.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.389 179.98 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 118' ' ' ILE . . . . . 0.48 HG13 ' CG2' ' A' ' 18' ' ' ILE . 0.8 OUTLIER -70.37 -52.37 30.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.107 . . . . 0.0 109.324 179.953 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.464 HD13 ' CD1' ' A' ' 94' ' ' LEU . 24.6 mt -55.85 -59.42 4.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.555 1.16 . . . . 0.0 109.328 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 120' ' ' ASN . . . . . 0.636 ' C ' ' OD1' ' A' ' 120' ' ' ASN . 19.1 p30 -59.94 -12.79 8.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.441 1.088 . . . . 0.0 109.295 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . 0.61 ' HB2' ' O ' ' A' ' 117' ' ' THR . 1.4 tptt -72.02 -70.31 0.34 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.551 1.157 . . . . 0.0 109.286 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . 0.584 HG12 ' CD2' ' A' ' 55' ' ' TYR . 4.7 mp -55.44 -31.1 27.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.539 1.149 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 123' ' ' LEU . . . . . 0.479 ' CD1' ' HB3' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -63.22 -34.51 77.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.463 1.102 . . . . 0.0 109.283 -179.999 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -87.34 -30.18 21.0 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 110.321 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 125' ' ' LEU . . . . . 0.496 HD13 ' CD1' ' A' ' 18' ' ' ILE . 6.4 mt -79.77 -23.62 42.05 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 0.0 109.285 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 126' ' ' ASN . . . . . 0.455 ' N ' ' O ' ' A' ' 122' ' ' ILE . 2.8 m-20 -68.83 -27.2 65.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 109.363 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -73.74 -44.23 56.85 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 110.961 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -78.3 -23.1 47.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.457 1.098 . . . . 0.0 110.269 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -70.12 -22.36 63.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 0.0 109.324 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -82.28 -46.29 13.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.436 1.085 . . . . 0.0 109.326 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 11.6 mmt -65.95 -26.23 67.49 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 110.996 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 132' ' ' GLN . . . . . 0.482 ' CG ' ' N ' ' A' ' 133' ' ' GLU . 2.3 pt20 -77.64 -45.66 24.36 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 1.117 . . . . 0.0 110.315 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 133' ' ' GLU . . . . . 0.482 ' N ' ' CG ' ' A' ' 132' ' ' GLN . 9.0 mm-40 -69.99 -31.64 69.43 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.47 1.106 . . . . 0.0 110.317 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.12 -50.7 35.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 1.093 . . . . 0.0 109.277 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -97.99 50.37 1.02 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.442 1.089 . . . . 0.0 110.291 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 7.9 t30 -134.82 -50.44 0.77 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.483 1.114 . . . . 0.0 109.255 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . 145.53 77.37 0.03 OUTLIER Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.51 1.132 . . . . 0.0 110.96 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER 171.37 161.61 0.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 0.75 . . . . 0.0 109.272 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 3.8 m -165.18 134.78 3.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 110.014 179.953 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 18.4 t-160 -155.91 -73.37 0.11 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 109.632 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -151.52 157.68 42.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 110.298 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -173.6 157.44 3.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.283 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -84.49 -172.4 4.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 1.123 . . . . 0.0 109.363 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 9.1 mm-40 -135.58 119.16 17.01 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.519 1.137 . . . . 0.0 110.315 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 3.4 p 170.78 -176.32 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.441 1.088 . . . . 0.0 110.02 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -98.79 151.16 19.48 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.426 1.079 . . . . 0.0 110.998 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 177.82 8.06 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.463 1.77 . . . . 0.0 110.968 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 10.1 t -103.88 -56.77 2.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 0.0 110.0 179.938 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 50.6 m 63.81 118.36 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.525 1.14 . . . . 0.0 110.006 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.023 0 O-C-N 124.492 1.12 . . . . 0.0 110.993 -179.952 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 N-CA-C 110.971 -0.852 . . . . 0.0 110.971 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 64.8 m -73.75 83.23 1.61 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 0.753 . . . . 0.0 109.961 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -44.91 -58.4 3.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.135 . . . . 0.0 110.036 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 176.68 95.1 0.1 OUTLIER Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.553 1.158 . . . . 0.0 110.996 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.2 t -143.3 92.37 2.37 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 0.762 . . . . 0.0 110.014 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 86.5 p -109.48 140.76 42.84 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.99 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 125.75 84.35 0.55 Allowed Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.474 1.108 . . . . 0.0 110.989 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -173.41 138.36 0.7 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.558 0.799 . . . . 0.0 109.308 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -165.18 77.45 0.29 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.275 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 14.6 m -160.17 74.24 0.55 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 110.006 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.437 ' N ' HD21 ' A' ' 11' ' ' LEU . 0.3 OUTLIER -60.37 -175.57 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.483 1.114 . . . . 0.0 109.303 -179.985 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 157.85 123.61 0.75 Allowed Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.498 1.124 . . . . 0.0 111.002 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.2 t -172.83 -179.16 2.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 0.756 . . . . 0.0 110.011 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . 0.42 ' O ' ' C ' ' A' ' 15' ' ' LYS . 9.9 mt-30 58.88 171.75 0.07 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.531 1.145 . . . . 0.0 110.288 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.42 ' C ' ' O ' ' A' ' 14' ' ' GLN . 24.5 mttt 39.0 89.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 109.255 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 139.58 -104.17 0.41 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.509 1.131 . . . . 0.0 111.001 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 56.79 61.59 7.33 Favored Glycine 0 CA--C 1.529 0.953 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . 0.529 ' CD1' ' CD2' ' A' ' 125' ' ' LEU . 7.0 mt -116.73 157.73 17.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.441 0.73 . . . . 0.0 109.311 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' THR . . . . . 0.498 ' HA ' ' CD1' ' A' ' 47' ' ' LEU . 0.0 OUTLIER 169.68 172.81 0.05 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 110.442 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.464 ' N ' ' OG1' ' A' ' 19' ' ' THR . 0.3 OUTLIER -177.79 168.53 2.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 28.6 p-80 -154.75 136.78 14.65 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.463 1.102 . . . . 0.0 109.608 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 174.9 160.06 22.23 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.472 1.107 . . . . 0.0 111.017 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' TRP . . . . . 0.502 ' CZ2' ' HG3' ' A' ' 63' ' ' GLU . 58.4 m95 -78.81 104.88 9.74 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 107.999 -1.111 . . . . 0.0 107.999 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.677 ' CD2' ' CD1' ' A' ' 115' ' ' TRP . 4.6 tp -107.19 160.82 15.3 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.535 1.147 . . . . 0.0 109.28 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . 0.47 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 57.3 m-85 -113.31 131.42 55.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 110.987 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 5.1 ttpt -111.93 149.17 32.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.321 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -160.38 -176.16 32.17 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.503 1.127 . . . . 0.0 111.046 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 2.1 t30 -117.14 116.5 27.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 0.777 . . . . 0.0 109.352 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -62.53 152.34 35.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 111.051 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 2.1 t30 177.78 140.78 0.08 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -40.33 -73.98 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 0.0 109.989 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -52.66 120.61 5.89 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.491 1.12 . . . . 0.0 109.305 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.428 ' CG2' ' N ' ' A' ' 34' ' ' SER . 0.5 OUTLIER -53.99 -48.73 63.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 0.0 109.281 -179.948 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.428 ' N ' ' CG2' ' A' ' 33' ' ' ILE . 2.1 m -48.44 -29.81 4.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 110.044 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 15.1 t -93.21 -46.5 13.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.545 1.153 . . . . 0.0 109.331 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -45.07 -34.23 2.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.376 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 2.7 mtt -81.74 -47.77 12.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.48 1.113 . . . . 0.0 111.029 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' ARG . . . . . 0.451 ' O ' ' CB ' ' A' ' 39' ' ' SER . 10.8 mmt180 46.59 24.65 0.34 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.127 . . . . 0.0 110.337 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' SER . . . . . 0.451 ' CB ' ' O ' ' A' ' 38' ' ' ARG . 1.4 m 81.36 66.91 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.463 1.102 . . . . 0.0 110.027 -179.967 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.526 ' CZ ' HG12 ' A' ' 87' ' ' VAL . 0.5 OUTLIER -43.48 122.24 2.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 110.998 -179.982 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -100.04 153.36 19.27 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.521 1.138 . . . . 0.0 109.302 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . 0.47 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 6.1 ttp180 -113.99 137.36 51.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 0.0 110.315 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.95 166.36 29.85 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.328 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' PHE . . . . . 0.533 ' CE1' ' HG2' ' A' ' 63' ' ' GLU . 38.6 t80 -89.49 96.37 10.68 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.135 . . . . 0.0 111.015 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' PHE . . . . . 0.68 ' CD2' ' CD1' ' A' ' 57' ' ' LEU . 3.5 m-85 -70.71 95.49 1.12 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 111.026 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.423 ' ND1' HD12 ' A' ' 65' ' ' ILE . 3.7 t-160 -107.18 111.0 23.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 109.543 -179.95 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . 0.498 ' CD1' ' HA ' ' A' ' 19' ' ' THR . 1.2 tm? -84.44 143.61 29.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.281 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' ILE . . . . . 0.417 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -146.2 147.19 18.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.496 1.122 . . . . 0.0 109.354 179.978 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . 0.586 ' HG3' ' CE1' ' A' ' 55' ' ' TYR . 35.3 tt0 -89.39 112.97 24.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.46 1.1 . . . . 0.0 110.335 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.44 HD13 ' N ' ' A' ' 55' ' ' TYR . 1.4 mt -56.14 -172.4 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.503 1.127 . . . . 0.0 109.334 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . 0.448 ' C ' ' N ' ' A' ' 53' ' ' GLY . . . -83.48 -61.06 1.92 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.532 1.145 . . . . 0.0 110.974 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . 0.416 ' C ' ' O ' ' A' ' 51' ' ' GLY . 59.2 m-20 -39.06 -31.12 0.06 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.456 0.739 . . . . 0.0 109.309 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . 0.448 ' N ' ' C ' ' A' ' 51' ' ' GLY . . . 131.31 -27.08 3.83 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.484 1.115 . . . . 0.0 111.027 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 3.5 m -62.13 -177.28 0.12 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 0.739 . . . . 0.0 110.0 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' TYR . . . . . 0.586 ' CE1' ' HG3' ' A' ' 49' ' ' GLN . 32.4 m-85 -129.5 158.45 39.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 110.998 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 7.9 m-20 -148.29 124.98 11.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 109.34 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.68 ' CD1' ' CD2' ' A' ' 45' ' ' PHE . 0.7 OUTLIER -91.76 102.84 15.45 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.456 1.098 . . . . 0.0 109.331 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 28.9 p30 -95.03 151.15 19.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 109.275 -179.954 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 59' ' ' PHE . . . . . . . . . . . . . 2.8 p90 -129.03 124.34 34.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.154 . . . . 0.0 110.969 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 60' ' ' TYR . . . . . 0.486 ' CD1' HG21 ' A' ' 65' ' ' ILE . 96.1 m-85 -106.01 144.48 32.67 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.14 . . . . 0.0 111.036 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 1.3 tttm -45.64 -26.95 0.69 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -140.56 -162.49 1.36 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.494 1.121 . . . . 0.0 109.282 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 63' ' ' GLU . . . . . 0.533 ' HG2' ' CE1' ' A' ' 44' ' ' PHE . 7.2 mt-10 -84.33 -33.93 23.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.108 . . . . 0.0 110.311 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 5.5 mtpt -60.47 100.69 0.11 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.507 1.129 . . . . 0.0 109.302 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.486 HG21 ' CD1' ' A' ' 60' ' ' TYR . 0.5 OUTLIER -94.32 -143.45 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.549 1.156 . . . . 0.0 109.312 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 66' ' ' SER . . . . . 0.415 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 1.6 t 79.3 -54.51 0.43 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.469 1.106 . . . . 0.0 110.015 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 14.2 mttt -63.9 -166.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 109.282 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 27.2 mt-10 -79.86 123.48 83.74 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 110.341 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 171.08 19.04 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.52 1.8 . . . . 0.0 110.977 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 1.1 mmtt -78.5 -31.15 47.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 109.287 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -175.49 -149.71 7.52 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.506 1.128 . . . . 0.0 110.996 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 32.9 t 177.34 147.02 0.12 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.55 0.794 . . . . 0.0 110.036 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . 0.56 HG12 ' CE2' ' A' ' 102' ' ' TYR . 8.4 mt -91.85 128.22 43.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -84.36 77.05 10.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.562 1.164 . . . . 0.0 110.947 -179.951 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 75' ' ' LEU . . . . . 0.48 ' HB3' ' CD1' ' A' ' 123' ' ' LEU . 2.3 mt -51.51 -21.91 2.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -64.14 -24.2 67.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.432 1.083 . . . . 0.0 109.275 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 77' ' ' SER . . . . . 0.447 ' O ' ' C ' ' A' ' 78' ' ' CYS . 11.5 m -110.21 -29.27 8.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 109.976 -179.958 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . 0.475 ' HB3' ' CD1' ' A' ' 123' ' ' LEU . 48.9 t -38.9 128.79 1.59 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.435 1.084 . . . . 0.0 108.312 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 20.8 mmm -83.26 -37.67 23.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 111.013 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 159.41 161.37 11.16 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.547 1.155 . . . . 0.0 110.972 179.931 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . 0.483 ' CG2' ' CD1' ' A' ' 94' ' ' LEU . 35.8 t -95.68 133.2 37.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.462 0.742 . . . . 0.0 109.299 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . 0.499 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 35.0 m -107.56 168.57 3.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.465 1.103 . . . . 0.0 109.328 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 35.7 mt-30 -105.99 121.35 43.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 1.09 . . . . 0.0 110.295 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 84' ' ' ASN . . . . . . . . . . . . . 1.3 m-20 -106.08 170.58 7.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 109.344 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 4.5 p30 -151.48 -45.87 0.11 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 109.308 -179.938 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -45.42 -64.03 0.81 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.521 1.138 . . . . 0.0 109.3 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . 0.526 HG12 ' CZ ' ' A' ' 40' ' ' PHE . 20.6 t -43.9 -68.2 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 2.8 mtt-85 -148.06 173.64 12.72 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 0.0 110.319 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 3.4 mmt180 -60.11 -51.63 68.8 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 110.33 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 90' ' ' PHE . . . . . 0.412 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 16.0 m-85 -112.35 77.2 1.03 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.441 1.088 . . . . 0.0 111.025 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -136.49 135.18 38.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.278 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . 0.623 ' N ' ' CD1' ' A' ' 92' ' ' PHE . 0.3 OUTLIER -132.38 144.09 50.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.135 . . . . 0.0 111.032 179.951 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 93' ' ' GLU . . . . . 0.499 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 4.0 tt0 -99.13 144.97 27.67 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.448 1.093 . . . . 0.0 110.289 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . 0.51 HD22 ' CD2' ' A' ' 104' ' ' LEU . 2.2 mm? -103.62 100.45 10.29 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.537 1.148 . . . . 0.0 109.344 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.442 ' CG ' HG13 ' A' ' 82' ' ' VAL . 9.3 mmtt -68.61 90.34 0.39 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.163 . . . . 0.0 109.285 -179.951 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 96' ' ' MET . . . . . 0.571 ' HG3' ' CE2' ' A' ' 102' ' ' TYR . 68.3 mmm -90.17 142.7 27.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 111.002 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -98.7 -26.33 14.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 110.306 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 2.6 p-10 -62.83 -21.55 66.01 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.545 1.153 . . . . 0.0 109.261 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 99' ' ' LYS . . . . . . . . . . . . . 5.9 mtmm -156.04 -110.38 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 109.308 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 100' ' ' SER . . . . . 0.413 ' O ' ' O ' ' A' ' 96' ' ' MET . 28.7 t -111.19 -111.16 0.33 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.546 1.154 . . . . 0.0 109.977 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 5.8 p -158.38 152.72 24.28 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 110.011 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . 0.571 ' CE2' ' HG3' ' A' ' 96' ' ' MET . 50.9 m-85 -106.85 150.72 26.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.136 . . . . 0.0 111.019 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 103' ' ' LEU . . . . . 0.477 ' CD1' HG23 ' A' ' 87' ' ' VAL . 0.4 OUTLIER -103.3 101.45 11.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.294 -180.0 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . 0.597 ' HB3' ' CE2' ' A' ' 92' ' ' PHE . 3.9 mp -95.4 146.46 24.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 0.0 109.356 179.934 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -160.59 125.33 3.73 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.531 1.144 . . . . 0.0 109.337 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 106' ' ' ALA . . . . . 0.472 ' CB ' ' HB3' ' A' ' 111' ' ' GLU . . . -103.91 172.78 6.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 0.0 109.294 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -82.5 -31.5 29.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.329 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 28.7 t -125.23 151.57 45.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.014 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 109' ' ' GLU . . . . . . . . . . . . . 4.1 pt-20 -49.64 -41.19 41.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.298 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.431 ' CG1' ' H ' ' A' ' 111' ' ' GLU . 3.8 p -55.66 -62.3 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . 0.472 ' HB3' ' CB ' ' A' ' 106' ' ' ALA . 4.9 mt-10 -54.47 -18.83 4.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 110.293 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 112' ' ' MET . . . . . 0.412 ' SD ' ' HA ' ' A' ' 90' ' ' PHE . 2.5 ttp -89.93 -31.87 17.08 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.537 1.148 . . . . 0.0 110.989 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 113' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -86.99 -37.77 17.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.44 1.087 . . . . 0.0 110.271 -179.949 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 114' ' ' GLU . . . . . 0.406 ' HG3' ' O ' ' A' ' 110' ' ' VAL . 1.9 mt-10 -46.03 -67.46 0.28 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.437 1.086 . . . . 0.0 110.264 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 115' ' ' TRP . . . . . 0.677 ' CD1' ' CD2' ' A' ' 24' ' ' LEU . 89.6 m95 -53.7 -54.92 31.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 0.0 108.034 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 116' ' ' ILE . . . . . 0.5 HG13 ' CD2' ' A' ' 92' ' ' PHE . 11.0 mt -40.07 -34.7 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 179.938 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 117' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -87.21 -43.05 12.5 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.413 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 118' ' ' ILE . . . . . 0.481 HG23 ' N ' ' A' ' 119' ' ' LEU . 0.9 OUTLIER -60.58 -58.35 7.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.281 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.481 ' N ' HG23 ' A' ' 118' ' ' ILE . 75.4 mt -55.69 -47.5 76.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 109.305 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 120' ' ' ASN . . . . . 0.406 ' HA ' HD23 ' A' ' 123' ' ' LEU . 46.2 m-20 -58.99 -54.39 47.71 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.55 1.156 . . . . 0.0 109.301 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . 0.403 ' C ' ' O ' ' A' ' 120' ' ' ASN . 13.8 mttp -40.14 -58.57 1.44 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.275 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . 0.517 HG12 ' CG ' ' A' ' 55' ' ' TYR . 3.1 mp -59.69 -43.77 92.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 109.315 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 123' ' ' LEU . . . . . 0.48 ' CD1' ' HB3' ' A' ' 75' ' ' LEU . 0.0 OUTLIER -55.92 -56.01 25.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.334 179.964 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 12.9 mt-30 -65.55 -48.3 72.88 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.548 1.155 . . . . 0.0 110.297 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 125' ' ' LEU . . . . . 0.529 ' CD2' ' CD1' ' A' ' 18' ' ' ILE . 0.1 OUTLIER -57.63 -33.15 67.97 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.136 . . . . 0.0 109.33 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 126' ' ' ASN . . . . . 0.436 ' N ' ' O ' ' A' ' 122' ' ' ILE . 1.6 m-20 -59.56 -40.59 87.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.474 1.108 . . . . 0.0 109.321 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 5.4 t80 -66.23 -47.85 72.45 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.109 . . . . 0.0 111.002 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 5.1 mt-10 -67.61 -24.03 65.43 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 110.303 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -71.23 -36.04 71.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 109.29 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -59.57 -51.04 71.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.503 1.127 . . . . 0.0 109.316 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 18.1 mmt -67.11 -24.43 65.93 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 111.038 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -78.92 -40.58 31.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 110.278 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 133' ' ' GLU . . . . . . . . . . . . . 24.9 mt-10 -73.92 -38.71 64.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 110.321 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 1.8 ttpt -46.48 -48.02 19.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 109.312 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -106.32 56.19 0.66 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.454 1.096 . . . . 0.0 110.299 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 14.5 t30 -128.16 89.26 2.89 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.315 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -141.26 55.12 0.62 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.523 1.14 . . . . 0.0 111.012 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 4.0 t0 -164.21 169.37 17.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 0.766 . . . . 0.0 109.351 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 47.6 t -71.54 -73.0 0.19 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.444 1.09 . . . . 0.0 110.012 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER 66.87 108.42 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.097 . . . . 0.0 109.603 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -99.7 -171.54 2.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.108 . . . . 0.0 110.295 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -148.8 -61.23 0.23 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 1.137 . . . . 0.0 109.271 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 60.97 166.42 0.09 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 0.0 109.304 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 9.6 tp10 -163.37 118.83 1.69 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 110.287 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 25.5 m -100.55 162.88 12.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 110.011 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . 177.64 109.94 0.26 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.472 1.108 . . . . 0.0 110.994 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 159.76 40.91 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.491 1.785 . . . . 0.0 110.974 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 26.2 t -176.33 147.02 0.67 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 110.026 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -98.37 147.87 24.26 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 109.964 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.005 0 O-C-N 124.457 1.098 . . . . 0.0 111.01 179.959 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.965 0 N-CA-C 110.991 -0.844 . . . . 0.0 110.991 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 23.1 m 62.95 148.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 0.748 . . . . 0.0 109.993 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 70.0 p -156.07 166.82 32.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 110.009 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 87.67 153.37 25.19 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.524 1.14 . . . . 0.0 110.991 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 39.4 t -147.59 155.2 41.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 0.776 . . . . 0.0 109.978 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 88.2 p -172.72 152.45 2.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.573 1.171 . . . . 0.0 109.989 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 92.5 -62.43 2.37 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.533 1.146 . . . . 0.0 111.019 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . 61.66 64.28 1.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 0.739 . . . . 0.0 109.287 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . 62.58 104.7 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.461 1.1 . . . . 0.0 109.293 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 34.8 p -166.6 79.5 0.23 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 109.998 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 3.4 tp -113.47 134.45 54.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.319 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 120.8 132.09 4.17 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.507 1.13 . . . . 0.0 111.007 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 9.0 t -167.49 115.95 0.79 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 0.786 . . . . 0.0 109.988 -179.952 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 59.2 mm-40 -144.94 134.04 22.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 110.277 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 6.6 mttp -135.95 95.2 3.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.341 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 142.0 -106.41 0.45 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.466 1.104 . . . . 0.0 110.975 -179.948 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 71.95 176.24 26.29 Favored Glycine 0 CA--C 1.53 0.976 0 N-CA-C 110.97 -0.852 . . . . 0.0 110.97 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . 0.453 ' N ' ' OH ' ' A' ' 55' ' ' TYR . 1.4 mt -107.95 -171.73 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.437 0.728 . . . . 0.0 109.343 179.935 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' THR . . . . . 0.448 ' CB ' ' O ' ' A' ' 18' ' ' ILE . 0.0 OUTLIER 170.23 170.98 0.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 110.44 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.562 ' HG2' ' CZ2' ' A' ' 115' ' ' TRP . 3.3 tttp 175.11 146.99 0.08 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.309 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . 0.498 ' N ' ' HG3' ' A' ' 20' ' ' LYS . 11.3 p-80 -143.3 169.72 17.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.583 1.177 . . . . 0.0 109.581 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 141.38 -179.45 19.55 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.51 1.131 . . . . 0.0 111.022 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 51.9 m95 -102.9 134.68 45.92 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 107.963 -1.125 . . . . 0.0 107.963 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.551 HD13 ' CD1' ' A' ' 115' ' ' TRP . 7.0 mt -126.1 -179.8 4.88 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.551 1.157 . . . . 0.0 109.282 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 3.6 m-85 -120.63 94.77 4.47 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 111.023 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 3.3 ttpt -78.65 149.85 32.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -128.04 -157.88 9.52 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.503 1.127 . . . . 0.0 111.02 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 5.5 t-20 -115.85 -40.79 3.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 0.76 . . . . 0.0 109.303 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER 70.05 132.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 1.12 . . . . 0.0 111.009 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER 177.7 164.3 0.62 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 0.0 109.285 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 58.2 m -42.45 -65.61 0.45 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.118 . . . . 0.0 110.02 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -57.63 129.33 41.38 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.112 . . . . 0.0 109.278 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.433 ' CG2' ' N ' ' A' ' 34' ' ' SER . 0.3 OUTLIER -65.84 -49.57 76.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.438 1.086 . . . . 0.0 109.343 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.433 ' N ' ' CG2' ' A' ' 33' ' ' ILE . 7.5 m -50.5 -24.07 2.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.956 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.431 HG11 ' CZ ' ' A' ' 38' ' ' ARG . 99.2 t -93.67 -47.18 13.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.297 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.574 ' CG2' ' CG1' ' A' ' 87' ' ' VAL . 0.5 OUTLIER -39.79 -48.93 2.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.544 1.152 . . . . 0.0 110.373 -179.961 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' MET . . . . . 0.412 ' N ' ' CG2' ' A' ' 36' ' ' THR . 3.4 mtt -72.85 -43.44 62.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.452 1.095 . . . . 0.0 111.009 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' ARG . . . . . 0.431 ' CZ ' HG11 ' A' ' 35' ' ' VAL . 5.3 mmt-85 38.51 55.41 1.86 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.547 1.154 . . . . 0.0 110.312 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' SER . . . . . 0.414 ' O ' ' C ' ' A' ' 40' ' ' PHE . 3.7 m 42.13 74.07 0.12 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 110.003 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.414 ' C ' ' O ' ' A' ' 39' ' ' SER . 15.2 m-85 -36.29 122.36 0.73 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 111.004 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -93.26 130.49 38.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.1 . . . . 0.0 109.336 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -80.28 117.04 20.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 110.287 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 1.3 mmt-85 -137.61 152.44 49.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 110.267 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' PHE . . . . . 0.588 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 6.5 t80 -80.57 128.71 33.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 110.998 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' PHE . . . . . 0.565 ' CZ ' HD23 ' A' ' 104' ' ' LEU . 25.0 m-85 -114.11 110.9 20.73 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 110.96 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 1.5 t-80 -106.92 140.01 40.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.126 . . . . 0.0 109.623 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 63.0 tp -102.97 131.67 49.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.125 . . . . 0.0 109.316 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' ILE . . . . . 0.439 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -137.78 145.22 29.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 109.274 179.995 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . 0.579 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 49.7 tt0 -84.41 132.86 34.53 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 110.312 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.519 ' O ' ' C ' ' A' ' 51' ' ' GLY . 1.6 mm? -54.43 -170.5 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 0.0 109.3 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . 0.519 ' C ' ' O ' ' A' ' 50' ' ' LEU . . . -27.25 -53.93 0.09 OUTLIER Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.49 1.119 . . . . 0.0 110.993 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 1.6 t70 175.74 71.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 0.772 . . . . 0.0 109.289 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 168.74 -86.18 0.09 OUTLIER Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.471 1.107 . . . . 0.0 110.987 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' SER . . . . . 0.482 ' CB ' HD21 ' A' ' 50' ' ' LEU . 57.8 m -62.18 169.04 2.97 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.48 0.753 . . . . 0.0 109.999 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' TYR . . . . . 0.579 ' CE1' ' HB2' ' A' ' 49' ' ' GLN . 1.8 m-85 -122.8 164.67 17.94 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.149 . . . . 0.0 111.02 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 7.1 m-20 -154.76 129.7 9.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.548 1.155 . . . . 0.0 109.254 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.577 HD11 ' CZ3' ' A' ' 115' ' ' TRP . 60.2 tp -93.35 102.15 14.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.303 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 1.3 m-20 -98.92 123.74 43.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.279 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 59' ' ' PHE . . . . . 0.558 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 19.4 p90 -102.57 137.66 40.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 111.002 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 60' ' ' TYR . . . . . 0.532 ' CZ ' ' HB ' ' A' ' 65' ' ' ILE . 13.0 m-85 -117.97 163.34 16.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 111.013 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -64.01 -30.86 71.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.116 . . . . 0.0 109.313 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -139.81 -166.74 2.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 63' ' ' GLU . . . . . 0.588 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 4.4 mt-10 -73.57 -31.84 63.83 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 110.255 -179.937 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -60.27 112.15 1.82 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.125 . . . . 0.0 109.311 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.532 ' HB ' ' CZ ' ' A' ' 60' ' ' TYR . 0.6 OUTLIER -116.42 -143.62 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.555 1.159 . . . . 0.0 109.254 -179.968 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 66' ' ' SER . . . . . 0.422 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 3.6 t 80.01 -52.81 0.38 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 110.039 -179.922 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 16.2 mttt -69.48 -162.6 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.29 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 8.4 mt-10 -80.04 119.42 76.54 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.135 . . . . 0.0 110.289 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 69' ' ' PRO . . . . . 0.45 ' HB3' ' CZ ' ' A' ' 60' ' ' TYR . 18.4 Cg_endo -75.02 177.11 9.03 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.485 1.781 . . . . 0.0 111.011 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -75.58 -27.69 58.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 109.306 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.558 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -175.3 -155.8 13.32 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.463 1.102 . . . . 0.0 111.035 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 30.8 t -174.02 146.36 1.17 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 0.768 . . . . 0.0 109.993 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . 0.575 HG12 ' CE2' ' A' ' 102' ' ' TYR . 14.0 mt -96.19 121.16 46.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 74' ' ' PHE . . . . . 0.429 ' CD1' ' NZ ' ' A' ' 99' ' ' LYS . 4.2 m-85 -78.09 81.27 4.49 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.529 1.143 . . . . 0.0 111.049 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 75' ' ' LEU . . . . . 0.509 ' CD2' HG21 ' A' ' 73' ' ' ILE . 3.7 mt -54.87 -19.52 6.75 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.331 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 29.4 t0 -65.58 -33.0 74.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.282 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 1.4 m -99.11 -21.38 16.19 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.469 1.105 . . . . 0.0 109.996 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . 0.491 ' SG ' ' CD2' ' A' ' 123' ' ' LEU . 49.9 t -52.03 129.51 27.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.142 . . . . 0.0 108.283 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 2.7 mtt -92.17 -42.81 9.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 111.017 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 175.08 167.87 34.89 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.474 1.109 . . . . 0.0 110.985 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . 0.455 ' CG1' HG12 ' A' ' 116' ' ' ILE . 56.2 t -103.05 132.55 49.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.486 0.756 . . . . 0.0 109.308 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . 0.493 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 29.7 m -109.03 168.48 3.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 28.6 mt-30 -120.39 103.66 9.38 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 0.0 110.27 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 84' ' ' ASN . . . . . . . . . . . . . 10.5 t-20 -70.98 -67.58 0.5 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.446 1.091 . . . . 0.0 109.282 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 1.6 t-20 66.74 9.18 6.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.13 . . . . 0.0 109.279 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 9.4 mmtt -99.96 -48.07 4.8 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 109.313 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . 0.574 ' CG1' ' CG2' ' A' ' 36' ' ' THR . 24.1 m -73.16 -55.06 13.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 109.324 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 88' ' ' ARG . . . . . 0.497 ' CB ' ' HB3' ' A' ' 91' ' ' ALA . 0.7 OUTLIER -130.04 145.09 51.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.112 . . . . 0.0 110.314 179.954 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -47.23 -28.88 2.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 110.314 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 90' ' ' PHE . . . . . 0.419 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 13.5 m-85 -138.31 69.77 1.38 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.102 . . . . 0.0 110.943 -179.943 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 91' ' ' ALA . . . . . 0.497 ' HB3' ' CB ' ' A' ' 88' ' ' ARG . . . -126.1 129.17 48.56 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.476 1.11 . . . . 0.0 109.34 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . 0.564 ' CE2' ' HB2' ' A' ' 104' ' ' LEU . 2.2 p90 -124.17 145.33 49.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 111.01 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 93' ' ' GLU . . . . . 0.493 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 1.1 tt0 -104.18 142.4 34.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.142 . . . . 0.0 110.308 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . 0.513 ' CD2' ' HG ' ' A' ' 104' ' ' LEU . 1.2 mm? -102.49 97.36 7.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.28 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 21.1 mmtt -68.83 121.32 16.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 96' ' ' MET . . . . . 0.592 ' SD ' ' CE2' ' A' ' 102' ' ' TYR . 1.4 mtp -101.61 -177.7 3.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 0.0 110.997 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -106.64 -36.79 6.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 110.281 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -139.75 24.97 2.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 109.317 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 99' ' ' LYS . . . . . 0.45 ' O ' ' C ' ' A' ' 100' ' ' SER . 8.6 mtmt -146.82 54.23 1.1 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.48 1.112 . . . . 0.0 109.288 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 100' ' ' SER . . . . . 0.45 ' C ' ' O ' ' A' ' 99' ' ' LYS . 37.1 t 35.08 -118.66 0.1 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 110.02 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 101' ' ' SER . . . . . 0.474 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.7 OUTLIER -164.29 142.43 7.04 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 110.039 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . 0.592 ' CE2' ' SD ' ' A' ' 96' ' ' MET . 50.0 m-85 -90.4 167.0 12.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 111.035 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -129.45 101.68 6.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.12 . . . . 0.0 109.273 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . 0.565 HD23 ' CZ ' ' A' ' 45' ' ' PHE . 16.1 mt -107.26 166.71 10.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 0.0 109.28 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -162.98 137.91 6.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.319 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 106' ' ' ALA . . . . . 0.459 ' CB ' ' HB3' ' A' ' 111' ' ' GLU . . . -105.56 170.58 7.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.305 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -80.85 -32.96 34.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.308 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 72.7 m -126.91 148.72 50.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.143 . . . . 0.0 110.028 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 109' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -44.77 -40.92 6.48 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.495 1.122 . . . . 0.0 110.301 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.426 ' CG1' ' H ' ' A' ' 111' ' ' GLU . 4.7 p -56.97 -61.51 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 109.337 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . 0.459 ' HB3' ' CB ' ' A' ' 106' ' ' ALA . 6.1 mt-10 -54.33 -18.59 4.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 110.286 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 112' ' ' MET . . . . . 0.419 ' SD ' ' HA ' ' A' ' 90' ' ' PHE . 3.7 ttp -90.36 -32.18 16.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 111.032 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 113' ' ' GLU . . . . . . . . . . . . . 12.2 pt-20 -84.85 -34.05 22.72 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 110.266 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 114' ' ' GLU . . . . . 0.448 ' CB ' ' HE2' ' A' ' 20' ' ' LYS . 2.2 mt-10 -50.43 -65.94 0.47 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.584 1.177 . . . . 0.0 110.292 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 115' ' ' TRP . . . . . 0.577 ' CZ3' HD11 ' A' ' 57' ' ' LEU . 97.7 m95 -53.09 -48.51 67.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 108.052 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 116' ' ' ILE . . . . . 0.461 ' O ' ' ND2' ' A' ' 120' ' ' ASN . 12.2 mt -48.22 -28.14 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.273 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 117' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -90.29 -37.29 14.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 110.367 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 118' ' ' ILE . . . . . 0.486 HG23 ' CD1' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -68.64 -53.49 27.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.475 1.109 . . . . 0.0 109.248 -179.979 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.486 ' CD1' HG23 ' A' ' 118' ' ' ILE . 10.4 mp -57.89 -49.03 78.11 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 109.305 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 120' ' ' ASN . . . . . 0.461 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 55.7 m-20 -61.36 -27.79 68.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.312 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -66.21 -60.07 3.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . 0.506 HG12 ' CD2' ' A' ' 55' ' ' TYR . 4.7 mp -62.9 -21.49 28.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 109.295 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 123' ' ' LEU . . . . . 0.491 ' CD2' ' SG ' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -78.76 -53.9 6.65 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.134 . . . . 0.0 109.317 -179.984 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 14.0 mm-40 -66.88 -39.22 87.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 110.287 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 125' ' ' LEU . . . . . 0.417 HD13 ' N ' ' A' ' 125' ' ' LEU . 0.6 OUTLIER -66.93 -39.85 87.44 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.51 1.131 . . . . 0.0 109.268 -179.962 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 126' ' ' ASN . . . . . 0.443 ' ND2' ' O ' ' A' ' 122' ' ' ILE . 1.5 m-20 -51.6 -35.98 43.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 0.0 109.342 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 127' ' ' PHE . . . . . 0.532 ' CE1' ' HA ' ' A' ' 147' ' ' PRO . 2.1 t80 -67.49 -40.37 85.23 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.49 1.119 . . . . 0.0 111.002 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 5.6 mt-10 -78.66 -23.52 45.68 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.13 . . . . 0.0 110.293 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -71.37 -37.86 71.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 109.34 179.961 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -60.33 -48.04 83.44 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 109.266 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 17.7 mmt -70.37 -28.81 65.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 111.049 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -75.82 -37.48 59.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.243 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 133' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -71.71 -29.8 64.95 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.113 . . . . 0.0 110.341 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 20.5 mmmt -51.31 -49.29 61.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.1 . . . . 0.0 109.317 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 1.7 mmt180 -97.51 44.6 1.04 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 110.274 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 43.2 t30 -172.24 91.9 0.12 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.156 . . . . 0.0 109.269 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . 51.79 83.42 0.03 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.475 1.109 . . . . 0.0 110.992 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 5.7 p-10 -144.65 172.24 13.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 0.754 . . . . 0.0 109.276 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 32.1 t -131.04 -60.29 0.97 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.964 -179.938 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER 176.5 173.29 0.4 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.104 . . . . 0.0 109.614 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 72.17 70.71 0.15 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.552 1.157 . . . . 0.0 110.293 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 9.2 t0 176.85 83.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.141 . . . . 0.0 109.272 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 6.9 p-10 -171.47 108.28 0.26 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.108 . . . . 0.0 109.307 -179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -123.91 65.98 1.04 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 110.269 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 25.5 t 64.9 175.4 0.2 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 110.02 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -69.66 156.09 53.42 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.496 1.122 . . . . 0.0 110.998 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 147' ' ' PRO . . . . . 0.532 ' HA ' ' CE1' ' A' ' 127' ' ' PHE . 18.3 Cg_endo -75.04 -65.49 0.03 OUTLIER 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.512 1.796 . . . . 0.0 110.961 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 55.06 92.85 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.115 . . . . 0.0 110.059 -179.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 16.8 m -97.9 143.7 28.22 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 109.991 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.98 0 O-C-N 124.566 1.166 . . . . 0.0 111.017 179.982 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.024 0 N-CA-C 111.006 -0.838 . . . . 0.0 111.006 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 5.7 m -92.8 103.2 15.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 0.764 . . . . 0.0 109.948 -179.94 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 58.64 174.5 0.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 110.004 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 158.65 73.56 0.02 OUTLIER Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.495 1.122 . . . . 0.0 110.996 -179.935 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 21.1 m -96.93 -70.46 0.72 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 0.764 . . . . 0.0 110.014 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.9 t -171.12 165.45 7.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.432 1.083 . . . . 0.0 110.011 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -149.37 143.89 11.4 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.555 1.159 . . . . 0.0 111.003 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . 63.32 142.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.539 0.787 . . . . 0.0 109.294 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -174.79 168.15 3.64 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.495 1.122 . . . . 0.0 109.31 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.8 t 60.21 52.9 4.69 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 0.0 109.978 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.9 mt -105.2 161.76 13.99 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.536 1.148 . . . . 0.0 109.269 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 103.69 118.97 4.54 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.433 1.083 . . . . 0.0 110.962 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 15.9 m -165.7 165.21 18.78 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.492 0.76 . . . . 0.0 109.969 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 15.8 tt0 -90.41 20.41 4.53 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.444 1.09 . . . . 0.0 110.332 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 10.8 mmmt -100.53 88.05 3.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 109.349 179.936 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 153.49 132.42 1.71 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.428 1.08 . . . . 0.0 110.983 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -153.63 64.8 0.34 Allowed Glycine 0 CA--C 1.53 0.972 0 N-CA-C 111.036 -0.825 . . . . 0.0 111.036 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . 0.446 ' O ' ' CB ' ' A' ' 19' ' ' THR . 0.5 OUTLIER -105.58 -177.22 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.469 0.746 . . . . 0.0 109.326 -179.98 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' THR . . . . . 0.54 ' O ' ' CB ' ' A' ' 20' ' ' LYS . 0.0 OUTLIER 169.82 171.1 0.05 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 110.416 179.985 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.54 ' CB ' ' O ' ' A' ' 19' ' ' THR . 19.4 tttp 161.3 159.19 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 109.284 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . 0.422 ' N ' ' CG ' ' A' ' 20' ' ' LYS . 12.2 p-80 -140.2 169.04 18.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.13 . . . . 0.0 109.611 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 148.6 149.8 5.06 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.454 1.096 . . . . 0.0 111.022 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' TRP . . . . . 0.408 ' CH2' ' HA ' ' A' ' 62' ' ' ASP . 24.6 m95 -78.4 137.89 38.23 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 108.007 -1.109 . . . . 0.0 108.007 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.632 ' CD1' ' CD1' ' A' ' 115' ' ' TRP . 7.5 mt -127.9 -176.55 3.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.447 1.092 . . . . 0.0 109.313 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . 0.445 ' HB2' ' CB ' ' A' ' 105' ' ' ALA . 22.5 m-85 -121.32 87.96 2.85 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.479 1.112 . . . . 0.0 110.985 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 10.9 ttpt -75.36 154.56 37.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 1.132 . . . . 0.0 109.297 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -155.45 168.68 33.23 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.51 1.131 . . . . 0.0 110.983 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 6.9 t30 -77.61 -42.36 35.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 0.752 . . . . 0.0 109.307 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.471 ' CG ' ' HB2' ' A' ' 103' ' ' LEU . 0.0 OUTLIER 64.8 110.19 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 111.022 -179.96 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 58.6 t30 -157.62 162.44 38.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.105 . . . . 0.0 109.261 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -42.33 -56.23 3.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 110.03 179.95 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -66.11 124.72 23.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.549 1.156 . . . . 0.0 109.344 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.438 ' CG2' ' N ' ' A' ' 34' ' ' SER . 0.2 OUTLIER -61.89 -49.67 83.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.155 . . . . 0.0 109.305 -179.999 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.438 ' N ' ' CG2' ' A' ' 33' ' ' ILE . 0.5 OUTLIER -45.93 -29.35 1.38 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 110.027 179.998 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.441 ' O ' ' N ' ' A' ' 37' ' ' MET . 41.7 t -93.97 -48.77 13.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.559 1.162 . . . . 0.0 109.345 179.942 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -39.54 -28.89 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.127 . . . . 0.0 110.411 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' MET . . . . . 0.441 ' N ' ' O ' ' A' ' 35' ' ' VAL . 9.0 mtt -92.19 -46.55 7.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.47 1.107 . . . . 0.0 110.98 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' ARG . . . . . . . . . . . . . 11.8 mmt180 38.79 50.19 1.62 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 0.0 110.314 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' SER . . . . . 0.43 ' O ' ' N ' ' A' ' 41' ' ' LYS . 4.1 m 61.89 69.91 0.61 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 109.99 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.401 ' C ' ' O ' ' A' ' 39' ' ' SER . 0.6 OUTLIER -37.88 96.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.494 1.121 . . . . 0.0 110.979 179.979 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . 0.43 ' N ' ' O ' ' A' ' 39' ' ' SER . 13.1 tptm -99.07 141.17 32.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 109.306 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -102.64 153.55 20.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 110.312 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 5.4 mtt-85 -148.88 165.8 30.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 110.315 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' PHE . . . . . 0.558 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 25.9 t80 -84.92 100.59 11.71 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 110.981 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' PHE . . . . . 0.672 ' CD2' ' CD1' ' A' ' 57' ' ' LEU . 2.7 m-85 -80.28 105.91 11.9 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.129 . . . . 0.0 110.997 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 2.0 t-160 -117.68 116.86 27.89 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.508 1.13 . . . . 0.0 109.575 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 52.3 tp -81.51 132.94 35.33 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.551 1.157 . . . . 0.0 109.274 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' ILE . . . . . 0.443 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -133.7 145.42 33.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.099 . . . . 0.0 109.351 179.975 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . 0.512 ' HG3' ' CE1' ' A' ' 55' ' ' TYR . 49.3 tt0 -91.91 117.92 30.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.533 1.146 . . . . 0.0 110.26 -179.949 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.503 ' CD2' ' C ' ' A' ' 55' ' ' TYR . 1.9 mm? -60.76 175.65 0.46 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.531 1.145 . . . . 0.0 109.326 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -70.55 -57.5 6.57 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.49 1.118 . . . . 0.0 111.023 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -42.0 -36.49 1.13 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 0.752 . . . . 0.0 109.267 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 133.93 -21.56 3.93 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.514 1.134 . . . . 0.0 111.038 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 68.8 m -62.77 -177.63 0.16 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 0.768 . . . . 0.0 110.009 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' TYR . . . . . 0.521 ' CD2' HG12 ' A' ' 122' ' ' ILE . 1.9 m-85 -128.14 158.85 36.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 110.982 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 4.9 m-20 -155.92 127.84 7.46 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.113 . . . . 0.0 109.308 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.672 ' CD1' ' CD2' ' A' ' 45' ' ' PHE . 1.5 tm? -91.83 102.4 14.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.133 . . . . 0.0 109.344 179.95 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 4.9 m-20 -95.6 128.15 42.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.297 -179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 59' ' ' PHE . . . . . 0.526 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 13.4 p90 -105.44 129.13 53.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 110.976 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 60' ' ' TYR . . . . . . . . . . . . . 68.9 m-85 -108.51 172.41 6.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 110.97 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 10.4 pttt -72.22 -28.79 63.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.286 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 62' ' ' ASP . . . . . 0.408 ' HA ' ' CH2' ' A' ' 23' ' ' TRP . 4.3 m-20 -143.77 -165.6 2.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 109.26 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 63' ' ' GLU . . . . . 0.558 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 5.3 mt-10 -77.61 -35.14 53.1 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 110.3 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.22 102.92 0.43 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.269 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.444 ' O ' ' CB ' ' A' ' 66' ' ' SER . 0.5 OUTLIER -94.28 -143.14 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 0.0 109.311 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 66' ' ' SER . . . . . 0.444 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 1.1 t 81.21 -51.71 0.29 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 109.984 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 10.1 mttm -65.15 -170.21 0.05 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.469 1.106 . . . . 0.0 109.291 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 22.7 mt-10 -76.8 123.63 87.52 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.135 . . . . 0.0 110.326 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 153.25 41.59 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.495 1.787 . . . . 0.0 110.948 -179.947 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 1.1 mmtt -62.03 -33.43 74.36 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.271 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.526 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -175.97 -156.79 15.72 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.496 1.123 . . . . 0.0 111.009 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 31.3 t -169.02 143.45 3.06 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.508 0.77 . . . . 0.0 110.056 -179.952 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . 0.548 HG22 ' CE2' ' A' ' 102' ' ' TYR . 15.1 mt -92.04 101.12 12.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 109.355 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 25.4 m-85 -60.55 79.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.994 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 75' ' ' LEU . . . . . 0.477 ' HB3' ' CD1' ' A' ' 123' ' ' LEU . 8.6 mt -58.27 -16.91 15.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 1.09 . . . . 0.0 109.28 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -71.58 -13.76 61.88 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.293 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -115.73 -34.51 4.8 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.512 1.132 . . . . 0.0 109.991 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . . . . . . . . . 1.7 t -43.27 126.31 4.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 108.277 -179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 4.8 mtp -85.4 -27.02 26.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.459 1.099 . . . . 0.0 111.03 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 161.79 168.97 24.46 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.533 1.146 . . . . 0.0 110.993 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . 0.412 ' CG1' HG12 ' A' ' 116' ' ' ILE . 21.4 t -101.61 134.21 42.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.534 0.785 . . . . 0.0 109.293 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . 0.463 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 34.7 m -111.94 163.15 9.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 109.32 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 41.7 mt-30 -98.6 121.12 40.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 110.28 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 84' ' ' ASN . . . . . . . . . . . . . 62.7 t30 -115.06 88.91 2.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 0.0 109.271 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 3.7 m120 -96.57 17.61 15.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.136 . . . . 0.0 109.291 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 4.3 mmtt -85.05 -63.27 1.36 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.098 . . . . 0.0 109.268 -179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 61.0 t -64.46 -78.05 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -109.04 153.37 23.73 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 110.292 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.29 -58.32 6.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 110.328 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 90' ' ' PHE . . . . . . . . . . . . . 14.2 m-85 -104.08 79.47 1.62 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 110.984 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 91' ' ' ALA . . . . . 0.464 ' CB ' ' HB3' ' A' ' 105' ' ' ALA . . . -139.64 130.72 26.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.113 . . . . 0.0 109.309 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . 0.556 ' CG ' ' CG1' ' A' ' 116' ' ' ILE . 2.1 p90 -126.56 146.26 50.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 110.975 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 93' ' ' GLU . . . . . 0.463 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 0.9 OUTLIER -103.74 140.75 37.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 110.332 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . 0.486 ' CD1' HD13 ' A' ' 119' ' ' LEU . 1.3 mm? -98.15 102.06 13.71 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.473 1.108 . . . . 0.0 109.326 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.448 ' CG ' HG11 ' A' ' 82' ' ' VAL . 20.1 mmtt -69.93 127.49 33.07 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.489 1.118 . . . . 0.0 109.281 -179.944 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 96' ' ' MET . . . . . 0.601 ' SD ' ' CE2' ' A' ' 102' ' ' TYR . 1.1 mtp -108.32 178.02 4.62 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.549 1.156 . . . . 0.0 111.013 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -113.63 -17.14 12.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 110.29 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 32.7 m-20 -92.21 25.14 3.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 109.261 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 99' ' ' LYS . . . . . 0.497 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.0 OUTLIER 64.36 92.03 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.309 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 100' ' ' SER . . . . . 0.497 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 0.4 OUTLIER 160.0 167.58 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.533 1.146 . . . . 0.0 110.024 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 2.3 p -164.52 149.74 10.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.1 . . . . 0.0 110.015 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . 0.601 ' CE2' ' SD ' ' A' ' 96' ' ' MET . 20.8 m-85 -109.26 133.12 53.44 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.113 . . . . 0.0 111.041 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 103' ' ' LEU . . . . . 0.471 ' HB2' ' CG ' ' A' ' 29' ' ' MET . 56.8 tp -90.08 94.55 9.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.262 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . 0.534 ' HB2' ' CE2' ' A' ' 92' ' ' PHE . 25.5 mt -94.03 152.79 18.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.122 . . . . 0.0 109.304 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . 0.464 ' HB3' ' CB ' ' A' ' 91' ' ' ALA . . . -163.88 130.1 3.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.105 . . . . 0.0 109.322 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 106' ' ' ALA . . . . . 0.487 ' HB1' ' CA ' ' A' ' 112' ' ' MET . . . -100.68 176.49 5.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 109.325 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -82.76 -31.03 28.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 109.325 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 18.8 m -131.68 157.1 44.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.142 . . . . 0.0 110.027 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 109' ' ' GLU . . . . . 0.414 ' O ' ' HB3' ' A' ' 112' ' ' MET . 0.0 OUTLIER -47.08 -46.02 22.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 110.318 -179.986 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.44 ' CG1' ' H ' ' A' ' 111' ' ' GLU . 2.6 p -54.47 -65.24 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . 0.465 ' HB3' ' CB ' ' A' ' 106' ' ' ALA . 5.3 mt-10 -50.28 -21.9 1.56 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 110.308 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 112' ' ' MET . . . . . 0.487 ' CA ' ' HB1' ' A' ' 106' ' ' ALA . 3.3 ttp -88.07 -32.25 18.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.555 1.159 . . . . 0.0 110.992 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 113' ' ' GLU . . . . . 0.413 ' N ' ' O ' ' A' ' 109' ' ' GLU . 7.8 pt-20 -84.81 -36.49 21.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 110.255 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 114' ' ' GLU . . . . . 0.433 ' CB ' ' HE2' ' A' ' 20' ' ' LYS . 5.1 mt-10 -52.13 -56.37 14.95 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.498 1.124 . . . . 0.0 110.259 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 115' ' ' TRP . . . . . 0.632 ' CD1' ' CD1' ' A' ' 24' ' ' LEU . 81.3 m95 -64.41 -55.87 18.11 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.554 1.159 . . . . 0.0 108.044 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 116' ' ' ILE . . . . . 0.556 ' CG1' ' CG ' ' A' ' 92' ' ' PHE . 12.0 mt -39.43 -29.81 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.289 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 117' ' ' THR . . . . . 0.679 ' O ' ' N ' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -85.99 -61.22 1.8 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 110.405 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 118' ' ' ILE . . . . . 0.502 ' O ' ' CD1' ' A' ' 122' ' ' ILE . 1.1 mp -44.37 -49.05 2.24 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.519 1.137 . . . . 0.0 109.355 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.486 HD13 ' CD1' ' A' ' 94' ' ' LEU . 63.1 mt -60.36 -58.59 7.87 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.104 . . . . 0.0 109.313 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 120' ' ' ASN . . . . . 0.656 ' C ' ' OD1' ' A' ' 120' ' ' ASN . 13.7 p30 -66.75 -8.83 30.94 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . 0.679 ' N ' ' O ' ' A' ' 117' ' ' THR . 18.5 tptt -77.31 -52.57 8.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.122 . . . . 0.0 109.302 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . 0.521 HG12 ' CD2' ' A' ' 55' ' ' TYR . 3.4 mp -68.62 -20.67 25.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.562 1.164 . . . . 0.0 109.328 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 123' ' ' LEU . . . . . 0.477 ' CD1' ' HB3' ' A' ' 75' ' ' LEU . 0.1 OUTLIER -73.57 -56.76 4.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.328 179.966 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 81.1 mm-40 -63.68 -31.03 72.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 110.296 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 125' ' ' LEU . . . . . 0.422 HD13 ' N ' ' A' ' 125' ' ' LEU . 7.5 mp -75.75 -37.54 59.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.128 . . . . 0.0 109.31 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 3.9 m-20 -61.81 -23.21 66.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 109.295 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 127' ' ' PHE . . . . . 0.434 ' C ' ' CD1' ' A' ' 127' ' ' PHE . 4.3 t80 -73.76 -51.37 16.7 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 110.97 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -61.78 -28.67 69.62 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.468 1.105 . . . . 0.0 110.306 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -67.11 -20.25 65.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 109.283 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 130' ' ' ALA . . . . . 0.404 ' O ' ' N ' ' A' ' 133' ' ' GLU . . . -94.4 -59.88 1.85 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 4.1 ppp? -48.77 -25.11 1.67 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 110.989 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 6.4 mm-40 -81.41 -33.36 32.26 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.486 1.116 . . . . 0.0 110.324 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 133' ' ' GLU . . . . . 0.404 ' N ' ' O ' ' A' ' 130' ' ' ALA . 0.1 OUTLIER -82.06 -22.17 36.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 110.299 -180.0 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -50.87 -52.11 44.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.292 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 2.5 mpt_? -83.68 53.69 2.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 110.293 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -155.91 100.72 2.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.474 1.108 . . . . 0.0 109.302 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -39.7 -64.11 1.1 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.483 1.114 . . . . 0.0 111.029 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 15.0 m-20 -41.54 108.07 0.09 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.514 0.773 . . . . 0.0 109.291 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 4.2 t -162.39 172.62 15.31 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.132 . . . . 0.0 110.024 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -164.44 126.25 2.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 109.603 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -114.98 163.04 16.15 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.577 1.173 . . . . 0.0 110.259 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 3.6 t70 179.66 168.13 1.16 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.462 1.101 . . . . 0.0 109.281 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 16.3 m-20 66.03 178.89 0.21 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.548 1.155 . . . . 0.0 109.315 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 35.9 mt-10 54.46 65.49 1.49 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 110.297 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 23.2 t -151.26 152.84 33.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.114 . . . . 0.0 110.03 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -177.78 158.16 23.06 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.506 1.129 . . . . 0.0 111.041 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 144.48 30.58 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.47 1.774 . . . . 0.0 110.996 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 93.7 p -164.81 120.89 1.46 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 110.013 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 9.6 t -148.98 -58.69 0.22 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 110.03 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.015 0 O-C-N 124.52 1.138 . . . . 0.0 111.033 179.993 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.019 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.8 t -179.02 92.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 0.781 . . . . 0.0 109.984 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 23.4 p -88.53 134.26 33.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.44 1.088 . . . . 0.0 109.993 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -164.72 -141.24 3.07 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.523 1.14 . . . . 0.0 111.0 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 4.4 m -138.85 71.32 1.38 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.542 0.789 . . . . 0.0 109.999 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 5.8 t 60.52 101.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 110.026 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 162.53 133.1 1.42 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.461 1.1 . . . . 0.0 110.982 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -175.72 127.6 0.24 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 0.781 . . . . 0.0 109.291 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -165.21 99.83 0.73 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.47 1.107 . . . . 0.0 109.342 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 47.6 m -115.32 115.47 26.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 110.0 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -137.0 170.73 15.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.551 1.157 . . . . 0.0 109.304 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -130.95 -118.64 2.02 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.554 1.159 . . . . 0.0 110.97 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 29.2 t 63.08 135.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.453 0.737 . . . . 0.0 109.969 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . 0.404 ' O ' ' O ' ' A' ' 15' ' ' LYS . 19.5 pt20 -169.63 171.59 7.41 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.462 1.101 . . . . 0.0 110.318 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.404 ' O ' ' O ' ' A' ' 14' ' ' GLN . 0.0 OUTLIER 56.84 107.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 0.0 109.316 179.989 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 143.85 -92.55 0.17 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.47 1.106 . . . . 0.0 111.007 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 43.87 80.14 0.05 OUTLIER Glycine 0 CA--C 1.53 1.026 0 N-CA-C 111.011 -0.835 . . . . 0.0 111.011 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . 0.445 ' N ' ' OH ' ' A' ' 55' ' ' TYR . 3.0 mt -119.24 179.78 1.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.548 0.793 . . . . 0.0 109.309 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' THR . . . . . 0.435 ' CB ' ' O ' ' A' ' 18' ' ' ILE . 0.0 OUTLIER 170.02 169.55 0.06 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 110.399 179.991 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.506 ' HE3' ' CE2' ' A' ' 115' ' ' TRP . 34.2 tttp -176.34 158.48 1.87 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 109.341 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . 0.417 ' N ' ' HG2' ' A' ' 20' ' ' LYS . 16.7 p-80 -152.49 154.13 34.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.129 . . . . 0.0 109.642 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 156.77 172.88 24.55 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.483 1.114 . . . . 0.0 111.02 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' TRP . . . . . 0.504 ' CE3' ' HG2' ' A' ' 42' ' ' ARG . 79.8 m95 -84.67 141.64 30.47 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.034 -1.099 . . . . 0.0 108.034 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 5.4 mt -138.37 -176.86 4.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 109.346 179.95 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 14.8 m-85 -133.38 93.69 3.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.46 1.1 . . . . 0.0 110.993 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 28.1 ttpt -75.25 155.39 36.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.44 1.088 . . . . 0.0 109.343 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -139.23 -119.9 1.73 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.531 1.144 . . . . 0.0 111.024 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 13.8 p-10 -175.09 -39.21 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.495 0.762 . . . . 0.0 109.314 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.404 ' HE2' ' CD2' ' A' ' 103' ' ' LEU . 0.4 OUTLIER 66.96 123.35 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 110.978 179.985 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . 0.499 ' HB3' ' CG1' ' A' ' 35' ' ' VAL . 1.3 m120 -143.31 -178.07 5.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.466 1.104 . . . . 0.0 109.286 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -52.59 -84.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.438 1.086 . . . . 0.0 110.0 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . 0.5 ' CB ' HG13 ' A' ' 35' ' ' VAL . . . -50.07 175.33 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.139 . . . . 0.0 109.293 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.407 ' CG2' ' N ' ' A' ' 34' ' ' SER . 0.4 OUTLIER -88.59 -47.53 15.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 0.0 109.291 -179.982 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.407 ' N ' ' CG2' ' A' ' 33' ' ' ILE . 12.3 t -58.18 -19.21 31.43 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.467 1.105 . . . . 0.0 109.979 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.5 HG13 ' CB ' ' A' ' 32' ' ' ALA . 12.8 p -95.44 -17.29 7.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.319 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.69 ' CG2' ' CG1' ' A' ' 87' ' ' VAL . 0.4 OUTLIER -75.95 -54.5 6.78 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.509 1.131 . . . . 0.0 110.386 -179.98 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' MET . . . . . 0.484 ' HG2' ' CG1' ' A' ' 87' ' ' VAL . 6.5 mtt -64.9 -37.76 88.73 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.486 1.116 . . . . 0.0 110.987 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' ARG . . . . . 0.414 ' C ' ' O ' ' A' ' 37' ' ' MET . 9.0 mmm180 37.57 39.94 0.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 0.0 110.294 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 2.7 m 57.7 76.19 0.34 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 109.968 179.937 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.594 ' CZ ' HG23 ' A' ' 87' ' ' VAL . 1.1 m-30 -45.88 109.92 0.22 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 0.0 111.049 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -94.82 131.66 40.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.276 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . 0.504 ' HG2' ' CE3' ' A' ' 23' ' ' TRP . 0.4 OUTLIER -77.65 138.69 39.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.118 . . . . 0.0 110.261 -179.96 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -148.54 166.03 29.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 0.0 110.265 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' PHE . . . . . 0.567 ' CD1' ' HG2' ' A' ' 63' ' ' GLU . 46.6 t80 -100.34 107.1 18.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.122 . . . . 0.0 111.009 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' PHE . . . . . . . . . . . . . 22.9 m-85 -92.13 122.13 34.33 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.111 . . . . 0.0 110.966 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.4 ' O ' ' OD1' ' A' ' 58' ' ' ASN . 2.0 t-160 -120.22 135.13 55.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.634 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 57.6 tp -96.48 129.55 43.83 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 0.0 109.305 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' ILE . . . . . 0.532 ' CG2' ' ND2' ' A' ' 58' ' ' ASN . 0.1 OUTLIER -134.77 145.03 33.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.495 1.122 . . . . 0.0 109.267 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . 0.577 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 52.2 tt0 -91.82 132.89 36.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 0.0 110.318 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.549 ' O ' ' C ' ' A' ' 51' ' ' GLY . 1.4 mm? -54.78 -169.53 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.555 1.16 . . . . 0.0 109.328 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . 0.549 ' C ' ' O ' ' A' ' 50' ' ' LEU . . . -24.47 -55.82 0.05 OUTLIER Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.524 1.14 . . . . 0.0 110.995 -179.934 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 9.6 t0 174.53 63.6 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 0.769 . . . . 0.0 109.311 179.936 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -176.44 -93.07 0.09 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.519 1.137 . . . . 0.0 110.97 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' SER . . . . . 0.445 ' CB ' HD22 ' A' ' 50' ' ' LEU . 22.6 m -61.82 163.24 7.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 0.764 . . . . 0.0 109.996 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' TYR . . . . . 0.599 ' CD2' HG12 ' A' ' 122' ' ' ILE . 2.1 m-85 -115.28 172.44 7.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 111.003 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . 0.422 ' ND2' HD11 ' A' ' 50' ' ' LEU . 11.8 m-20 -161.13 128.54 4.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 109.3 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.532 HD11 ' CZ3' ' A' ' 115' ' ' TRP . 20.9 tp -92.72 118.59 31.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 109.281 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . 0.532 ' ND2' ' CG2' ' A' ' 48' ' ' ILE . 33.1 p30 -113.44 156.17 23.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.519 1.137 . . . . 0.0 109.328 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 59' ' ' PHE . . . . . 0.553 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 30.0 p90 -134.55 128.58 33.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 111.012 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 60' ' ' TYR . . . . . 0.506 ' CZ ' ' HB ' ' A' ' 65' ' ' ILE . 74.2 m-85 -108.47 159.97 16.26 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.559 1.162 . . . . 0.0 110.98 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . 0.408 ' CG ' ' OD2' ' A' ' 62' ' ' ASP . 0.1 OUTLIER -57.6 -25.74 60.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 109.295 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 62' ' ' ASP . . . . . 0.408 ' OD2' ' CG ' ' A' ' 61' ' ' LYS . 1.4 m-20 -151.2 -175.39 5.14 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.102 . . . . 0.0 109.299 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 63' ' ' GLU . . . . . 0.567 ' HG2' ' CD1' ' A' ' 44' ' ' PHE . 36.1 mt-10 -65.77 -28.95 69.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 110.312 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 47.0 mttt -65.75 99.24 0.45 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.158 . . . . 0.0 109.304 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.506 ' HB ' ' CZ ' ' A' ' 60' ' ' TYR . 0.4 OUTLIER -97.21 -142.55 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 0.0 109.282 179.985 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 3.3 t 78.33 -54.41 0.49 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 109.979 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 18.7 mmtt -66.0 -169.04 0.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 109.334 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 31.2 mt-10 -71.9 122.7 87.99 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 110.277 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 164.55 33.2 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.517 1.799 . . . . 0.0 111.018 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . 0.529 ' HB2' ' CE2' ' A' ' 59' ' ' PHE . 0.1 OUTLIER -74.21 -29.67 61.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.468 1.105 . . . . 0.0 109.309 179.966 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.553 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -178.9 167.82 38.33 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.485 1.116 . . . . 0.0 110.962 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -140.39 128.55 22.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.56 0.8 . . . . 0.0 110.014 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . 0.458 HG23 ' CD1' ' A' ' 75' ' ' LEU . 4.5 mt -81.0 131.76 33.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.328 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 13.9 m-85 -85.81 78.4 9.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 0.0 111.057 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 75' ' ' LEU . . . . . 0.461 ' N ' ' CD1' ' A' ' 75' ' ' LEU . 0.4 OUTLIER -50.78 -22.97 2.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 0.0 109.352 -179.982 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 10.8 t0 -63.05 -21.09 65.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.28 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 66.3 m -110.75 -27.38 8.91 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 109.994 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . 0.498 ' SG ' ' CD2' ' A' ' 123' ' ' LEU . 46.2 t -45.61 121.47 3.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 108.301 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 6.7 mtp -80.08 -43.72 21.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 110.956 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 172.52 170.01 35.82 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.512 1.133 . . . . 0.0 110.98 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 60.9 t -102.07 127.01 56.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.492 0.76 . . . . 0.0 109.252 -179.93 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . 0.505 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 18.8 m -99.51 174.92 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 3.2 mt-30 -117.99 122.03 42.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 110.281 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 84' ' ' ASN . . . . . . . . . . . . . 41.8 t30 -111.38 -60.82 1.79 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.483 1.115 . . . . 0.0 109.305 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 27.4 t-20 43.76 29.12 0.27 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.145 . . . . 0.0 109.312 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 40.7 mmtt -100.02 -50.91 3.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.271 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . 0.69 ' CG1' ' CG2' ' A' ' 36' ' ' THR . 1.2 m -62.07 -86.26 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 88' ' ' ARG . . . . . 0.464 ' H ' ' CG2' ' A' ' 87' ' ' VAL . 0.1 OUTLIER -108.64 145.94 34.16 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 0.0 110.332 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . 0.427 ' HB3' ' CE2' ' A' ' 90' ' ' PHE . 16.4 mmt85 -42.89 117.47 1.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.139 . . . . 0.0 110.275 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 90' ' ' PHE . . . . . 0.427 ' CE2' ' HB3' ' A' ' 89' ' ' ARG . 10.4 m-85 69.89 77.6 0.2 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 110.982 179.939 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -134.23 129.85 36.3 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 109.345 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . 0.571 ' CZ ' ' HB3' ' A' ' 104' ' ' LEU . 1.4 p90 -124.74 146.98 48.91 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.56 1.162 . . . . 0.0 111.0 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 93' ' ' GLU . . . . . 0.505 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 3.3 tt0 -103.37 143.14 33.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.552 1.157 . . . . 0.0 110.289 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . 0.472 ' CD1' HD22 ' A' ' 119' ' ' LEU . 1.7 mm? -100.88 110.03 22.04 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 0.0 109.312 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 14.0 mmtt -81.64 120.09 24.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.12 . . . . 0.0 109.326 179.956 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 59.5 mmm -107.72 170.52 7.93 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 110.998 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -102.49 -12.93 17.45 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.118 . . . . 0.0 110.315 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -90.96 34.23 0.92 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 0.0 109.323 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 99' ' ' LYS . . . . . 0.461 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.1 OUTLIER 50.96 85.05 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 109.319 179.991 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 100' ' ' SER . . . . . 0.461 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 3.8 p 162.93 159.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 110.048 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 101' ' ' SER . . . . . 0.424 ' CB ' ' O ' ' A' ' 94' ' ' LEU . 0.5 OUTLIER -158.98 140.22 13.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.132 . . . . 0.0 109.997 -179.95 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 69.7 m-85 -97.6 152.56 18.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 110.965 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 103' ' ' LEU . . . . . 0.404 ' CD2' ' HE2' ' A' ' 29' ' ' MET . 0.4 OUTLIER -106.54 99.51 9.08 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.12 . . . . 0.0 109.273 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . 0.571 ' HB3' ' CZ ' ' A' ' 92' ' ' PHE . 4.7 mp -97.04 155.81 16.63 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.515 1.134 . . . . 0.0 109.244 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -163.56 131.21 3.52 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.457 1.098 . . . . 0.0 109.265 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 106' ' ' ALA . . . . . 0.454 ' CB ' ' HB3' ' A' ' 111' ' ' GLU . . . -102.52 176.36 5.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.51 1.131 . . . . 0.0 109.276 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 36.9 m-20 -85.71 -32.59 21.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.284 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 75.4 m -125.78 156.4 39.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.978 -179.944 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 109' ' ' GLU . . . . . 0.449 ' O ' ' N ' ' A' ' 113' ' ' GLU . 4.6 tt0 -50.54 -47.96 57.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 110.29 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.428 ' O ' ' HG2' ' A' ' 113' ' ' GLU . 2.3 p -52.46 -64.51 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.46 1.1 . . . . 0.0 109.281 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . 0.454 ' HB3' ' CB ' ' A' ' 106' ' ' ALA . 2.9 mt-10 -49.58 -24.39 2.13 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.427 1.079 . . . . 0.0 110.302 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 112' ' ' MET . . . . . 0.427 ' HB3' ' O ' ' A' ' 109' ' ' GLU . 3.5 ttp -86.52 -33.09 20.4 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.473 1.108 . . . . 0.0 110.986 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 113' ' ' GLU . . . . . 0.449 ' N ' ' O ' ' A' ' 109' ' ' GLU . 5.1 pt-20 -82.54 -38.12 24.21 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.129 . . . . 0.0 110.314 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -47.49 -59.69 3.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 110.252 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 115' ' ' TRP . . . . . 0.532 ' CZ3' HD11 ' A' ' 57' ' ' LEU . 88.9 m95 -58.3 -52.86 63.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.135 . . . . 0.0 108.01 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 116' ' ' ILE . . . . . 0.417 ' O ' ' ND2' ' A' ' 120' ' ' ASN . 10.8 mt -44.07 -27.4 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.129 . . . . 0.0 109.324 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 117' ' ' THR . . . . . 0.429 ' O ' ' HB2' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -90.2 -51.52 5.4 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.11 . . . . 0.0 110.363 179.982 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 118' ' ' ILE . . . . . 0.514 HG21 ' CD1' ' A' ' 119' ' ' LEU . 1.0 OUTLIER -54.85 -53.53 32.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 0.0 109.324 -179.977 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.514 ' CD1' HG21 ' A' ' 118' ' ' ILE . 7.4 mp -56.46 -57.33 12.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.4 1.063 . . . . 0.0 109.295 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 120' ' ' ASN . . . . . 0.455 ' O ' ' N ' ' A' ' 124' ' ' GLN . 20.7 m-20 -50.52 -47.83 57.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.265 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . 0.436 ' O ' ' N ' ' A' ' 125' ' ' LEU . 7.2 tptt -46.78 -69.8 0.12 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 0.0 109.309 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . 0.599 HG12 ' CD2' ' A' ' 55' ' ' TYR . 4.0 mp -49.86 -38.86 14.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 109.322 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 123' ' ' LEU . . . . . 0.498 ' CD2' ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -63.67 -30.53 71.62 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.537 1.148 . . . . 0.0 109.304 -179.967 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 124' ' ' GLN . . . . . 0.455 ' N ' ' O ' ' A' ' 120' ' ' ASN . 2.2 mm-40 -89.59 -29.46 18.85 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 110.316 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 125' ' ' LEU . . . . . 0.436 ' N ' ' O ' ' A' ' 121' ' ' LYS . 4.5 mt -79.59 -27.66 41.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 109.301 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 1.7 m-20 -66.4 -30.34 70.7 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.315 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.2 t80 -69.53 -38.57 77.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 111.013 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -80.53 -25.68 38.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.251 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -71.14 -34.8 71.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 109.328 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -61.23 -48.1 83.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 109.295 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 14.5 mmt -70.1 -19.93 63.22 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.14 . . . . 0.0 110.978 -179.96 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 14.9 mt-30 -80.62 -37.34 31.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.113 . . . . 0.0 110.285 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 133' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -79.41 -30.27 42.31 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 0.0 110.338 179.952 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 1.8 tttt -50.5 -50.15 53.59 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 109.293 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 1.1 mmt180 -100.58 52.37 0.87 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 110.286 -179.96 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 63.0 t30 -157.77 -57.99 0.08 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.142 . . . . 0.0 109.291 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -166.18 53.95 0.25 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.512 1.132 . . . . 0.0 111.002 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 6.5 t70 -175.23 172.05 2.82 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.529 0.782 . . . . 0.0 109.284 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -151.75 119.27 6.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 110.017 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -173.32 116.7 0.27 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.582 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -171.37 153.84 3.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.144 . . . . 0.0 110.3 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER 171.6 -45.77 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 109.26 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 22.6 m-20 56.61 173.62 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.306 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 144' ' ' GLU . . . . . 0.46 ' O ' ' CB ' ' A' ' 145' ' ' SER . 6.5 tt0 -97.46 -99.07 0.2 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.451 1.095 . . . . 0.0 110.29 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 145' ' ' SER . . . . . 0.46 ' CB ' ' O ' ' A' ' 144' ' ' GLU . 0.6 OUTLIER 162.11 -70.39 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.495 1.122 . . . . 0.0 110.032 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . 95.54 80.19 1.5 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.462 1.101 . . . . 0.0 110.977 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -171.13 0.9 Allowed 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.561 1.821 . . . . 0.0 110.997 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 57.83 163.6 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 110.017 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 169.49 79.58 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 110.016 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.942 0 O-C-N 124.475 1.109 . . . . 0.0 111.022 179.996 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.981 0 N-CA-C 110.976 -0.85 . . . . 0.0 110.976 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.7 t -172.43 158.32 4.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 0.773 . . . . 0.0 109.987 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 76.88 149.22 0.1 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.13 . . . . 0.0 109.98 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 162.25 158.72 9.75 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.477 1.11 . . . . 0.0 111.034 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.4 t -176.48 174.99 1.83 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 0.779 . . . . 0.0 110.012 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 24.0 p -172.26 168.54 5.61 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 110.027 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 173.41 -174.14 45.95 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.552 1.158 . . . . 0.0 110.999 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -169.7 158.95 7.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.558 0.799 . . . . 0.0 109.329 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -153.21 167.11 30.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.551 1.157 . . . . 0.0 109.299 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 30.6 t -87.55 51.24 2.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 110.039 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 30.1 mt -105.09 159.57 15.74 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.448 1.093 . . . . 0.0 109.315 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -171.72 -107.92 0.21 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.548 1.155 . . . . 0.0 110.987 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 76.95 -170.68 0.08 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 0.778 . . . . 0.0 110.026 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 8.2 pm0 -178.11 152.01 0.69 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 0.0 110.277 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 46.12 -170.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.267 179.958 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.01 115.29 2.91 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.504 1.128 . . . . 0.0 111.022 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -134.16 141.4 12.72 Favored Glycine 0 CA--C 1.53 1.03 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . 0.481 HD12 ' CD2' ' A' ' 125' ' ' LEU . 2.9 mt -117.96 -179.86 1.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.491 0.76 . . . . 0.0 109.269 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' THR . . . . . 0.462 ' O ' ' CB ' ' A' ' 20' ' ' LYS . 0.0 OUTLIER 169.5 171.96 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 110.391 179.985 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.486 ' NZ ' ' CE2' ' A' ' 115' ' ' TRP . 15.6 tttm 166.48 158.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . 0.412 ' N ' ' CG ' ' A' ' 20' ' ' LYS . 17.8 p-80 -141.29 169.2 18.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.601 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 146.68 163.91 10.72 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.487 1.117 . . . . 0.0 111.001 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 63.8 m95 -84.86 133.39 34.31 Favored 'General case' 0 C--N 1.324 -0.506 0 N-CA-C 107.964 -1.124 . . . . 0.0 107.964 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.566 HD21 ' CD1' ' A' ' 115' ' ' TRP . 7.5 tp -136.46 162.37 33.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.134 . . . . 0.0 109.262 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . 0.499 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 7.0 m-85 -112.33 121.11 43.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 110.989 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.421 ' HG3' ' CD2' ' A' ' 104' ' ' LEU . 0.5 OUTLIER -114.63 131.34 56.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.098 . . . . 0.0 109.32 179.978 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -150.69 -147.82 4.64 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.544 1.153 . . . . 0.0 110.997 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 47.2 t30 -140.75 146.41 37.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 0.787 . . . . 0.0 109.276 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.455 ' CE ' ' HB2' ' A' ' 86' ' ' LYS . 0.0 OUTLIER -84.32 147.59 27.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 110.985 -179.991 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . 0.473 ' N ' ' HG1' ' A' ' 36' ' ' THR . 0.7 OUTLIER -170.85 155.29 4.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 109.28 -179.969 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 2.2 t -48.97 -59.63 3.45 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.55 1.156 . . . . 0.0 110.032 179.95 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . 0.416 ' HB3' ' CG2' ' A' ' 35' ' ' VAL . . . -76.28 147.13 38.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.325 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.474 ' CD1' ' HA ' ' A' ' 87' ' ' VAL . 1.7 tp -74.45 -51.78 21.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 109.251 -179.935 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.417 ' N ' HG23 ' A' ' 33' ' ' ILE . 20.0 m -54.88 -21.32 11.1 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 110.008 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.455 ' HA ' ' CD ' ' A' ' 38' ' ' ARG . 38.0 t -94.2 -16.25 7.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.156 . . . . 0.0 109.285 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.473 ' HG1' ' N ' ' A' ' 30' ' ' ASN . 0.5 OUTLIER -85.26 -44.78 12.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 110.381 -179.963 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' MET . . . . . 0.5 ' O ' ' C ' ' A' ' 38' ' ' ARG . 4.6 mtm -78.56 3.72 15.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.149 . . . . 0.0 110.977 -179.943 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' ARG . . . . . 0.5 ' C ' ' O ' ' A' ' 37' ' ' MET . 0.0 OUTLIER -29.94 -41.9 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.137 . . . . 0.0 110.353 179.979 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' SER . . . . . 0.476 ' N ' ' O ' ' A' ' 37' ' ' MET . 0.6 OUTLIER -138.2 55.43 1.76 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 109.992 179.979 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.592 ' CZ ' HG11 ' A' ' 87' ' ' VAL . 0.2 OUTLIER -97.47 79.47 2.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 0.0 110.991 -179.998 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 14.0 mmtt -112.5 138.85 48.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 109.295 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . 0.499 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 23.7 ttp180 -78.53 115.31 18.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 110.259 -179.943 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . 0.459 ' N ' ' O ' ' A' ' 24' ' ' LEU . 0.0 OUTLIER -115.17 166.3 11.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 0.0 110.354 179.968 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' PHE . . . . . 0.523 ' CE1' ' HG2' ' A' ' 63' ' ' GLU . 31.1 t80 -88.73 95.09 10.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 110.977 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' PHE . . . . . 0.677 ' CD2' ' CD1' ' A' ' 57' ' ' LEU . 4.2 m-85 -73.84 100.0 3.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 110.986 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 1.7 t-160 -111.57 113.61 26.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.467 1.104 . . . . 0.0 109.59 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 50.2 tp -80.77 132.57 35.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 109.292 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' ILE . . . . . 0.44 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.2 OUTLIER -137.24 147.88 26.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.572 1.17 . . . . 0.0 109.254 -179.991 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . 0.525 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 41.4 tt0 -88.24 133.36 34.06 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.113 . . . . 0.0 110.265 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.504 ' O ' ' C ' ' A' ' 51' ' ' GLY . 1.3 mm? -54.53 -171.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.332 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . 0.504 ' C ' ' O ' ' A' ' 50' ' ' LEU . . . -28.82 -50.36 0.1 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.543 1.152 . . . . 0.0 111.03 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 15.7 m-20 173.27 73.12 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.473 0.749 . . . . 0.0 109.305 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 164.93 -85.82 0.1 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.505 1.128 . . . . 0.0 111.018 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' SER . . . . . 0.501 ' CB ' HD22 ' A' ' 50' ' ' LEU . 73.8 m -62.58 162.27 10.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 0.78 . . . . 0.0 110.005 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' TYR . . . . . 0.554 ' CD2' HG12 ' A' ' 122' ' ' ILE . 2.0 m-85 -118.68 171.39 8.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.093 . . . . 0.0 111.003 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 21.2 m-20 -165.54 124.79 1.71 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.299 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.677 ' CD1' ' CD2' ' A' ' 45' ' ' PHE . 1.5 tm? -91.34 101.91 14.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.108 . . . . 0.0 109.318 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 1.9 m-20 -100.28 135.67 41.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.566 1.166 . . . . 0.0 109.312 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 59' ' ' PHE . . . . . 0.554 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 13.7 p90 -106.05 128.3 53.76 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.096 . . . . 0.0 110.993 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 60' ' ' TYR . . . . . . . . . . . . . 58.8 m-85 -105.85 139.55 40.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 111.006 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -45.96 -31.28 2.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.293 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -142.52 172.11 13.14 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 63' ' ' GLU . . . . . 0.523 ' HG2' ' CE1' ' A' ' 44' ' ' PHE . 6.8 mt-10 -53.76 -61.25 2.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 110.274 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.421 ' C ' ' O ' ' A' ' 63' ' ' GLU . 42.8 mttt -39.08 102.85 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.284 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.442 ' CG2' ' O ' ' A' ' 63' ' ' GLU . 0.5 OUTLIER -95.65 -143.35 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.541 1.151 . . . . 0.0 109.277 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 66' ' ' SER . . . . . 0.41 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.5 t 78.63 -54.46 0.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 109.991 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 39.9 mttt -60.66 -172.95 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 -179.958 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 11.6 mt-10 -72.89 128.24 88.36 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 110.317 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 164.0 34.06 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.512 1.796 . . . . 0.0 110.973 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . 0.403 ' HB2' ' CE1' ' A' ' 59' ' ' PHE . 1.7 mmtt -81.28 -20.34 41.09 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.554 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . 175.36 160.67 23.54 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.529 1.143 . . . . 0.0 110.969 -179.96 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.9 p -133.3 141.44 47.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 0.739 . . . . 0.0 110.034 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . 0.471 ' CG2' HD21 ' A' ' 75' ' ' LEU . 23.3 mt -96.96 114.17 33.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 109.304 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 13.0 m-85 -72.62 75.05 1.09 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.552 1.158 . . . . 0.0 110.988 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 75' ' ' LEU . . . . . 0.471 HD21 ' CG2' ' A' ' 73' ' ' ILE . 7.2 mt -48.2 -26.48 1.95 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.546 1.154 . . . . 0.0 109.253 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 11.5 t0 -59.75 -34.39 72.91 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.567 1.167 . . . . 0.0 109.304 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 77' ' ' SER . . . . . 0.413 ' O ' ' C ' ' A' ' 78' ' ' CYS . 4.6 m -92.12 -35.74 13.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 0.0 110.027 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . 0.503 ' HB3' ' CD1' ' A' ' 123' ' ' LEU . 8.3 t -40.79 133.3 2.1 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 0.0 108.284 179.949 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 2.1 mtt -87.6 -41.6 13.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.441 1.088 . . . . 0.0 111.032 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 172.42 168.09 33.34 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.557 1.161 . . . . 0.0 111.003 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 5.8 t -102.19 128.5 54.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.479 0.752 . . . . 0.0 109.259 -179.942 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . 0.481 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 34.8 m -106.48 165.22 4.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.135 . . . . 0.0 109.266 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 57.9 mt-30 -99.83 143.63 29.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 110.33 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 84' ' ' ASN . . . . . 0.412 ' N ' ' O ' ' A' ' 91' ' ' ALA . 10.8 t30 -146.46 131.76 18.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.11 . . . . 0.0 109.287 -179.95 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 2.6 t30 -129.38 26.14 5.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.109 . . . . 0.0 109.259 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 86' ' ' LYS . . . . . 0.455 ' HB2' ' CE ' ' A' ' 29' ' ' MET . 0.3 OUTLIER -87.61 -73.74 0.47 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.11 . . . . 0.0 109.319 179.96 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . 0.592 HG11 ' CZ ' ' A' ' 40' ' ' PHE . 66.4 t -40.21 -80.36 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -136.34 179.18 6.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 110.314 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 8.1 mtt-85 -67.08 137.88 56.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 110.255 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 90' ' ' PHE . . . . . 0.544 ' CE1' ' HB3' ' A' ' 109' ' ' GLU . 24.1 m-85 58.74 81.61 0.16 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 111.003 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 91' ' ' ALA . . . . . 0.412 ' O ' ' N ' ' A' ' 84' ' ' ASN . . . -141.13 140.1 34.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.3 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . 0.584 ' N ' ' CD1' ' A' ' 92' ' ' PHE . 0.6 OUTLIER -139.72 142.52 36.85 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.134 . . . . 0.0 111.015 179.974 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 93' ' ' GLU . . . . . 0.481 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 5.2 tt0 -102.82 147.49 26.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 110.275 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . 0.459 ' CD2' ' N ' ' A' ' 94' ' ' LEU . 1.4 mm? -104.63 102.49 12.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 109.308 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.422 ' CG ' HG12 ' A' ' 82' ' ' VAL . 11.6 mmtt -70.46 99.47 1.61 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 109.281 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 96' ' ' MET . . . . . 0.426 ' HE1' ' N ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -87.19 165.69 15.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 111.045 179.926 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -100.46 -13.2 18.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 0.0 110.262 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 3.1 t0 -86.93 45.39 1.26 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.279 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 99' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 43.61 77.34 0.07 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.448 1.093 . . . . 0.0 109.287 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 100' ' ' SER . . . . . 0.4 ' O ' ' HB2' ' A' ' 96' ' ' MET . 2.3 m 170.04 175.31 0.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.976 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -164.97 134.46 3.6 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 0.0 109.999 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . 0.402 ' CE2' HG12 ' A' ' 73' ' ' ILE . 23.3 m-85 -97.27 128.77 44.42 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 110.986 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 103' ' ' LEU . . . . . 0.43 HD22 ' CG2' ' A' ' 87' ' ' VAL . 23.4 tp -95.44 101.05 12.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.303 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . 0.448 ' HG ' ' CD2' ' A' ' 94' ' ' LEU . 32.6 mt -91.76 157.19 17.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -163.2 123.06 2.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.105 . . . . 0.0 109.311 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 106' ' ' ALA . . . . . 0.443 ' CB ' ' HB3' ' A' ' 111' ' ' GLU . . . -100.95 179.72 4.3 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.509 1.13 . . . . 0.0 109.323 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -88.43 -37.8 15.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 109.259 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 53.5 m -120.02 153.55 35.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.554 1.159 . . . . 0.0 110.0 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 109' ' ' GLU . . . . . 0.544 ' HB3' ' CE1' ' A' ' 90' ' ' PHE . 14.3 pt-20 -48.15 -46.66 34.75 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 110.34 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.434 ' CG1' ' H ' ' A' ' 111' ' ' GLU . 2.4 p -52.83 -66.46 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 109.292 179.962 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . 0.443 ' HB3' ' CB ' ' A' ' 106' ' ' ALA . 3.3 mt-10 -47.56 -23.58 0.68 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 110.319 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 112' ' ' MET . . . . . 0.42 ' HB3' ' O ' ' A' ' 109' ' ' GLU . 0.4 OUTLIER -88.9 -32.62 17.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 110.997 179.98 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 113' ' ' GLU . . . . . 0.47 ' N ' ' O ' ' A' ' 109' ' ' GLU . 7.0 pt-20 -81.09 -44.13 18.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 110.297 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 114' ' ' GLU . . . . . 0.461 ' N ' ' CG ' ' A' ' 113' ' ' GLU . 2.6 mt-10 -44.98 -64.34 0.73 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.561 1.163 . . . . 0.0 110.339 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 115' ' ' TRP . . . . . 0.566 ' CD1' HD21 ' A' ' 24' ' ' LEU . 63.9 m95 -51.89 -55.39 20.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 107.988 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 116' ' ' ILE . . . . . 0.455 ' O ' ' ND2' ' A' ' 120' ' ' ASN . 21.5 mt -44.59 -27.49 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 0.0 109.242 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 117' ' ' THR . . . . . 0.415 ' O ' ' HB2' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -90.29 -43.98 10.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.11 . . . . 0.0 110.397 -179.981 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 118' ' ' ILE . . . . . 0.473 ' CG2' ' N ' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -59.18 -62.41 1.04 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.506 1.129 . . . . 0.0 109.33 179.991 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.473 ' N ' ' CG2' ' A' ' 118' ' ' ILE . 77.8 mt -51.58 -52.95 43.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.452 1.095 . . . . 0.0 109.305 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 120' ' ' ASN . . . . . 0.455 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 20.8 m-20 -51.25 -50.92 58.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 109.332 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . 0.465 ' HB3' ' CD1' ' A' ' 18' ' ' ILE . 6.1 mptt -45.89 -64.55 0.71 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . 0.554 HG12 ' CD2' ' A' ' 55' ' ' TYR . 4.2 mp -55.43 -36.84 42.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.455 1.097 . . . . 0.0 109.25 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 123' ' ' LEU . . . . . 0.503 ' CD1' ' HB3' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -59.97 -60.1 4.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 109.288 -179.932 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 7.0 mt-30 -62.29 -43.93 97.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.449 1.093 . . . . 0.0 110.295 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 125' ' ' LEU . . . . . 0.481 ' CD2' HD12 ' A' ' 18' ' ' ILE . 6.0 mp -62.32 -34.06 75.89 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.536 1.147 . . . . 0.0 109.323 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 126' ' ' ASN . . . . . 0.425 ' ND2' HG23 ' A' ' 122' ' ' ILE . 2.5 m-20 -60.73 -33.2 72.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.535 1.147 . . . . 0.0 109.365 179.949 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -69.11 -39.41 78.96 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.472 1.107 . . . . 0.0 110.965 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -79.47 -24.77 42.15 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.511 1.132 . . . . 0.0 110.294 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -69.54 -37.4 77.07 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.55 1.156 . . . . 0.0 109.316 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -58.41 -60.47 3.73 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 0.0 109.265 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 15.9 mmt -54.66 -37.63 65.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.439 1.087 . . . . 0.0 110.945 -179.958 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 1.1 mm-40 -69.81 -33.34 72.21 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.498 1.124 . . . . 0.0 110.283 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 133' ' ' GLU . . . . . 0.458 ' O ' ' N ' ' A' ' 135' ' ' ARG . 0.5 OUTLIER -77.78 -53.73 7.17 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 110.291 -179.978 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 68.68 -59.99 0.45 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.529 1.143 . . . . 0.0 109.354 -179.952 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 135' ' ' ARG . . . . . 0.458 ' N ' ' O ' ' A' ' 133' ' ' GLU . 0.6 OUTLIER -98.17 56.49 1.2 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 110.317 179.984 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 2.5 t-20 -165.65 -45.25 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.559 1.162 . . . . 0.0 109.271 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -119.78 -126.86 3.49 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.483 1.114 . . . . 0.0 111.007 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -42.36 162.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 0.768 . . . . 0.0 109.27 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 8.7 t -120.28 87.41 2.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 109.988 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 2.3 m80 -128.38 -174.73 3.31 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 109.588 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -115.84 79.31 1.28 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.472 1.107 . . . . 0.0 110.299 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -160.04 123.81 3.65 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.325 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 4.8 p-10 178.52 150.62 0.26 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 109.297 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -168.58 101.01 0.41 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 0.0 110.32 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 2.7 m 77.55 -160.94 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 110.022 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . 43.57 -144.89 1.49 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.497 1.123 . . . . 0.0 111.011 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 120.89 6.24 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.474 1.776 . . . . 0.0 110.988 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 54.7 p -167.79 134.8 2.19 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 110.01 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 13.5 t 58.25 82.28 0.14 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 1.146 . . . . 0.0 110.038 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.974 0 O-C-N 124.454 1.096 . . . . 0.0 110.994 -179.981 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.032 0 N-CA-C 111.014 -0.835 . . . . 0.0 111.014 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 7.1 t 68.64 128.69 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 0.781 . . . . 0.0 110.029 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER 172.11 157.5 0.09 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.533 1.146 . . . . 0.0 109.977 179.953 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 107.65 111.61 3.55 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.443 1.089 . . . . 0.0 111.009 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 19.2 t -174.18 84.46 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 0.743 . . . . 0.0 110.019 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 34.2 t -178.06 107.37 0.05 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 110.051 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -157.57 77.57 0.19 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.525 1.141 . . . . 0.0 110.98 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -174.84 108.51 0.11 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 0.779 . . . . 0.0 109.31 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . 179.96 169.34 1.23 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.111 . . . . 0.0 109.296 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 3.2 t 67.69 128.38 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.474 1.109 . . . . 0.0 109.976 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -144.66 155.89 43.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.295 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 158.19 -172.61 35.28 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.544 1.152 . . . . 0.0 110.995 179.94 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 90.6 p -122.71 88.49 2.94 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 0.758 . . . . 0.0 109.989 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 14.9 pt20 -173.29 145.42 1.29 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 110.312 179.949 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.8 mmmt -117.63 86.82 2.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 109.332 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 74.5 -70.33 1.66 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.485 1.116 . . . . 0.0 110.979 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 78.1 161.39 17.15 Favored Glycine 0 CA--C 1.53 0.991 0 N-CA-C 111.008 -0.837 . . . . 0.0 111.008 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . 0.491 ' O ' ' CB ' ' A' ' 19' ' ' THR . 1.2 mt -111.04 -169.03 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.5 0.765 . . . . 0.0 109.273 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' THR . . . . . 0.491 ' CB ' ' O ' ' A' ' 18' ' ' ILE . 0.0 OUTLIER 167.45 171.29 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.534 1.147 . . . . 0.0 110.368 179.961 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.552 ' HG2' ' CZ2' ' A' ' 115' ' ' TRP . 0.0 OUTLIER -179.55 145.51 0.24 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 109.297 179.964 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . 0.416 ' N ' ' HG3' ' A' ' 20' ' ' LYS . 18.5 p-80 -153.82 128.89 9.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 109.578 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -175.54 162.91 32.47 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.543 1.152 . . . . 0.0 110.985 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' TRP . . . . . 0.411 ' CE3' ' HG2' ' A' ' 42' ' ' ARG . 81.7 m95 -73.48 119.44 17.71 Favored 'General case' 0 C--N 1.325 -0.465 0 N-CA-C 108.048 -1.093 . . . . 0.0 108.048 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.581 HD23 ' CD1' ' A' ' 115' ' ' TRP . 3.1 tp -122.55 172.5 8.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.279 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . 0.447 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 55.2 m-85 -122.8 104.17 9.11 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 110.985 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 18.4 ttpp -75.34 156.05 35.91 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . 0.415 ' N ' ' O ' ' A' ' 103' ' ' LEU . . . -125.49 -130.72 3.5 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.484 1.115 . . . . 0.0 111.005 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -168.5 -42.39 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 0.759 . . . . 0.0 109.3 -179.947 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.417 ' HE2' ' CD1' ' A' ' 103' ' ' LEU . 0.0 OUTLIER 66.18 116.0 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 111.016 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . 0.456 ' HB2' ' CG2' ' A' ' 35' ' ' VAL . 18.3 m-80 -149.15 173.23 13.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.298 -179.951 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -42.37 -79.03 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.125 . . . . 0.0 109.999 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . 0.498 ' CB ' HG12 ' A' ' 35' ' ' VAL . . . -53.36 171.26 0.08 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.455 1.097 . . . . 0.0 109.305 179.951 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.478 ' CG2' ' N ' ' A' ' 34' ' ' SER . 1.2 tp -89.22 -53.63 9.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 109.285 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.478 ' N ' ' CG2' ' A' ' 33' ' ' ILE . 0.4 OUTLIER -48.33 -24.86 1.35 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.527 1.142 . . . . 0.0 109.995 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.498 HG12 ' CB ' ' A' ' 32' ' ' ALA . 7.9 p -87.79 -38.39 11.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.527 ' CG2' ' CG1' ' A' ' 87' ' ' VAL . 0.5 OUTLIER -52.46 -42.37 64.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.524 1.14 . . . . 0.0 110.378 -179.969 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 4.2 mtt -78.23 -39.14 41.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 111.008 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' ARG . . . . . 0.475 ' CG ' ' O ' ' A' ' 35' ' ' VAL . 6.0 mmt180 41.38 61.39 1.82 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.305 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' SER . . . . . 0.424 ' C ' ' O ' ' A' ' 38' ' ' ARG . 5.4 m 37.56 75.38 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 109.991 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.41 ' C ' ' O ' ' A' ' 39' ' ' SER . 13.1 m-85 -37.13 110.84 0.13 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 110.97 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -94.2 132.97 38.2 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.119 . . . . 0.0 109.323 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . 0.447 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 0.0 OUTLIER -82.94 122.72 28.64 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.107 . . . . 0.0 110.274 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -133.4 164.04 28.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 110.295 179.942 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' PHE . . . . . 0.557 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 58.8 t80 -97.23 101.36 12.9 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.526 1.141 . . . . 0.0 111.019 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' PHE . . . . . 0.47 ' CD1' ' HB3' ' A' ' 24' ' ' LEU . 29.4 m-85 -84.2 111.82 19.71 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.132 . . . . 0.0 111.016 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 3.2 t-160 -109.3 129.24 55.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.139 . . . . 0.0 109.584 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . 0.424 ' CD2' ' HA ' ' A' ' 19' ' ' THR . 41.4 tp -98.02 134.45 41.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.447 1.092 . . . . 0.0 109.295 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' ILE . . . . . 0.407 HG22 ' ND2' ' A' ' 58' ' ' ASN . 0.0 OUTLIER -137.23 143.53 34.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.367 179.949 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . 0.585 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 42.0 tt0 -93.18 111.44 23.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.45 1.094 . . . . 0.0 110.297 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -47.61 166.04 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.272 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -83.01 67.08 3.82 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.466 1.104 . . . . 0.0 110.996 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 41.0 t0 -175.38 -42.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 0.763 . . . . 0.0 109.299 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 153.89 -34.65 0.73 Allowed Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.467 1.104 . . . . 0.0 111.026 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 6.6 t -64.76 148.86 50.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.451 0.736 . . . . 0.0 110.074 179.945 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' TYR . . . . . 0.585 ' CE1' ' HB2' ' A' ' 49' ' ' GLN . 3.1 m-85 -109.73 159.05 17.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.149 . . . . 0.0 110.992 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 7.3 m-20 -146.1 131.21 18.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 109.323 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.576 HD11 ' CZ3' ' A' ' 115' ' ' TRP . 26.6 tp -91.72 101.67 14.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . 0.407 ' ND2' HG22 ' A' ' 48' ' ' ILE . 1.4 m-20 -105.15 122.46 45.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.325 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 59' ' ' PHE . . . . . 0.534 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 19.0 p90 -107.04 136.58 46.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 110.985 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 60' ' ' TYR . . . . . 0.559 ' CE2' ' HB ' ' A' ' 65' ' ' ILE . 8.7 m-85 -113.57 158.64 20.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 111.023 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 1.2 ttmt -55.57 -36.18 66.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.339 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -135.75 -178.65 5.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 179.959 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 63' ' ' GLU . . . . . 0.557 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 33.0 mt-10 -66.28 -42.95 87.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 110.359 179.91 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 51.6 mttt -60.09 98.31 0.06 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.441 1.088 . . . . 0.0 109.345 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.559 ' HB ' ' CE2' ' A' ' 60' ' ' TYR . 0.4 OUTLIER -89.81 -142.5 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 -179.97 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 66' ' ' SER . . . . . 0.497 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.4 t 85.3 -46.61 0.07 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 109.998 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 28.4 mttt -73.51 -171.15 0.94 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.305 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -69.88 127.11 92.69 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 110.255 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 174.54 12.61 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.487 1.782 . . . . 0.0 111.03 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . 0.522 ' HB2' ' CD2' ' A' ' 59' ' ' PHE . 0.1 OUTLIER -90.04 -25.68 20.68 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.48 1.113 . . . . 0.0 109.272 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.534 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . 175.54 162.13 26.17 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.525 1.14 . . . . 0.0 110.974 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -137.63 123.85 20.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 0.758 . . . . 0.0 110.029 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . 0.577 HG12 ' CD2' ' A' ' 102' ' ' TYR . 3.4 mt -80.34 126.04 39.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 0.0 109.327 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 3.5 m-30 -75.79 77.45 2.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 111.03 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 75' ' ' LEU . . . . . 0.412 ' CD2' HG22 ' A' ' 73' ' ' ILE . 7.8 mt -53.04 -21.88 5.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 0.0 109.268 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 13.6 t70 -68.46 -22.81 64.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.268 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 67.9 m -107.77 -19.5 13.51 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.138 . . . . 0.0 109.999 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . 0.482 ' SG ' ' CD2' ' A' ' 123' ' ' LEU . 42.2 t -50.86 121.46 5.99 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 108.323 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 79' ' ' MET . . . . . 0.412 ' N ' ' O ' ' A' ' 95' ' ' LYS . 2.1 mtt -80.0 -28.52 39.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.149 . . . . 0.0 111.024 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 153.11 156.34 7.54 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.492 1.12 . . . . 0.0 111.007 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 40.4 t -87.11 139.95 16.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.44 0.729 . . . . 0.0 109.322 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . 0.505 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 17.6 m -112.85 170.09 4.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 109.349 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 34.7 mt-30 -104.98 137.0 43.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 0.0 110.29 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 84' ' ' ASN . . . . . . . . . . . . . 3.3 t30 -150.05 85.65 1.41 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.528 1.142 . . . . 0.0 109.294 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 8.2 p30 -94.83 26.75 3.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.319 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 5.7 mmmt -89.3 -53.95 4.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.113 . . . . 0.0 109.301 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . 0.527 ' CG1' ' CG2' ' A' ' 36' ' ' THR . 16.5 m -72.03 -54.64 16.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.546 1.154 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 88' ' ' ARG . . . . . 0.471 ' N ' ' CG2' ' A' ' 87' ' ' VAL . 5.9 ttm180 -132.17 129.69 40.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.438 1.086 . . . . 0.0 110.319 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . 0.455 ' C ' ' O ' ' A' ' 88' ' ' ARG . 0.1 OUTLIER -34.11 -37.59 0.05 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.1 . . . . 0.0 110.289 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 90' ' ' PHE . . . . . 0.439 ' N ' ' O ' ' A' ' 88' ' ' ARG . 13.9 m-85 -124.24 64.17 1.08 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 110.983 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 91' ' ' ALA . . . . . 0.464 ' CB ' ' HB3' ' A' ' 88' ' ' ARG . . . -118.1 128.66 54.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.342 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . 0.546 ' CZ ' ' HB3' ' A' ' 104' ' ' LEU . 1.4 p90 -128.57 141.3 51.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 110.974 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 93' ' ' GLU . . . . . 0.505 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 4.6 tt0 -99.35 142.14 31.22 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.513 1.133 . . . . 0.0 110.311 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . 0.483 ' CD1' HD21 ' A' ' 119' ' ' LEU . 1.8 mm? -100.33 110.75 22.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.516 1.135 . . . . 0.0 109.255 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.412 ' O ' ' N ' ' A' ' 79' ' ' MET . 9.2 mmtt -81.84 120.87 25.73 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 109.314 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 31.2 mmm -111.73 166.99 10.7 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 1.153 . . . . 0.0 110.996 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -93.9 -15.21 25.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 110.321 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 99' ' ' LYS . 1.0 OUTLIER -86.47 42.96 1.03 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 109.303 179.976 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 99' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 98' ' ' ASP . 6.6 mttt 39.49 61.88 1.29 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.279 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 100' ' ' SER . . . . . . . . . . . . . 1.5 m -167.74 163.56 14.25 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 110.018 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 101' ' ' SER . . . . . 0.43 ' CB ' ' O ' ' A' ' 94' ' ' LEU . 0.3 OUTLIER -163.3 143.78 9.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.474 1.109 . . . . 0.0 109.998 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . 0.577 ' CD2' HG12 ' A' ' 73' ' ' ILE . 57.8 m-85 -103.82 154.76 19.23 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.529 1.143 . . . . 0.0 110.968 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 103' ' ' LEU . . . . . 0.417 ' CD1' ' HE2' ' A' ' 29' ' ' MET . 25.9 tp -110.93 94.8 5.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.131 . . . . 0.0 109.329 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . 0.546 ' HB3' ' CZ ' ' A' ' 92' ' ' PHE . 5.9 mp -93.62 157.84 15.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.105 . . . . 0.0 109.309 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -160.82 132.56 5.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.53 1.144 . . . . 0.0 109.301 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 106' ' ' ALA . . . . . . . . . . . . . . . -105.13 177.71 4.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 0.0 109.329 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 57.6 t0 -90.37 -41.46 11.48 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 109.272 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 20.1 m -115.9 142.62 46.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.996 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 109' ' ' GLU . . . . . 0.444 ' O ' ' HB3' ' A' ' 112' ' ' MET . 1.3 pm0 -39.83 -50.43 2.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.457 1.098 . . . . 0.0 110.325 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.468 ' O ' ' N ' ' A' ' 113' ' ' GLU . 0.7 OUTLIER -50.57 -66.64 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.517 1.135 . . . . 0.0 109.318 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -44.91 -29.58 0.84 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.275 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 112' ' ' MET . . . . . 0.444 ' HB3' ' O ' ' A' ' 109' ' ' GLU . 2.5 ttp -82.72 -33.37 27.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 0.0 110.965 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 113' ' ' GLU . . . . . 0.468 ' N ' ' O ' ' A' ' 110' ' ' VAL . 8.0 pt-20 -81.2 -37.64 28.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.496 1.123 . . . . 0.0 110.3 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -47.94 -47.6 32.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 110.337 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 115' ' ' TRP . . . . . 0.581 ' CD1' HD23 ' A' ' 24' ' ' LEU . 90.0 m95 -71.11 -56.8 5.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 108.037 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 116' ' ' ILE . . . . . 0.445 ' O ' ' ND2' ' A' ' 120' ' ' ASN . 19.2 mt -40.49 -30.35 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.315 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 117' ' ' THR . . . . . 0.431 ' N ' ' C ' ' A' ' 115' ' ' TRP . 0.9 OUTLIER -88.71 -53.28 4.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 0.0 110.371 -179.996 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 118' ' ' ILE . . . . . 0.517 HG21 ' CD1' ' A' ' 119' ' ' LEU . 1.0 OUTLIER -51.97 -53.76 16.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.542 1.151 . . . . 0.0 109.317 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.517 ' CD1' HG21 ' A' ' 118' ' ' ILE . 7.7 mp -53.2 -58.49 6.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 109.284 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 120' ' ' ASN . . . . . 0.445 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 34.9 m-20 -54.24 -38.96 66.33 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.345 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . 0.423 ' HB2' ' O ' ' A' ' 117' ' ' THR . 9.4 tptt -53.46 -55.03 28.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.133 . . . . 0.0 109.286 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . 0.479 ' CG2' ' HB2' ' A' ' 55' ' ' TYR . 3.6 mp -64.18 -36.05 75.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 109.296 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 123' ' ' LEU . . . . . 0.492 ' HA ' ' ND2' ' A' ' 126' ' ' ASN . 0.0 OUTLIER -70.86 -18.75 62.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.324 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 124' ' ' GLN . . . . . 0.443 ' N ' ' O ' ' A' ' 120' ' ' ASN . 44.6 mt-30 -93.75 -26.18 17.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 110.317 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 125' ' ' LEU . . . . . 0.486 ' CD2' HD12 ' A' ' 18' ' ' ILE . 0.7 OUTLIER -92.21 -47.12 7.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.113 . . . . 0.0 109.257 -179.948 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 126' ' ' ASN . . . . . 0.495 ' OD1' ' N ' ' A' ' 127' ' ' PHE . 40.3 p-10 -49.26 -33.96 14.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 127' ' ' PHE . . . . . 0.495 ' N ' ' OD1' ' A' ' 126' ' ' ASN . 1.9 t80 -66.19 -42.11 89.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.127 . . . . 0.0 110.999 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 -79.96 -26.75 39.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.102 . . . . 0.0 110.315 -180.0 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -68.92 -25.44 64.58 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.553 1.158 . . . . 0.0 109.313 179.957 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -75.42 -47.77 25.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 109.328 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 23.7 mmt -66.38 -29.15 69.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.431 1.082 . . . . 0.0 111.037 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 132' ' ' GLN . . . . . 0.486 ' CG ' ' N ' ' A' ' 133' ' ' GLU . 1.6 pt20 -74.36 -46.19 42.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 110.258 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 133' ' ' GLU . . . . . 0.486 ' N ' ' CG ' ' A' ' 132' ' ' GLN . 1.1 mm-40 -66.28 -31.5 72.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 110.351 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 1.5 ttpm? -47.15 -49.43 22.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.143 . . . . 0.0 109.304 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -81.33 51.46 1.63 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.453 1.096 . . . . 0.0 110.298 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 10.7 t30 178.24 91.46 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.499 1.124 . . . . 0.0 109.295 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . 103.23 149.56 21.21 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.546 1.154 . . . . 0.0 110.958 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 54.7 m-20 -78.63 171.66 14.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 0.739 . . . . 0.0 109.322 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 68.3 m 63.96 126.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.115 . . . . 0.0 109.959 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 2.6 p-80 -165.64 149.6 8.22 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.62 179.961 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -146.49 134.94 21.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 110.3 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 3.1 t70 179.92 168.74 1.24 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.123 . . . . 0.0 109.268 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -154.51 169.18 24.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.14 . . . . 0.0 109.318 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 42.1 tt0 -124.7 126.45 45.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.551 1.157 . . . . 0.0 110.309 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -89.6 174.31 7.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.11 . . . . 0.0 110.027 179.959 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -137.88 119.84 1.91 Allowed Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.539 1.149 . . . . 0.0 111.035 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 -177.76 3.69 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.478 1.778 . . . . 0.0 111.006 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 77.5 p -123.92 168.47 12.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.965 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -165.81 105.94 0.71 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 0.0 110.027 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.014 0 O-C-N 124.505 1.128 . . . . 0.0 111.01 179.978 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.997 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 92.3 p 55.86 166.02 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 0.756 . . . . 0.0 109.98 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 13.2 m -168.07 132.57 1.73 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.952 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -76.84 162.96 52.2 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.532 1.145 . . . . 0.0 111.0 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.4 m -175.75 170.77 2.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 0.753 . . . . 0.0 110.014 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 5.1 t -165.61 130.09 2.36 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 0.0 110.024 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 159.64 -134.3 3.66 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.492 1.12 . . . . 0.0 110.971 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -171.01 178.78 3.29 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 0.748 . . . . 0.0 109.293 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -171.84 170.32 5.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 109.322 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' SER . . . . . 0.415 ' CB ' ' OE2' ' A' ' 133' ' ' GLU . 1.2 m -170.85 73.89 0.06 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.111 . . . . 0.0 110.031 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 10.6 mt -100.16 154.49 18.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.265 -179.957 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 138.81 77.47 0.06 OUTLIER Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.492 1.12 . . . . 0.0 111.018 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 20.6 p 47.74 88.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.457 0.74 . . . . 0.0 110.014 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.8 mp0 -87.41 154.76 20.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.55 1.156 . . . . 0.0 110.294 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 10.9 ttpt -97.0 117.02 30.23 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.268 -179.961 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -158.69 -118.44 0.53 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.469 1.106 . . . . 0.0 110.994 -179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 101.22 45.12 1.91 Allowed Glycine 0 CA--C 1.531 1.041 0 N-CA-C 110.966 -0.854 . . . . 0.0 110.966 179.95 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . 0.451 ' N ' ' OH ' ' A' ' 55' ' ' TYR . 1.1 mt -111.71 -169.44 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.575 0.809 . . . . 0.0 109.263 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' THR . . . . . 0.45 ' CB ' ' O ' ' A' ' 18' ' ' ILE . 0.0 OUTLIER 169.92 170.87 0.06 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.502 1.126 . . . . 0.0 110.392 -179.979 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.558 ' HG2' ' CZ2' ' A' ' 115' ' ' TRP . 0.0 OUTLIER -179.25 142.78 0.19 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.322 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . 0.435 ' N ' ' HG3' ' A' ' 20' ' ' LYS . 46.1 p-80 -143.24 140.62 30.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.607 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 162.3 167.12 22.26 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.513 1.133 . . . . 0.0 111.031 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 71.3 m95 -82.41 155.14 24.83 Favored 'General case' 0 C--N 1.324 -0.507 0 N-CA-C 108.005 -1.109 . . . . 0.0 108.005 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.426 ' CD2' ' O ' ' A' ' 105' ' ' ALA . 8.8 mt -147.22 -176.71 5.33 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.572 1.17 . . . . 0.0 109.3 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . 0.468 ' CE1' ' HB2' ' A' ' 42' ' ' ARG . 29.0 m-85 -129.72 84.79 2.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.102 . . . . 0.0 110.941 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.427 ' HG2' ' N ' ' A' ' 27' ' ' GLY . 0.9 OUTLIER -82.81 142.31 31.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.276 179.993 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . 0.427 ' N ' ' HG2' ' A' ' 26' ' ' LYS . . . -143.36 -155.65 6.51 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.466 1.103 . . . . 0.0 111.053 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . 0.404 ' O ' ' O ' ' A' ' 36' ' ' THR . 10.5 t30 -132.09 112.6 12.48 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.528 0.781 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.403 ' SD ' ' CD ' ' A' ' 93' ' ' GLU . 0.0 OUTLIER -81.88 125.51 30.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 111.006 179.944 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . 0.492 ' HB3' ' CG1' ' A' ' 35' ' ' VAL . 0.7 OUTLIER -133.58 179.79 6.0 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.322 179.969 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 5.5 m -46.45 -82.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 110.018 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . 0.471 ' CB ' HG13 ' A' ' 35' ' ' VAL . . . -50.61 178.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.087 . . . . 0.0 109.304 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.433 ' CG2' ' N ' ' A' ' 34' ' ' SER . 3.0 tp -93.72 -50.74 11.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.471 1.107 . . . . 0.0 109.311 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.433 ' N ' ' CG2' ' A' ' 33' ' ' ILE . 58.9 m -54.99 -19.1 6.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.028 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.492 ' CG1' ' HB3' ' A' ' 30' ' ' ASN . 10.8 p -93.84 -18.1 7.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.438 1.086 . . . . 0.0 109.295 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.585 ' CG2' ' CG1' ' A' ' 87' ' ' VAL . 0.5 OUTLIER -75.64 -50.97 13.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 0.0 110.369 -179.962 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' MET . . . . . 0.423 ' N ' HG21 ' A' ' 36' ' ' THR . 5.8 mtt -60.53 -39.96 89.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 111.027 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' ARG . . . . . . . . . . . . . 3.7 mmm180 39.37 41.2 0.65 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 110.303 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' SER . . . . . 0.415 ' O ' ' C ' ' A' ' 40' ' ' PHE . 1.6 m 55.28 75.56 0.31 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.138 . . . . 0.0 110.02 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.415 ' C ' ' O ' ' A' ' 39' ' ' SER . 2.2 m-30 -35.92 114.57 0.28 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 0.0 111.011 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 1.9 tmtt? -92.86 130.14 38.55 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.508 1.13 . . . . 0.0 109.241 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . 0.468 ' HB2' ' CE1' ' A' ' 25' ' ' TYR . 6.8 ttt180 -84.93 125.8 32.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.573 1.17 . . . . 0.0 110.282 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 2.5 mtm-85 -149.36 153.4 37.36 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 0.0 110.29 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' PHE . . . . . . . . . . . . . 32.2 t80 -78.99 139.63 38.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 110.96 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' PHE . . . . . . . . . . . . . 11.6 m-85 -128.36 111.47 13.37 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 110.964 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.45 ' CD2' ' O ' ' A' ' 47' ' ' LEU . 1.6 t-160 -110.25 130.35 55.56 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.43 1.082 . . . . 0.0 109.557 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . 0.45 ' O ' ' CD2' ' A' ' 46' ' ' HIS . 57.3 tp -87.92 130.47 34.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 0.0 109.303 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' ILE . . . . . 0.441 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -136.25 144.62 32.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 -179.972 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . 0.574 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 25.1 tt0 -91.84 118.18 30.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 0.0 110.284 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -50.83 166.42 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 0.0 109.306 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -80.03 53.19 4.35 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.501 1.126 . . . . 0.0 110.994 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 28.0 m-20 -155.9 -57.16 0.09 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 0.755 . . . . 0.0 109.256 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 168.29 -33.88 0.19 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.511 1.132 . . . . 0.0 110.999 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 73.9 m -63.09 169.35 3.47 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 0.771 . . . . 0.0 110.002 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' TYR . . . . . 0.574 ' CE1' ' HB2' ' A' ' 49' ' ' GLN . 2.0 m-85 -121.71 142.38 50.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 110.971 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 13.1 m-20 -133.54 132.48 40.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.28 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.43 HD11 ' CH2' ' A' ' 115' ' ' TRP . 33.7 tp -92.31 102.86 15.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.454 1.096 . . . . 0.0 109.327 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 5.5 m-20 -97.57 135.32 39.57 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.138 . . . . 0.0 109.324 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 59' ' ' PHE . . . . . 0.512 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 30.7 p90 -115.89 142.73 46.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.109 . . . . 0.0 111.01 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 60' ' ' TYR . . . . . 0.42 ' CD1' ' N ' ' A' ' 60' ' ' TYR . 15.4 m-85 -121.86 166.36 14.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.462 1.101 . . . . 0.0 110.962 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 1.2 ttpt -71.42 -29.52 64.99 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.118 . . . . 0.0 109.321 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 2.2 p30 -134.57 172.73 12.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 109.316 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 63' ' ' GLU . . . . . . . . . . . . . 15.1 mt-10 -64.64 -37.32 87.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 110.297 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 45.3 mttt -60.89 97.99 0.06 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 109.317 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.439 ' O ' ' CB ' ' A' ' 66' ' ' SER . 0.5 OUTLIER -91.8 -141.7 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.14 . . . . 0.0 109.354 179.961 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 66' ' ' SER . . . . . 0.439 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.1 t 81.67 -55.03 0.26 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.46 1.1 . . . . 0.0 110.056 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 14.3 mttt -63.76 -163.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.112 . . . . 0.0 109.319 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -81.26 127.23 74.57 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 110.301 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -178.72 4.37 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.467 1.772 . . . . 0.0 110.959 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . 0.503 ' HB2' ' CE2' ' A' ' 59' ' ' PHE . 5.2 mmtt -93.5 -18.61 22.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.112 . . . . 0.0 109.33 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.512 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . 175.88 -154.46 17.31 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.456 1.098 . . . . 0.0 111.028 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 34.8 t -173.21 169.23 4.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.445 0.733 . . . . 0.0 109.963 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . 0.49 HG12 ' CD2' ' A' ' 102' ' ' TYR . 2.8 mt -120.4 123.81 71.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.451 1.095 . . . . 0.0 109.304 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 13.7 m-85 -76.73 79.24 3.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 111.012 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 75' ' ' LEU . . . . . . . . . . . . . 18.5 mt -53.75 -30.29 43.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.323 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 4.5 p-10 -63.54 -23.01 67.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.477 1.111 . . . . 0.0 109.283 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 4.8 m -104.05 -32.76 9.05 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.146 . . . . 0.0 110.028 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . 0.418 ' N ' ' HE1' ' A' ' 96' ' ' MET . 7.7 t -43.63 133.7 4.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.13 . . . . 0.0 108.278 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 3.8 mtp -86.74 -37.15 18.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 111.011 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 166.7 178.72 39.44 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.518 1.136 . . . . 0.0 110.992 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . 0.411 HG23 ' CB ' ' A' ' 119' ' ' LEU . 5.5 t -108.37 126.72 65.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.537 0.786 . . . . 0.0 109.285 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . 0.467 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 27.4 m -98.92 165.34 2.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.522 1.139 . . . . 0.0 109.295 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 6.1 mt-30 -107.12 133.24 52.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.464 1.102 . . . . 0.0 110.296 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 84' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -123.93 -170.64 2.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.152 . . . . 0.0 109.306 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . 0.406 ' HA ' ' O ' ' A' ' 88' ' ' ARG . 1.9 t-20 173.92 -34.76 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 109.314 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 14.0 mmtt -51.23 -23.9 3.87 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.137 . . . . 0.0 109.267 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . 0.585 ' CG1' ' CG2' ' A' ' 36' ' ' THR . 11.1 m -99.42 -54.32 6.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 109.321 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 88' ' ' ARG . . . . . 0.479 ' N ' ' CG2' ' A' ' 87' ' ' VAL . 1.8 ttm180 -147.84 131.92 17.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 110.31 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . 0.462 ' C ' ' O ' ' A' ' 88' ' ' ARG . 0.1 OUTLIER -34.18 -46.67 0.26 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 110.3 -179.992 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 90' ' ' PHE . . . . . 0.417 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 3.4 m-85 -115.04 78.39 1.16 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 111.015 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -135.83 130.34 33.79 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.27 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . 0.56 ' CE2' ' HB2' ' A' ' 104' ' ' LEU . 8.2 p90 -129.59 136.8 50.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.566 1.166 . . . . 0.0 111.026 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 93' ' ' GLU . . . . . 0.467 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 1.9 tt0 -98.87 142.05 30.88 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.136 . . . . 0.0 110.276 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . 0.475 ' CD1' HD22 ' A' ' 119' ' ' LEU . 2.9 mm? -97.82 104.13 16.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 109.325 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 14.5 mmtt -74.01 108.79 7.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.154 . . . . 0.0 109.34 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 96' ' ' MET . . . . . 0.578 ' HG3' ' CE2' ' A' ' 102' ' ' TYR . 79.5 mmm -98.31 161.17 13.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 110.938 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -93.63 -14.57 26.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.436 1.085 . . . . 0.0 110.245 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 56.2 m-20 -86.94 44.89 1.21 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.14 . . . . 0.0 109.329 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 99' ' ' LYS . . . . . 0.403 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.4 OUTLIER 41.49 80.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.112 . . . . 0.0 109.285 -179.99 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 100' ' ' SER . . . . . 0.403 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 5.6 t 166.22 170.43 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 109.963 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 1.8 p -165.11 138.91 4.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 109.997 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . 0.578 ' CE2' ' HG3' ' A' ' 96' ' ' MET . 10.8 m-85 -101.96 123.79 46.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 111.037 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -85.17 95.35 9.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.473 1.108 . . . . 0.0 109.273 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . 0.56 ' HB2' ' CE2' ' A' ' 92' ' ' PHE . 80.7 mt -91.97 160.1 15.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.11 . . . . 0.0 109.319 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . 0.426 ' O ' ' CD2' ' A' ' 24' ' ' LEU . . . -162.94 143.36 9.39 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 0.0 109.304 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 106' ' ' ALA . . . . . 0.457 ' HB1' ' CB ' ' A' ' 111' ' ' GLU . . . -109.15 169.71 8.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 109.308 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 30.6 m-20 -82.66 -15.92 50.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 109.327 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 73.4 m -144.71 163.88 32.66 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.116 . . . . 0.0 109.981 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 109' ' ' GLU . . . . . 0.402 ' O ' ' HB3' ' A' ' 112' ' ' MET . 15.1 pt-20 -55.84 -44.84 78.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.44 ' CG1' ' H ' ' A' ' 111' ' ' GLU . 5.4 p -55.76 -61.81 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 109.318 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . 0.457 ' CB ' ' HB1' ' A' ' 106' ' ' ALA . 13.3 mt-10 -54.05 -18.77 3.93 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 110.315 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 112' ' ' MET . . . . . 0.417 ' SD ' ' HA ' ' A' ' 90' ' ' PHE . 3.0 ttp -90.54 -32.67 16.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.138 . . . . 0.0 111.019 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 113' ' ' GLU . . . . . 0.401 ' HG2' ' O ' ' A' ' 110' ' ' VAL . 6.3 pt-20 -84.72 -34.5 22.91 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.467 1.104 . . . . 0.0 110.281 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 114' ' ' GLU . . . . . 0.41 ' HG3' ' O ' ' A' ' 110' ' ' VAL . 1.8 mt-10 -52.58 -56.93 11.86 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.438 1.086 . . . . 0.0 110.263 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 115' ' ' TRP . . . . . 0.558 ' CZ2' ' HG2' ' A' ' 20' ' ' LYS . 92.7 m95 -65.41 -56.34 13.06 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 108.017 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 116' ' ' ILE . . . . . 0.454 ' C ' ' O ' ' A' ' 115' ' ' TRP . 4.9 mt -36.06 -34.93 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.525 1.141 . . . . 0.0 109.366 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 117' ' ' THR . . . . . 0.612 ' O ' ' N ' ' A' ' 121' ' ' LYS . 1.0 OUTLIER -81.83 -66.84 0.84 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 110.43 179.937 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 118' ' ' ILE . . . . . 0.519 HG22 ' CD1' ' A' ' 119' ' ' LEU . 1.2 mp -39.23 -50.29 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.519 ' CD1' HG22 ' A' ' 118' ' ' ILE . 2.6 mp -54.56 -64.49 0.82 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.298 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 120' ' ' ASN . . . . . 0.588 ' C ' ' OD1' ' A' ' 120' ' ' ASN . 18.4 p30 -63.76 -10.41 19.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.446 1.091 . . . . 0.0 109.314 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . 0.612 ' N ' ' O ' ' A' ' 117' ' ' THR . 4.3 tptt -75.32 -56.54 4.62 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.327 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . 0.47 ' CG2' ' HB2' ' A' ' 55' ' ' TYR . 4.6 mp -68.35 -33.17 58.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.507 1.129 . . . . 0.0 109.325 179.948 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 123' ' ' LEU . . . . . 0.436 HD11 ' N ' ' A' ' 123' ' ' LEU . 0.0 OUTLIER -57.63 -59.52 5.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.456 1.097 . . . . 0.0 109.332 179.998 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 5.3 mm-40 -61.11 -44.22 97.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 110.321 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 125' ' ' LEU . . . . . 0.431 HD11 ' N ' ' A' ' 125' ' ' LEU . 5.1 mp -60.81 -37.68 82.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 126' ' ' ASN . . . . . 0.442 ' N ' ' O ' ' A' ' 122' ' ' ILE . 2.4 m-20 -61.91 -38.12 87.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 18.1 t80 -68.09 -45.59 73.31 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.465 1.103 . . . . 0.0 111.004 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 4.8 mt-10 -67.49 -23.65 65.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 0.0 110.329 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -69.29 -31.37 69.83 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 109.307 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -72.77 -47.65 44.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.3 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 12.3 mmt -71.23 -17.88 62.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 110.986 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -82.8 -37.98 23.75 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.135 . . . . 0.0 110.284 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 133' ' ' GLU . . . . . 0.448 ' HG2' ' N ' ' A' ' 134' ' ' LYS . 2.0 pt-20 -82.7 -29.8 29.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 110.319 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 134' ' ' LYS . . . . . 0.448 ' N ' ' HG2' ' A' ' 133' ' ' GLU . 2.8 ttpt -43.45 -51.3 6.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 109.326 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 6.2 mmt180 -102.11 53.35 0.8 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 110.321 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 37.2 t-20 -171.19 94.89 0.18 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.138 . . . . 0.0 109.286 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . 90.1 -92.6 1.79 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.498 1.124 . . . . 0.0 110.992 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -176.36 162.14 2.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.455 0.738 . . . . 0.0 109.284 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 84.2 p -118.58 84.82 2.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 110.015 179.955 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 20.2 t-80 -75.01 169.18 18.52 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.611 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -141.22 80.66 1.75 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 110.323 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 11.7 t0 -84.11 94.67 8.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 109.315 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 17.9 m-20 -70.34 151.45 45.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.118 . . . . 0.0 109.344 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER 179.41 77.26 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 110.309 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 179.98 161.31 0.92 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.447 1.092 . . . . 0.0 109.97 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -137.64 -168.25 11.29 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.496 1.122 . . . . 0.0 110.987 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 178.73 6.86 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.53 1.805 . . . . 0.0 111.022 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 64.9 m -161.89 118.78 2.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 0.0 109.996 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 3.1 t -57.56 121.21 9.78 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.446 1.091 . . . . 0.0 109.975 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.999 0 O-C-N 124.484 1.115 . . . . 0.0 111.004 -179.994 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.974 0 N-CA-C 111.027 -0.829 . . . . 0.0 111.027 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.1 m -103.6 162.41 13.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 0.76 . . . . 0.0 110.029 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 31.7 t -116.97 -67.05 1.02 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.144 . . . . 0.0 110.023 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 121.82 -165.97 14.63 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.515 1.135 . . . . 0.0 110.996 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 41.0 t -173.72 98.63 0.11 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.517 0.775 . . . . 0.0 110.034 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.2 t -170.99 171.48 5.85 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.506 1.128 . . . . 0.0 110.021 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -64.82 -136.69 0.02 OUTLIER Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.47 1.106 . . . . 0.0 110.992 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . 62.58 132.63 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.49 0.759 . . . . 0.0 109.257 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -172.6 127.69 0.52 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.101 . . . . 0.0 109.322 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 175.59 83.45 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.461 1.101 . . . . 0.0 110.006 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.404 ' N ' HD21 ' A' ' 11' ' ' LEU . 0.4 OUTLIER -161.91 174.59 12.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 0.0 109.293 179.994 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 73.33 151.34 1.72 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.505 1.128 . . . . 0.0 110.983 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 59.65 173.28 0.08 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 0.759 . . . . 0.0 109.982 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 72.35 140.34 0.06 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 110.284 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.413 ' O ' ' C ' ' A' ' 16' ' ' GLY . 25.3 mttt -87.65 -169.77 2.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.12 . . . . 0.0 109.259 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . 0.413 ' C ' ' O ' ' A' ' 15' ' ' LYS . . . -36.0 -91.76 0.01 OUTLIER Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.533 1.146 . . . . 0.0 111.041 179.964 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 130.43 -107.29 0.76 Allowed Glycine 0 CA--C 1.531 1.056 0 N-CA-C 110.995 -0.842 . . . . 0.0 110.995 179.96 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . 0.436 ' O ' ' CB ' ' A' ' 19' ' ' THR . 1.6 mt -112.3 -172.06 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.521 0.777 . . . . 0.0 109.294 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' THR . . . . . 0.436 ' CB ' ' O ' ' A' ' 18' ' ' ILE . 0.0 OUTLIER 170.07 169.49 0.06 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.145 . . . . 0.0 110.418 -179.999 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.522 ' HE3' ' CE2' ' A' ' 115' ' ' TRP . 45.6 tttp -177.31 166.57 2.32 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 19.1 p-80 -154.7 158.9 40.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.598 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 147.75 179.7 23.96 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.477 1.11 . . . . 0.0 111.035 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' TRP . . . . . 0.423 ' CH2' ' HA ' ' A' ' 62' ' ' ASP . 17.8 m95 -110.58 116.74 31.89 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.042 -1.096 . . . . 0.0 108.042 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.611 ' CD1' ' CD1' ' A' ' 115' ' ' TRP . 5.9 mt -104.14 -177.32 3.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.307 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . 0.531 ' CD2' ' O ' ' A' ' 105' ' ' ALA . 22.0 m-85 -119.37 95.35 4.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.137 . . . . 0.0 110.994 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.5 ttpt -83.44 155.01 23.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.443 1.089 . . . . 0.0 109.311 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . 0.496 ' O ' ' CB ' ' A' ' 28' ' ' ASN . . . -157.47 -43.12 0.02 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.522 1.138 . . . . 0.0 111.016 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . 0.496 ' CB ' ' O ' ' A' ' 27' ' ' GLY . 8.3 t30 82.53 109.19 0.06 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 0.768 . . . . 0.0 109.312 -179.955 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.424 ' SD ' ' OE1' ' A' ' 93' ' ' GLU . 0.0 OUTLIER -66.67 156.86 34.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 111.018 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . 0.508 ' CB ' HG11 ' A' ' 35' ' ' VAL . 2.4 m120 -160.5 -177.61 6.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.288 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' SER . . . . . 0.437 ' O ' ' O ' ' A' ' 32' ' ' ALA . 23.8 m -48.63 -93.94 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 109.984 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . 0.461 ' C ' HG13 ' A' ' 35' ' ' VAL . . . -47.35 175.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 0.0 109.271 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.458 ' CG2' ' N ' ' A' ' 34' ' ' SER . 1.9 tp -82.83 -54.39 9.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.458 ' N ' ' CG2' ' A' ' 33' ' ' ILE . 4.4 m -48.28 -36.38 14.0 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.559 1.162 . . . . 0.0 110.025 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.508 HG11 ' CB ' ' A' ' 30' ' ' ASN . 14.8 p -76.16 -29.67 19.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 0.0 109.287 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.535 ' CG2' HG12 ' A' ' 87' ' ' VAL . 0.5 OUTLIER -63.42 -52.59 60.89 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 110.451 179.998 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' MET . . . . . 0.471 ' N ' ' CG2' ' A' ' 36' ' ' THR . 3.6 mtt -68.93 -51.85 35.48 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.136 . . . . 0.0 110.967 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' ARG . . . . . 0.435 ' O ' ' C ' ' A' ' 39' ' ' SER . 3.6 mmm180 52.64 64.59 1.8 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 0.0 110.322 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' SER . . . . . 0.435 ' C ' ' O ' ' A' ' 38' ' ' ARG . 13.9 m 35.02 71.74 0.11 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.101 . . . . 0.0 110.016 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.477 ' CZ ' HD23 ' A' ' 103' ' ' LEU . 8.7 m-85 -37.27 104.1 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 110.973 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.19 145.62 24.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.514 1.134 . . . . 0.0 109.316 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . 0.412 ' HA ' ' O ' ' A' ' 24' ' ' LEU . 12.2 ttp180 -93.54 132.14 38.12 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.547 1.155 . . . . 0.0 110.321 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 2.4 mpp_? -143.74 154.16 43.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.527 1.142 . . . . 0.0 110.261 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' PHE . . . . . 0.566 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 12.2 t80 -82.83 100.68 10.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 110.997 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' PHE . . . . . 0.667 ' CD2' ' CD1' ' A' ' 57' ' ' LEU . 5.0 m-85 -74.6 104.98 5.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.483 1.115 . . . . 0.0 110.985 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.402 ' C ' ' CD2' ' A' ' 57' ' ' LEU . 4.7 t-160 -109.18 121.46 45.2 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.522 1.139 . . . . 0.0 109.589 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 45.3 tp -93.29 136.39 33.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 109.304 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' ILE . . . . . 0.441 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -143.92 146.24 21.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.27 -179.993 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . 0.523 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 52.5 tt0 -81.64 134.31 35.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 110.302 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.496 HD23 ' CB ' ' A' ' 54' ' ' SER . 1.6 mm? -55.0 -171.44 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.302 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . 0.474 ' C ' ' O ' ' A' ' 50' ' ' LEU . . . -31.09 -42.44 0.07 OUTLIER Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.501 1.126 . . . . 0.0 111.018 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . 0.411 ' N ' ' O ' ' A' ' 50' ' ' LEU . 6.0 m-20 166.15 75.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 0.788 . . . . 0.0 109.296 179.957 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 164.74 -89.39 0.1 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.529 1.143 . . . . 0.0 110.947 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' SER . . . . . 0.496 ' CB ' HD23 ' A' ' 50' ' ' LEU . 73.7 m -62.12 171.85 1.63 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 0.766 . . . . 0.0 110.021 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' TYR . . . . . 0.595 ' CD2' HG12 ' A' ' 122' ' ' ILE . 1.5 m-30 -123.21 161.39 24.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 110.97 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 7.8 m-20 -152.63 123.72 7.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.33 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.667 ' CD1' ' CD2' ' A' ' 45' ' ' PHE . 1.5 tm? -91.52 102.1 14.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 0.0 109.242 -179.936 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 3.4 m-20 -102.26 119.52 38.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.277 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 59' ' ' PHE . . . . . 0.557 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 28.2 p90 -100.63 136.17 40.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 111.037 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 60' ' ' TYR . . . . . 0.472 ' CZ ' ' HB ' ' A' ' 65' ' ' ILE . 32.2 m-85 -113.56 175.91 5.25 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 111.003 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . 0.403 ' HB3' ' CE ' ' A' ' 70' ' ' LYS . 0.0 OUTLIER -75.47 -28.66 59.32 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.516 1.135 . . . . 0.0 109.313 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 62' ' ' ASP . . . . . 0.423 ' HA ' ' CH2' ' A' ' 23' ' ' TRP . 0.2 OUTLIER -141.43 -173.85 3.87 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.345 179.957 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 63' ' ' GLU . . . . . 0.566 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 2.2 mt-10 -73.97 -42.78 59.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 110.305 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 22.3 mttm -61.22 86.53 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.53 1.144 . . . . 0.0 109.275 -179.93 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.472 ' HB ' ' CZ ' ' A' ' 60' ' ' TYR . 0.3 OUTLIER -77.25 -137.2 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.479 1.112 . . . . 0.0 109.319 179.976 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 66' ' ' SER . . . . . 0.44 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 3.8 t 81.95 -50.28 0.23 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 110.002 179.945 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 17.8 mmtp -67.54 -168.27 0.08 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 109.254 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 32.5 mt-10 -74.34 127.12 88.2 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.563 1.164 . . . . 0.0 110.305 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 150.06 37.65 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.515 1.798 . . . . 0.0 111.043 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . 0.419 ' HB2' ' CD1' ' A' ' 59' ' ' PHE . 0.8 OUTLIER -62.91 -30.4 71.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 0.0 109.31 179.97 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.557 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -174.55 174.57 46.62 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.514 1.133 . . . . 0.0 111.048 -179.962 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -141.93 145.19 34.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 0.753 . . . . 0.0 110.004 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . 0.428 HG23 ' CD2' ' A' ' 75' ' ' LEU . 42.1 mt -106.38 105.67 19.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 109.297 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 26.1 m-85 -68.48 74.93 0.26 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 111.057 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 75' ' ' LEU . . . . . 0.481 ' HB3' ' CD1' ' A' ' 123' ' ' LEU . 10.8 mt -50.67 -29.91 12.31 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 109.321 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 57.1 t0 -57.89 -23.32 52.67 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 109.318 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 5.1 m -107.87 -34.18 7.01 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 0.0 109.983 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . 0.445 ' SG ' ' CD2' ' A' ' 123' ' ' LEU . 37.8 t -41.76 134.33 2.55 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.522 1.139 . . . . 0.0 108.266 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 1.9 mtp -89.62 -42.45 11.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 111.014 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 172.46 172.38 38.18 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.465 1.103 . . . . 0.0 111.023 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 4.7 t -105.54 126.02 60.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.501 0.765 . . . . 0.0 109.308 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . 0.481 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 28.1 m -101.13 168.37 1.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 109.265 -179.936 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 56.6 mt-30 -100.52 130.17 46.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.11 . . . . 0.0 110.265 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 84' ' ' ASN . . . . . 0.42 ' O ' ' O ' ' A' ' 91' ' ' ALA . 0.9 OUTLIER -142.31 72.72 1.38 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.322 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 50.8 p-10 -91.99 31.27 1.27 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 109.328 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 11.7 mmmt -97.82 -53.82 3.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.152 . . . . 0.0 109.253 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . 0.535 HG12 ' CG2' ' A' ' 36' ' ' THR . 1.9 m -59.0 -86.13 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 0.0 109.271 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 88' ' ' ARG . . . . . 0.495 ' H ' ' CG2' ' A' ' 87' ' ' VAL . 0.5 OUTLIER -103.78 175.03 5.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 110.3 -179.975 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . 0.42 ' HB3' ' CD2' ' A' ' 90' ' ' PHE . 22.5 mtt180 -75.26 115.24 14.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 110.319 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 90' ' ' PHE . . . . . 0.42 ' CD2' ' HB3' ' A' ' 89' ' ' ARG . 14.5 m-85 66.45 64.28 0.51 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 111.008 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 91' ' ' ALA . . . . . 0.42 ' O ' ' O ' ' A' ' 84' ' ' ASN . . . -121.0 132.06 54.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 109.334 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . 0.625 ' N ' ' CD1' ' A' ' 92' ' ' PHE . 0.3 OUTLIER -125.1 144.0 50.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 110.99 -179.951 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 93' ' ' GLU . . . . . 0.481 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 7.4 tt0 -99.48 141.73 31.89 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 110.34 179.938 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . 0.483 ' CD2' ' N ' ' A' ' 94' ' ' LEU . 0.7 OUTLIER -100.9 110.88 22.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 109.263 -179.96 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.44 ' CG ' HG12 ' A' ' 82' ' ' VAL . 8.3 mmtt -79.86 107.64 12.8 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.472 1.108 . . . . 0.0 109.346 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 96' ' ' MET . . . . . 0.412 ' HE1' ' N ' ' A' ' 78' ' ' CYS . 68.9 mmm -97.5 162.83 13.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 111.013 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -94.78 -13.32 25.74 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.256 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -85.71 44.87 1.15 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 0.0 109.304 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 99' ' ' LYS . . . . . . . . . . . . . 2.1 mmtt 41.66 76.09 0.08 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 100' ' ' SER . . . . . . . . . . . . . 6.3 t 168.49 171.11 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.98 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -164.47 139.48 5.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 110.014 179.94 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 55.9 m-85 -90.38 179.97 5.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.1 . . . . 0.0 110.981 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 103' ' ' LEU . . . . . 0.477 HD23 ' CZ ' ' A' ' 40' ' ' PHE . 16.7 tp -144.46 94.7 2.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.452 1.095 . . . . 0.0 109.331 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . 0.588 ' HB2' ' CE2' ' A' ' 92' ' ' PHE . 1.2 mt -94.36 165.18 12.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.106 . . . . 0.0 109.287 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . 0.531 ' O ' ' CD2' ' A' ' 25' ' ' TYR . . . -163.98 128.9 2.84 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 0.0 109.28 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 106' ' ' ALA . . . . . 0.497 ' CB ' ' C ' ' A' ' 111' ' ' GLU . . . -99.7 167.65 10.43 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.479 1.112 . . . . 0.0 109.322 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 30.5 t70 -76.49 -36.15 57.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.27 -179.958 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 33.3 m -123.62 150.51 44.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.16 . . . . 0.0 110.032 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 109' ' ' GLU . . . . . . . . . . . . . 1.4 pm0 -46.2 -38.16 8.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 110.274 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.412 ' O ' ' HG2' ' A' ' 113' ' ' GLU . 6.9 p -60.48 -59.34 4.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.133 . . . . 0.0 109.264 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . 0.497 ' C ' ' CB ' ' A' ' 106' ' ' ALA . 5.2 mt-10 -56.19 -16.6 5.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 110.315 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 112' ' ' MET . . . . . 0.482 ' CA ' ' HB3' ' A' ' 106' ' ' ALA . 4.4 ttp -90.58 -33.52 15.85 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.563 1.164 . . . . 0.0 111.013 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 113' ' ' GLU . . . . . 0.412 ' HG2' ' O ' ' A' ' 110' ' ' VAL . 8.2 pt-20 -83.81 -34.64 24.67 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.474 1.109 . . . . 0.0 110.267 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -52.17 -62.13 1.83 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.52 1.137 . . . . 0.0 110.285 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 115' ' ' TRP . . . . . 0.611 ' CD1' ' CD1' ' A' ' 24' ' ' LEU . 92.1 m95 -58.27 -53.66 55.82 Favored 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 108.001 -1.111 . . . . 0.0 108.001 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 116' ' ' ILE . . . . . 0.438 ' O ' ' ND2' ' A' ' 120' ' ' ASN . 40.5 mt -44.99 -26.49 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.496 1.122 . . . . 0.0 109.268 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 117' ' ' THR . . . . . 0.452 ' O ' ' HB2' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -88.74 -46.41 9.01 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.524 1.14 . . . . 0.0 110.387 179.989 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 118' ' ' ILE . . . . . 0.509 ' CG2' ' N ' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -58.05 -65.91 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 109.297 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.509 ' N ' ' CG2' ' A' ' 118' ' ' ILE . 79.8 mt -46.44 -50.63 16.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.15 . . . . 0.0 109.345 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 120' ' ' ASN . . . . . 0.449 ' O ' ' N ' ' A' ' 124' ' ' GLN . 27.0 m-20 -57.15 -51.85 67.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.153 . . . . 0.0 109.29 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . 0.452 ' HB2' ' O ' ' A' ' 117' ' ' THR . 4.8 tptt -41.19 -69.29 0.14 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.327 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . 0.595 HG12 ' CD2' ' A' ' 55' ' ' TYR . 4.5 mp -50.12 -40.92 17.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.547 1.154 . . . . 0.0 109.307 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 123' ' ' LEU . . . . . 0.481 ' CD1' ' HB3' ' A' ' 75' ' ' LEU . 0.0 OUTLIER -61.05 -32.27 71.9 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 109.355 179.983 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 124' ' ' GLN . . . . . 0.449 ' N ' ' O ' ' A' ' 120' ' ' ASN . 0.0 OUTLIER -86.96 -34.73 19.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.122 . . . . 0.0 110.285 179.966 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 125' ' ' LEU . . . . . 0.447 HD23 ' N ' ' A' ' 125' ' ' LEU . 5.4 mt -72.83 -31.54 64.85 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.123 . . . . 0.0 109.284 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 -61.82 -31.73 71.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 109.337 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.2 t80 -70.29 -41.47 73.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.125 . . . . 0.0 110.993 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 5.8 mt-10 -80.49 -23.78 39.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.442 1.089 . . . . 0.0 110.266 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -69.79 -23.76 63.39 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.544 1.153 . . . . 0.0 109.295 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -78.91 -49.95 11.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.477 1.111 . . . . 0.0 109.333 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 9.6 mmt -60.16 -35.36 75.16 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 0.0 111.061 179.959 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 132' ' ' GLN . . . . . 0.461 ' CG ' ' N ' ' A' ' 133' ' ' GLU . 0.4 OUTLIER -69.62 -47.41 63.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.545 1.153 . . . . 0.0 110.3 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 133' ' ' GLU . . . . . 0.461 ' N ' ' CG ' ' A' ' 132' ' ' GLN . 2.0 mm-40 -65.49 -45.67 82.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 0.0 110.298 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 8.0 tttm -44.85 -46.99 11.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 109.257 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 10.6 mmt180 -88.95 49.63 1.81 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.491 1.12 . . . . 0.0 110.302 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 64.2 t-20 -168.01 109.82 0.59 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.487 1.117 . . . . 0.0 109.264 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -66.93 83.62 0.11 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.511 1.132 . . . . 0.0 111.029 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 13.3 m-20 -171.8 110.28 0.28 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 0.771 . . . . 0.0 109.319 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 1.2 m 177.11 173.37 0.47 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.122 . . . . 0.0 109.966 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -146.45 179.53 7.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.615 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 48.0 mt-10 -95.87 150.88 19.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.118 . . . . 0.0 110.283 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 1.4 t0 177.01 157.8 0.32 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.442 1.089 . . . . 0.0 109.273 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 2.1 p30 -178.51 169.53 1.74 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.1 . . . . 0.0 109.305 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -151.6 100.73 2.73 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.485 1.116 . . . . 0.0 110.283 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 7.6 t 61.37 163.74 0.08 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.447 1.092 . . . . 0.0 110.039 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -137.76 -157.18 7.44 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.514 1.134 . . . . 0.0 111.029 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 150.74 38.46 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.479 1.779 . . . . 0.0 111.003 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 177.53 84.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 1.157 . . . . 0.0 109.976 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -140.45 169.45 17.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 109.999 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.985 0 O-C-N 124.492 1.12 . . . . 0.0 111.001 179.991 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.973 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.8 m -152.75 157.77 41.31 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.446 0.733 . . . . 0.0 109.986 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 35.5 p -146.48 164.13 33.5 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 110.004 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -123.91 166.77 16.33 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.522 1.138 . . . . 0.0 111.022 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 92.6 p -135.49 87.92 2.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 0.762 . . . . 0.0 109.998 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 178.47 145.39 0.13 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.544 1.152 . . . . 0.0 109.997 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -81.93 60.69 4.75 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.439 1.087 . . . . 0.0 111.01 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -122.59 85.3 2.39 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 0.754 . . . . 0.0 109.245 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -97.43 90.79 5.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.283 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -101.32 137.53 39.54 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.495 1.122 . . . . 0.0 110.015 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 7.7 mt -136.05 167.44 21.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.468 1.105 . . . . 0.0 109.351 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 99.75 69.54 0.91 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.495 1.122 . . . . 0.0 111.022 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 14.9 p -139.67 116.79 11.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 0.768 . . . . 0.0 109.949 -179.946 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 12.9 mm-40 -94.47 136.5 34.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 110.311 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mmtt -73.95 157.4 36.29 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 109.31 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 163.69 -112.45 0.51 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.494 1.121 . . . . 0.0 110.945 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 178.56 144.45 5.64 Favored Glycine 0 CA--C 1.53 0.991 0 N-CA-C 111.02 -0.832 . . . . 0.0 111.02 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . 0.49 ' O ' ' CB ' ' A' ' 19' ' ' THR . 3.4 mt -118.31 174.38 4.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.512 0.772 . . . . 0.0 109.317 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' THR . . . . . 0.51 ' HA ' ' CD1' ' A' ' 47' ' ' LEU . 0.0 OUTLIER 166.73 170.32 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 110.4 -179.969 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.583 ' HG2' ' CZ3' ' A' ' 115' ' ' TRP . 0.0 OUTLIER -178.9 176.84 0.89 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.123 . . . . 0.0 109.295 -179.988 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . 0.614 ' CD2' ' O ' ' A' ' 45' ' ' PHE . 0.0 OUTLIER -149.36 -177.62 5.95 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.453 1.095 . . . . 0.0 109.611 179.959 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 137.95 142.08 4.29 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.546 1.154 . . . . 0.0 110.993 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 30.2 m95 -71.41 115.95 11.18 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.592 HD21 ' CD1' ' A' ' 115' ' ' TRP . 1.0 OUTLIER -113.26 165.82 12.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 109.291 179.983 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . 0.554 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 18.5 m-85 -113.55 101.72 9.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 110.999 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 8.4 ttpt -76.08 153.61 36.22 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.484 1.115 . . . . 0.0 109.337 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -166.96 -149.56 6.05 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.516 1.135 . . . . 0.0 111.001 -179.967 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 11.9 p-10 -175.14 113.94 0.14 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 0.744 . . . . 0.0 109.269 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.82 148.84 19.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 111.012 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . 0.457 ' CB ' HG22 ' A' ' 35' ' ' VAL . 18.5 m120 -152.27 163.55 39.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.139 . . . . 0.0 109.259 -179.943 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' SER . . . . . 0.406 ' O ' ' O ' ' A' ' 30' ' ' ASN . 2.7 t -41.27 -92.82 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.139 . . . . 0.0 109.986 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . 0.564 ' CB ' HG12 ' A' ' 35' ' ' VAL . . . -52.47 -174.79 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.526 1.141 . . . . 0.0 109.336 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.439 ' CG2' ' N ' ' A' ' 34' ' ' SER . 0.7 OUTLIER -93.11 -51.87 10.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.489 1.118 . . . . 0.0 109.28 -179.99 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.439 ' N ' ' CG2' ' A' ' 33' ' ' ILE . 37.9 m -53.64 -20.09 4.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.124 . . . . 0.0 109.972 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.564 HG12 ' CB ' ' A' ' 32' ' ' ALA . 7.2 p -93.94 -24.2 5.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.121 . . . . 0.0 109.331 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.409 ' N ' ' O ' ' A' ' 33' ' ' ILE . 0.4 OUTLIER -71.31 -28.91 64.43 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 110.389 179.977 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' MET . . . . . 0.449 ' O ' ' N ' ' A' ' 39' ' ' SER . 1.0 OUTLIER -86.58 -50.03 7.12 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.557 1.161 . . . . 0.0 110.989 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' ARG . . . . . . . . . . . . . 2.9 mmm180 63.38 -77.41 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.583 1.177 . . . . 0.0 110.289 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' SER . . . . . 0.449 ' N ' ' O ' ' A' ' 37' ' ' MET . 1.2 m -159.57 52.8 0.36 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.133 . . . . 0.0 110.025 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.557 ' CZ ' HG11 ' A' ' 87' ' ' VAL . 0.8 OUTLIER -41.18 104.9 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.454 1.096 . . . . 0.0 111.023 -179.99 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 15.2 mmtt -115.03 150.56 35.7 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 -179.967 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . 0.554 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 9.9 ttt180 -106.11 124.56 49.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 110.272 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 5.5 mtt-85 -137.98 153.33 49.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 110.3 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' PHE . . . . . 0.601 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 3.4 t80 -69.12 117.96 11.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 0.0 110.999 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' PHE . . . . . 0.614 ' O ' ' CD2' ' A' ' 21' ' ' HIS . 3.1 m-85 -93.42 114.19 26.54 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 111.018 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.564 ' HB2' ' CE1' ' A' ' 21' ' ' HIS . 15.7 t-160 -102.44 136.25 42.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.572 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . 0.51 ' CD1' ' HA ' ' A' ' 19' ' ' THR . 2.6 tm? -111.35 130.31 55.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 109.301 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 48' ' ' ILE . . . . . 0.421 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.2 OUTLIER -142.34 148.91 19.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.113 . . . . 0.0 109.317 179.964 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . 0.578 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 42.0 tt0 -91.52 115.04 27.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.266 -179.945 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.429 HD21 ' ND2' ' A' ' 56' ' ' ASN . 1.5 mt -56.2 -173.19 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 109.274 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . 0.443 ' O ' ' N ' ' A' ' 53' ' ' GLY . . . -82.04 -61.52 2.01 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.519 1.137 . . . . 0.0 111.022 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . 0.417 ' C ' ' O ' ' A' ' 51' ' ' GLY . 0.9 OUTLIER -39.51 -29.78 0.06 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 0.761 . . . . 0.0 109.293 179.976 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . 0.443 ' N ' ' O ' ' A' ' 51' ' ' GLY . . . 131.99 -32.18 2.92 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.482 1.114 . . . . 0.0 111.0 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 54' ' ' SER . . . . . 0.417 ' O ' ' N ' ' A' ' 50' ' ' LEU . 14.7 m -63.79 168.46 4.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 0.787 . . . . 0.0 109.995 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 55' ' ' TYR . . . . . 0.578 ' CE1' ' HB2' ' A' ' 49' ' ' GLN . 3.3 m-85 -111.05 171.56 7.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.48 1.113 . . . . 0.0 111.019 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . 0.429 ' ND2' HD21 ' A' ' 50' ' ' LEU . 4.2 m-20 -153.51 129.11 10.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.299 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.571 HD11 ' CZ3' ' A' ' 115' ' ' TRP . 19.5 tp -90.21 100.66 13.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.539 1.149 . . . . 0.0 109.303 179.955 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . 0.416 ' ND2' ' CG2' ' A' ' 48' ' ' ILE . 1.9 m-20 -102.59 112.34 25.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 0.0 109.292 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 59' ' ' PHE . . . . . 0.568 ' CE1' ' HB2' ' A' ' 70' ' ' LYS . 39.2 p90 -99.95 130.59 46.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.992 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 60' ' ' TYR . . . . . 0.508 ' CZ ' ' HB ' ' A' ' 65' ' ' ILE . 16.5 m-85 -107.89 159.42 16.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 110.975 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 2.8 tttt -59.54 -41.4 89.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 109.273 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 2.5 p30 -127.74 179.12 5.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 63' ' ' GLU . . . . . 0.601 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 0.5 OUTLIER -65.42 -42.44 92.51 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 0.0 110.317 179.961 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 19.2 mttm -60.55 95.25 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.285 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.508 ' HB ' ' CZ ' ' A' ' 60' ' ' TYR . 0.4 OUTLIER -86.21 -141.88 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 109.325 179.997 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 66' ' ' SER . . . . . 0.474 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.6 t 83.09 -51.35 0.16 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.116 . . . . 0.0 109.974 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 6.6 mmtp -64.7 -168.93 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.349 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 9.1 mt-10 -72.11 128.61 88.89 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 110.258 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 160.7 39.77 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.494 1.786 . . . . 0.0 110.984 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . 0.568 ' HB2' ' CE1' ' A' ' 59' ' ' PHE . 0.1 OUTLIER -77.54 -31.06 53.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 109.311 -179.999 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.556 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -175.86 169.45 42.12 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.498 1.124 . . . . 0.0 111.015 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 3.3 m -141.94 157.6 44.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 0.756 . . . . 0.0 110.033 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . 0.525 HG12 ' CD2' ' A' ' 102' ' ' TYR . 5.5 mt -118.2 127.77 75.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 109.315 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 6.4 m-85 -81.03 76.18 7.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 0.0 110.995 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 75' ' ' LEU . . . . . 0.474 ' CD2' HG21 ' A' ' 73' ' ' ILE . 8.3 mt -48.21 -41.53 27.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 109.341 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 5.0 p-10 -50.25 -24.49 2.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.281 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 4.6 m -100.79 -31.21 11.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.109 . . . . 0.0 109.962 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . 0.419 ' N ' ' HE3' ' A' ' 96' ' ' MET . 36.6 t -45.08 119.81 2.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 108.275 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 11.8 mtp -79.94 -27.93 39.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 111.006 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 163.17 169.38 26.53 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.555 1.159 . . . . 0.0 111.003 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . 0.429 ' CG1' HG12 ' A' ' 116' ' ' ILE . 40.2 t -107.2 126.77 63.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.487 0.757 . . . . 0.0 109.27 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . 0.482 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 21.9 m -99.37 170.29 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.43 1.081 . . . . 0.0 109.296 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 24.0 mt-30 -103.27 144.42 31.37 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 110.324 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 84' ' ' ASN . . . . . . . . . . . . . 23.2 t30 -146.25 143.47 29.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.561 1.163 . . . . 0.0 109.277 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -156.39 25.74 0.35 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 109.288 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 5.4 mptt -96.87 -41.88 8.22 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.138 . . . . 0.0 109.316 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . 0.557 HG11 ' CZ ' ' A' ' 40' ' ' PHE . 87.9 t -79.63 -83.42 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 0.0 109.298 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -109.36 164.59 12.35 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.446 1.091 . . . . 0.0 110.3 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . 0.514 ' HD3' ' CE2' ' A' ' 90' ' ' PHE . 1.6 mtt85 -72.06 128.21 35.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 110.313 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 90' ' ' PHE . . . . . 0.56 ' CE1' ' HB3' ' A' ' 109' ' ' GLU . 41.4 m-85 60.72 66.56 0.91 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.484 1.115 . . . . 0.0 110.968 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -122.58 147.01 46.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.426 1.079 . . . . 0.0 109.299 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . 0.589 ' N ' ' CD1' ' A' ' 92' ' ' PHE . 0.7 OUTLIER -137.28 140.96 41.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.149 . . . . 0.0 111.0 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 93' ' ' GLU . . . . . 0.482 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 1.0 OUTLIER -98.96 139.27 34.85 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.468 1.105 . . . . 0.0 110.333 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . 0.463 HD23 ' CD2' ' A' ' 104' ' ' LEU . 2.6 mm? -93.66 106.04 18.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 109.323 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 15.1 mmtt -77.58 98.5 5.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.127 . . . . 0.0 109.312 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 96' ' ' MET . . . . . 0.419 ' HE3' ' N ' ' A' ' 78' ' ' CYS . 58.2 mmm -88.43 169.54 11.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 111.014 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -101.05 -12.85 18.52 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.497 1.123 . . . . 0.0 110.329 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -86.44 44.41 1.14 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.476 1.11 . . . . 0.0 109.283 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 99' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 41.22 63.78 1.15 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 109.318 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 100' ' ' SER . . . . . . . . . . . . . 39.8 m -171.98 166.86 6.24 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 110.005 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 101' ' ' SER . . . . . 0.402 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.3 OUTLIER -162.92 133.46 4.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 109.998 179.962 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . 0.525 ' CD2' HG12 ' A' ' 73' ' ' ILE . 48.3 m-85 -96.71 144.95 26.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.138 . . . . 0.0 110.97 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 18.0 tp -99.52 94.27 6.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 109.257 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . 0.463 ' CD2' HD23 ' A' ' 94' ' ' LEU . 4.2 mp -91.46 149.42 21.71 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 109.32 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -157.12 133.22 9.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 0.0 109.292 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 106' ' ' ALA . . . . . 0.465 ' CB ' ' HB3' ' A' ' 111' ' ' GLU . . . -102.11 -179.96 4.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 109.278 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 6.2 t0 -90.14 -25.56 20.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.302 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 26.8 t -137.25 153.86 50.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.969 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 109' ' ' GLU . . . . . 0.56 ' HB3' ' CE1' ' A' ' 90' ' ' PHE . 0.1 OUTLIER -47.09 -44.06 20.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 110.265 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.433 ' CG1' ' H ' ' A' ' 111' ' ' GLU . 3.2 p -54.18 -63.46 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.275 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . 0.465 ' HB3' ' CB ' ' A' ' 106' ' ' ALA . 3.8 mt-10 -53.28 -19.32 3.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.552 1.157 . . . . 0.0 110.301 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 112' ' ' MET . . . . . 0.414 ' HB3' ' O ' ' A' ' 109' ' ' GLU . 1.5 ttp -90.46 -31.41 16.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 111.056 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 113' ' ' GLU . . . . . 0.445 ' N ' ' O ' ' A' ' 109' ' ' GLU . 6.4 pt-20 -87.02 -36.72 18.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 110.312 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -47.99 -55.8 9.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 110.295 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 115' ' ' TRP . . . . . 0.592 ' CD1' HD21 ' A' ' 24' ' ' LEU . 90.0 m95 -63.78 -57.46 9.85 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 107.998 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 116' ' ' ILE . . . . . 0.444 ' O ' ' ND2' ' A' ' 120' ' ' ASN . 24.7 mt -40.85 -30.0 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 109.294 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 117' ' ' THR . . . . . 0.443 ' O ' ' HB2' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -84.76 -46.48 11.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 110.4 179.976 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 118' ' ' ILE . . . . . 0.519 ' CG2' ' N ' ' A' ' 119' ' ' LEU . 0.9 OUTLIER -62.33 -66.95 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.28 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.519 ' N ' ' CG2' ' A' ' 118' ' ' ILE . 69.1 mt -42.68 -58.18 2.42 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 0.0 109.316 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 120' ' ' ASN . . . . . 0.444 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 76.4 m-20 -51.22 -42.04 60.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.28 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . 0.46 ' O ' ' HG ' ' A' ' 125' ' ' LEU . 1.2 tttt -50.05 -73.25 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 109.31 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . 0.576 HG12 ' CD2' ' A' ' 55' ' ' TYR . 4.8 mp -47.46 -37.31 4.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 109.299 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 123' ' ' LEU . . . . . 0.423 HD13 ' N ' ' A' ' 123' ' ' LEU . 0.1 OUTLIER -61.22 -37.97 84.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.138 . . . . 0.0 109.292 -179.982 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 124' ' ' GLN . . . . . 0.435 ' N ' ' O ' ' A' ' 121' ' ' LYS . 27.5 mm-40 -87.45 -27.98 22.37 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 110.283 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 125' ' ' LEU . . . . . 0.467 ' CD1' HD12 ' A' ' 18' ' ' ILE . 4.7 mt -82.12 -15.28 53.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.445 1.091 . . . . 0.0 109.269 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 126' ' ' ASN . . . . . 0.468 ' N ' ' O ' ' A' ' 122' ' ' ILE . 3.3 m-20 -79.95 -28.15 39.68 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.476 1.11 . . . . 0.0 109.323 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -72.25 -40.86 67.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 111.006 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -73.9 -24.87 59.77 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.147 . . . . 0.0 110.344 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -70.68 -39.04 73.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -58.64 -45.48 89.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.429 1.08 . . . . 0.0 109.276 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 8.3 mmt -71.69 -25.53 62.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 110.986 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -76.21 -37.63 57.53 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 0.0 110.33 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 133' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -76.23 -25.4 55.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.118 . . . . 0.0 110.314 179.951 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 134' ' ' LYS . . . . . 0.414 ' C ' ' N ' ' A' ' 136' ' ' ASN . 0.0 OUTLIER -52.81 -50.3 63.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.329 179.959 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -44.82 -25.7 0.32 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.35 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 136' ' ' ASN . . . . . 0.414 ' N ' ' C ' ' A' ' 134' ' ' LYS . 5.7 t-20 -109.63 71.39 0.76 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.458 1.099 . . . . 0.0 109.282 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -161.75 -56.97 0.02 OUTLIER Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.498 1.124 . . . . 0.0 110.991 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -146.89 108.87 4.4 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.525 0.78 . . . . 0.0 109.27 -179.961 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 41.5 p 176.92 170.36 0.51 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.529 1.143 . . . . 0.0 110.007 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 26.5 m-70 -40.26 159.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.6 -179.95 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 23.9 mt-10 -39.02 105.59 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.112 . . . . 0.0 110.319 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER 174.29 92.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 109.308 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 81.0 m-20 -154.69 155.51 34.74 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.494 1.121 . . . . 0.0 109.304 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 15.1 tt0 -173.92 109.72 0.15 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 110.288 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -152.77 169.6 22.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 110.072 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -134.85 131.46 5.88 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.529 1.143 . . . . 0.0 110.975 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -56.75 0.06 OUTLIER 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.457 1.767 . . . . 0.0 111.009 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 67.33 144.18 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.966 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -129.27 163.27 26.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 110.006 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.984 0 O-C-N 124.485 1.115 . . . . 0.0 111.006 -179.981 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.007 0 N-CA-C 110.976 -0.85 . . . . 0.0 110.976 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -110.32 -58.65 2.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 0.764 . . . . 0.0 110.008 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 25.0 p -176.32 113.88 0.11 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.467 1.105 . . . . 0.0 110.021 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 123.44 -137.31 10.9 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.475 1.109 . . . . 0.0 111.017 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.3 t 44.17 92.0 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 0.788 . . . . 0.0 110.033 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -178.32 169.74 1.8 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 109.984 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -68.59 -165.4 3.65 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.521 1.138 . . . . 0.0 111.006 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -109.86 140.77 43.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 0.756 . . . . 0.0 109.27 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . 40.51 83.25 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 0.0 109.305 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 9.6 p 57.32 166.02 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.115 . . . . 0.0 109.994 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 4.5 mt -95.44 142.38 27.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 109.303 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -157.02 156.59 27.33 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.516 1.135 . . . . 0.0 111.012 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 40.0 m -162.25 169.79 20.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 0.76 . . . . 0.0 109.972 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 5.3 pt20 -125.65 173.69 8.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 110.282 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 2.7 mttm -148.58 151.39 34.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.492 1.12 . . . . 0.0 109.282 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 156.01 -111.97 0.51 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.489 1.118 . . . . 0.0 111.016 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 161.67 147.33 4.94 Favored Glycine 0 CA--C 1.529 0.965 0 N-CA-C 111.027 -0.829 . . . . 0.0 111.027 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . 0.463 ' O ' ' CB ' ' A' ' 19' ' ' THR . 7.3 mt -117.34 166.27 11.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.475 0.75 . . . . 0.0 109.315 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' THR . . . . . 0.499 ' HA ' ' CD1' ' A' ' 47' ' ' LEU . 0.0 OUTLIER 168.93 172.07 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 110.384 -179.965 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.465 ' N ' ' OG1' ' A' ' 19' ' ' THR . 2.1 ttmt 179.62 170.99 1.04 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . 0.711 ' CD2' ' CZ ' ' A' ' 44' ' ' PHE . 0.1 OUTLIER -155.31 -176.94 6.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 109.636 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 133.26 165.65 11.18 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.533 1.146 . . . . 0.0 110.989 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' TRP . . . . . 0.485 ' HB3' ' CG ' ' A' ' 42' ' ' ARG . 74.9 m95 -88.34 117.96 27.62 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.019 -1.104 . . . . 0.0 108.019 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.59 ' HB2' ' CD1' ' A' ' 45' ' ' PHE . 0.4 OUTLIER -110.56 176.29 5.1 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 109.308 -179.985 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . 0.529 ' CZ ' ' HB2' ' A' ' 42' ' ' ARG . 37.5 m-85 -122.29 98.85 6.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.161 . . . . 0.0 111.031 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -78.08 154.64 31.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 109.311 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -179.4 -178.77 48.55 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.53 1.144 . . . . 0.0 111.035 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -117.73 101.53 8.41 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 0.778 . . . . 0.0 109.287 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -44.94 164.61 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 0.0 110.988 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . 0.527 ' N ' ' HG1' ' A' ' 36' ' ' THR . 0.7 OUTLIER 164.14 157.0 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.574 1.171 . . . . 0.0 109.281 179.963 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 68.9 m -55.62 -71.25 0.09 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.497 1.123 . . . . 0.0 110.001 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -56.74 116.72 3.32 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.106 . . . . 0.0 109.335 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.454 ' CG2' ' N ' ' A' ' 34' ' ' SER . 0.6 OUTLIER -55.47 -54.85 20.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 109.313 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.454 ' N ' ' CG2' ' A' ' 33' ' ' ILE . 22.7 t -39.62 -29.38 0.06 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 109.98 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.44 ' O ' ' N ' ' A' ' 37' ' ' MET . 80.7 t -91.86 -54.41 7.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.526 1.141 . . . . 0.0 109.329 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.527 ' HG1' ' N ' ' A' ' 30' ' ' ASN . 0.5 OUTLIER -37.7 -31.34 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.115 . . . . 0.0 110.387 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' MET . . . . . 0.512 ' O ' ' C ' ' A' ' 38' ' ' ARG . 2.1 mtt -70.82 -57.23 4.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 111.028 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' ARG . . . . . 0.512 ' C ' ' O ' ' A' ' 37' ' ' MET . 0.1 OUTLIER 29.09 69.89 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.534 1.146 . . . . 0.0 110.333 179.966 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 54.5 m 66.78 63.43 0.49 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 110.005 -179.96 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.467 ' CE1' HD22 ' A' ' 103' ' ' LEU . 0.3 OUTLIER -86.82 71.43 10.32 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 111.004 -179.997 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.01 169.56 10.78 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.122 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . 0.529 ' HB2' ' CZ ' ' A' ' 25' ' ' TYR . 1.6 ttt180 -108.08 118.42 36.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 110.287 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -125.48 158.27 34.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.113 . . . . 0.0 110.318 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' PHE . . . . . 0.711 ' CZ ' ' CD2' ' A' ' 21' ' ' HIS . 4.7 t80 -80.69 123.65 28.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.143 . . . . 0.0 110.971 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' PHE . . . . . 0.59 ' CD1' ' HB2' ' A' ' 24' ' ' LEU . 16.0 m-85 -101.21 114.43 28.39 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 110.998 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.599 ' CD2' ' CE1' ' A' ' 21' ' ' HIS . 14.8 t-160 -99.86 138.54 36.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.633 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . 0.499 ' CD1' ' HA ' ' A' ' 19' ' ' THR . 2.2 tm? -114.64 128.7 56.46 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.504 1.128 . . . . 0.0 109.327 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 48' ' ' ILE . . . . . 0.437 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -140.24 152.71 21.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.289 -179.961 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . 0.578 ' HB2' ' CE2' ' A' ' 55' ' ' TYR . 41.2 tt0 -98.85 112.71 24.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 110.311 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.408 HD21 ' N ' ' A' ' 56' ' ' ASN . 1.3 mm? -45.13 166.55 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.32 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -81.93 66.51 3.84 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.548 1.155 . . . . 0.0 111.022 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -171.31 -51.18 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 0.753 . . . . 0.0 109.311 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 164.41 -35.61 0.29 Allowed Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.473 1.108 . . . . 0.0 111.022 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 9.4 p -62.63 172.27 1.69 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 0.757 . . . . 0.0 109.989 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 55' ' ' TYR . . . . . 0.578 ' CE2' ' HB2' ' A' ' 49' ' ' GLN . 17.9 m-85 -130.15 148.51 52.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 111.022 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . 0.408 ' N ' HD21 ' A' ' 50' ' ' LEU . 5.3 m-20 -134.36 127.65 32.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 109.315 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.455 HD22 ' CD1' ' A' ' 73' ' ' ILE . 43.9 tp -92.26 101.13 13.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.32 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . 0.4 ' O ' ' N ' ' A' ' 46' ' ' HIS . 3.3 m-20 -102.45 123.9 47.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 109.334 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 59' ' ' PHE . . . . . 0.579 ' CE2' ' HB2' ' A' ' 70' ' ' LYS . 26.8 p90 -107.36 137.09 46.05 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.141 . . . . 0.0 110.97 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 60' ' ' TYR . . . . . 0.52 ' CZ ' ' HB ' ' A' ' 65' ' ' ILE . 14.3 m-85 -114.81 162.95 16.19 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.153 . . . . 0.0 111.002 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 2.0 ttpp -66.79 -31.97 72.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -130.86 179.32 6.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 109.285 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 63' ' ' GLU . . . . . 0.596 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 1.7 mt-10 -69.71 -36.19 75.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.555 1.159 . . . . 0.0 110.305 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.99 98.1 0.2 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.538 1.148 . . . . 0.0 109.295 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.52 ' HB ' ' CZ ' ' A' ' 60' ' ' TYR . 0.3 OUTLIER -88.59 -138.0 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 109.277 -179.977 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 6.6 t 77.6 -55.36 0.52 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 109.98 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 9.2 mmtt -62.28 -167.41 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.46 1.1 . . . . 0.0 109.28 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -75.87 124.95 88.75 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 110.291 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 170.05 21.27 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.509 1.794 . . . . 0.0 110.964 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . 0.579 ' HB2' ' CE2' ' A' ' 59' ' ' PHE . 0.0 OUTLIER -79.15 -32.12 44.22 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.307 -179.987 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.478 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -175.1 175.53 47.12 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.442 1.089 . . . . 0.0 111.028 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.2 p -142.64 156.07 45.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 0.735 . . . . 0.0 110.009 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . 0.56 HG12 ' CE2' ' A' ' 102' ' ' TYR . 8.6 mt -112.84 113.57 44.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.122 . . . . 0.0 109.309 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 3.7 m-85 -69.36 77.16 0.39 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.984 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 75' ' ' LEU . . . . . 0.476 ' CD2' HG23 ' A' ' 73' ' ' ILE . 3.2 mt -51.29 -26.8 7.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 19.1 t70 -61.53 -23.17 65.75 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 58.3 m -104.49 -35.85 7.74 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.551 1.157 . . . . 0.0 109.99 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . 0.47 ' HB3' ' CD1' ' A' ' 123' ' ' LEU . 48.8 t -42.77 119.36 1.45 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.438 1.086 . . . . 0.0 108.276 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -80.54 -44.87 18.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 0.0 110.989 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 179.86 162.05 28.14 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.446 1.091 . . . . 0.0 110.992 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . 0.474 HG21 ' CD1' ' A' ' 94' ' ' LEU . 45.4 t -94.38 132.08 39.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.494 0.761 . . . . 0.0 109.318 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . 0.47 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 12.9 m -98.61 169.08 1.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.126 . . . . 0.0 109.297 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 14.1 mt-30 -109.35 135.48 50.34 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.505 1.128 . . . . 0.0 110.296 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 84' ' ' ASN . . . . . 0.459 ' ND2' HG21 ' A' ' 87' ' ' VAL . 1.8 t30 -118.37 -159.81 0.77 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 109.31 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 6.9 p-10 169.58 -31.89 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.29 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 8.9 mmtt -54.37 -57.28 11.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 109.28 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . 0.481 HG23 ' CG2' ' A' ' 36' ' ' THR . 60.0 t -56.08 -71.89 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.525 1.141 . . . . 0.0 109.311 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 88' ' ' ARG . . . . . 0.411 ' NH1' ' HA ' ' A' ' 107' ' ' ASP . 0.0 OUTLIER -128.65 173.6 10.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 0.0 110.317 179.971 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -69.47 -21.21 63.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.118 . . . . 0.0 110.328 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 90' ' ' PHE . . . . . 0.428 ' CE1' ' HB3' ' A' ' 109' ' ' GLU . 22.6 m-85 -139.75 69.72 1.36 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 110.997 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 91' ' ' ALA . . . . . 0.45 ' O ' ' CB ' ' A' ' 84' ' ' ASN . . . -125.54 134.41 52.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.372 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . 0.589 ' CE2' ' HB2' ' A' ' 104' ' ' LEU . 48.2 p90 -127.91 139.42 52.61 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.491 1.119 . . . . 0.0 110.978 -179.943 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 93' ' ' GLU . . . . . 0.47 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 3.6 tt0 -99.01 144.12 28.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.104 . . . . 0.0 110.271 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . 0.502 ' O ' ' HA ' ' A' ' 101' ' ' SER . 1.8 mm? -101.71 126.59 48.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.484 1.115 . . . . 0.0 109.32 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 22.5 mmtt -99.46 123.57 43.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 109.292 -179.944 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -95.03 -176.29 3.79 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 110.999 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . 0.406 ' HG2' ' N ' ' A' ' 98' ' ' ASP . 0.7 OUTLIER -115.05 -53.34 2.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 110.325 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . 0.406 ' N ' ' HG2' ' A' ' 97' ' ' GLN . 5.5 t0 -119.95 34.25 5.29 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.495 1.122 . . . . 0.0 109.291 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 99' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -139.3 -112.05 0.15 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.113 . . . . 0.0 109.344 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 100' ' ' SER . . . . . . . . . . . . . 48.2 t -148.37 -125.38 0.05 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 0.0 110.012 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 101' ' ' SER . . . . . 0.502 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.1 OUTLIER -161.6 128.44 3.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 110.0 179.98 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . 0.56 ' CE2' HG12 ' A' ' 73' ' ' ILE . 37.5 m-85 -96.15 155.49 16.74 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 110.998 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 103' ' ' LEU . . . . . 0.467 HD22 ' CE1' ' A' ' 40' ' ' PHE . 57.6 tp -113.53 95.85 5.57 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 109.304 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . 0.589 ' HB2' ' CE2' ' A' ' 92' ' ' PHE . 42.7 mt -97.32 143.91 27.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -148.22 129.01 14.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.439 1.087 . . . . 0.0 109.289 179.953 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 106' ' ' ALA . . . . . 0.469 ' CB ' ' HB3' ' A' ' 111' ' ' GLU . . . -100.66 171.71 7.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.298 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 107' ' ' ASP . . . . . 0.411 ' HA ' ' NH1' ' A' ' 88' ' ' ARG . 2.6 t70 -83.77 -32.46 25.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.232 -179.951 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 75.3 m -122.73 149.48 44.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 109.977 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 109' ' ' GLU . . . . . 0.431 ' O ' ' N ' ' A' ' 113' ' ' GLU . 16.3 pt-20 -48.71 -41.02 30.54 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 110.289 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.446 ' CG1' ' H ' ' A' ' 111' ' ' GLU . 2.9 p -54.31 -64.66 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 109.285 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . 0.469 ' HB3' ' CB ' ' A' ' 106' ' ' ALA . 5.9 mt-10 -50.2 -22.63 1.8 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.549 1.156 . . . . 0.0 110.256 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 112' ' ' MET . . . . . 0.413 ' O ' ' CD1' ' A' ' 116' ' ' ILE . 2.4 ttp -87.68 -32.73 19.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 110.999 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 113' ' ' GLU . . . . . 0.431 ' N ' ' O ' ' A' ' 109' ' ' GLU . 10.9 pt-20 -84.13 -37.64 21.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 110.281 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -50.13 -69.82 0.1 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.434 1.084 . . . . 0.0 110.301 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 115' ' ' TRP . . . . . . . . . . . . . 80.4 m95 -48.2 -53.44 16.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 108.0 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 116' ' ' ILE . . . . . 0.413 ' CD1' ' O ' ' A' ' 112' ' ' MET . 23.2 mt -41.45 -38.49 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.122 . . . . 0.0 109.27 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 117' ' ' THR . . . . . 0.44 ' O ' ' N ' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -81.51 -43.86 18.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.101 . . . . 0.0 110.412 -179.978 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 118' ' ' ILE . . . . . 0.472 ' CG2' ' N ' ' A' ' 119' ' ' LEU . 0.8 OUTLIER -59.05 -60.85 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.152 . . . . 0.0 109.287 -179.968 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.472 ' N ' ' CG2' ' A' ' 118' ' ' ILE . 78.0 mt -53.89 -42.05 68.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 109.336 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 120' ' ' ASN . . . . . 0.448 ' HA ' ' HB2' ' A' ' 123' ' ' LEU . 53.2 m-20 -66.19 -33.25 75.34 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.348 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . 0.44 ' N ' ' O ' ' A' ' 117' ' ' THR . 5.3 tptt -60.21 -61.13 2.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.521 1.138 . . . . 0.0 109.34 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . 0.56 HG12 ' CG ' ' A' ' 55' ' ' TYR . 4.0 mp -62.72 -32.13 54.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.11 . . . . 0.0 109.301 179.96 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 123' ' ' LEU . . . . . 0.47 ' CD1' ' HB3' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -63.72 -50.96 67.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.298 -179.986 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 35.7 mt-30 -70.56 -35.84 73.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 110.327 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 125' ' ' LEU . . . . . 0.426 ' N ' HD12 ' A' ' 125' ' ' LEU . 0.7 OUTLIER -71.16 -33.67 70.24 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 126' ' ' ASN . . . . . 0.415 ' N ' ' O ' ' A' ' 122' ' ' ILE . 2.3 m-20 -59.47 -34.98 73.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.274 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.2 t80 -67.71 -39.13 84.39 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 0.0 111.018 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -80.8 -25.3 37.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 110.317 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -69.32 -24.46 63.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 109.275 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -79.07 -46.69 17.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.33 -179.957 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 16.6 mmt -65.66 -28.39 69.06 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.52 1.137 . . . . 0.0 111.014 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 132' ' ' GLN . . . . . 0.48 ' CG ' ' N ' ' A' ' 133' ' ' GLU . 2.2 pt20 -76.01 -46.45 29.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.112 . . . . 0.0 110.308 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 133' ' ' GLU . . . . . 0.48 ' N ' ' CG ' ' A' ' 132' ' ' GLN . 0.2 OUTLIER -66.48 -30.17 70.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 110.265 -179.988 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -49.89 -50.24 46.69 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.436 1.085 . . . . 0.0 109.283 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.89 52.61 1.77 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.459 1.099 . . . . 0.0 110.325 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -175.96 -59.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 109.333 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -154.81 -151.92 5.98 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.459 1.099 . . . . 0.0 110.998 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER 56.4 166.93 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.526 0.78 . . . . 0.0 109.298 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -63.76 124.03 20.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.982 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 2.5 p-80 -81.5 159.18 24.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.539 1.149 . . . . 0.0 109.605 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 3.6 pt-20 -100.44 172.09 7.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.257 -179.95 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 61.5 m-20 -42.92 -55.69 3.61 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.152 . . . . 0.0 109.27 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER 174.29 157.78 0.15 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.139 . . . . 0.0 109.293 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 14.9 tt0 -138.63 97.73 3.41 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.526 1.141 . . . . 0.0 110.307 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -62.2 170.41 2.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.141 . . . . 0.0 109.981 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . 160.73 156.22 8.13 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.515 1.134 . . . . 0.0 111.015 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 151.61 39.62 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.437 1.756 . . . . 0.0 110.979 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -46.54 163.37 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 0.0 110.002 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 84.7 p -129.25 -58.51 1.13 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 0.0 109.98 -179.947 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.936 0 O-C-N 124.481 1.113 . . . . 0.0 111.049 179.97 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.002 0 N-CA-C 111.023 -0.831 . . . . 0.0 111.023 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 8.2 t -164.56 -57.2 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 0.769 . . . . 0.0 110.032 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -58.92 163.53 3.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.106 . . . . 0.0 109.987 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 148.89 -145.27 13.43 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.538 1.149 . . . . 0.0 110.964 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 76.22 99.19 0.07 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 0.772 . . . . 0.0 109.996 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 66.7 p -179.75 135.95 0.12 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 110.004 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.421 ' O ' ' CB ' ' A' ' 8' ' ' ALA . . . -147.08 128.61 3.01 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.55 1.156 . . . . 0.0 110.971 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.421 ' CB ' ' O ' ' A' ' 7' ' ' GLY . . . 168.83 170.79 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 0.772 . . . . 0.0 109.308 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -116.27 139.9 49.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 109.338 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 171.77 128.13 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.468 1.105 . . . . 0.0 110.021 -179.966 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.446 ' CD2' ' HB2' ' A' ' 143' ' ' ASP . 0.2 OUTLIER 80.85 135.81 0.06 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 0.0 109.309 -179.959 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -130.73 -133.18 3.49 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.455 1.097 . . . . 0.0 111.065 179.948 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 25.7 t -156.04 124.23 5.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 0.759 . . . . 0.0 110.019 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 3.0 mt-30 -140.07 162.92 34.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 110.348 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 3.7 mttp -124.92 119.25 28.25 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.146 . . . . 0.0 109.359 179.96 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 91.62 97.08 1.29 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.518 1.136 . . . . 0.0 111.052 -179.95 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -117.71 -152.87 9.54 Favored Glycine 0 CA--C 1.53 1.024 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 -179.95 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . 0.472 HD13 ' CD1' ' A' ' 125' ' ' LEU . 1.4 mt -119.43 -174.27 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.502 0.766 . . . . 0.0 109.304 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' THR . . . . . 0.431 ' CB ' ' O ' ' A' ' 18' ' ' ILE . 0.0 OUTLIER 170.91 165.66 0.08 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 110.423 -179.95 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.452 ' HE2' ' CB ' ' A' ' 114' ' ' GLU . 8.1 ttpp -178.51 163.36 1.54 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.463 1.102 . . . . 0.0 109.308 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 22.2 p-80 -154.61 166.07 34.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.561 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 144.68 158.69 7.73 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.559 1.162 . . . . 0.0 110.996 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' TRP . . . . . 0.546 ' CZ2' ' HG3' ' A' ' 63' ' ' GLU . 77.3 m95 -71.27 131.66 43.8 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 108.014 -1.106 . . . . 0.0 108.014 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.567 ' HB3' ' CD1' ' A' ' 45' ' ' PHE . 2.5 tp -132.21 165.0 25.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.418 1.073 . . . . 0.0 109.285 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . 0.442 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 35.0 m-85 -116.74 111.62 20.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 110.983 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -81.2 154.13 26.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 109.306 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -132.35 -124.45 2.55 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.474 1.109 . . . . 0.0 111.028 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . 0.458 ' CG ' ' NH1' ' A' ' 38' ' ' ARG . 40.5 t30 -169.6 -44.73 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.471 0.747 . . . . 0.0 109.313 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.408 ' SD ' ' OE1' ' A' ' 93' ' ' GLU . 0.1 OUTLIER 67.4 141.12 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.552 1.157 . . . . 0.0 111.0 179.983 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 41.8 t30 -179.99 175.22 0.83 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 109.271 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 9.7 m -45.1 -78.08 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.489 1.118 . . . . 0.0 109.984 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -52.01 149.49 5.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.544 1.153 . . . . 0.0 109.289 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.445 ' CG2' ' N ' ' A' ' 34' ' ' SER . 0.4 OUTLIER -80.32 -50.27 17.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.227 -179.947 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.445 ' N ' ' CG2' ' A' ' 33' ' ' ILE . 0.2 OUTLIER -51.57 -21.17 2.34 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.115 . . . . 0.0 110.021 -179.995 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 60.7 t -93.2 -46.44 13.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.129 . . . . 0.0 109.309 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.531 ' CG2' ' CG1' ' A' ' 87' ' ' VAL . 0.4 OUTLIER -40.5 -41.32 1.41 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 110.385 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' MET . . . . . 0.448 ' HG2' ' CG1' ' A' ' 87' ' ' VAL . 2.3 mtt -70.0 -50.51 40.79 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 0.0 110.96 -179.928 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 38' ' ' ARG . . . . . 0.458 ' NH1' ' CG ' ' A' ' 28' ' ' ASN . 10.2 mmm-85 54.62 38.05 29.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.567 1.167 . . . . 0.0 110.31 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 6.0 m 60.97 71.27 0.57 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 110.008 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . . . . . . . . . 1.4 m-30 -38.51 102.31 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 111.007 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.94 144.54 25.16 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.494 1.121 . . . . 0.0 109.321 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . 0.442 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 0.5 OUTLIER -90.03 131.66 35.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.29 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 5.4 mtt-85 -149.72 153.88 37.63 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 110.294 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 44' ' ' PHE . . . . . 0.551 ' CE1' ' HG2' ' A' ' 63' ' ' GLU . 39.5 t80 -83.18 124.04 30.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.12 . . . . 0.0 111.005 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 45' ' ' PHE . . . . . 0.567 ' CD1' ' HB3' ' A' ' 24' ' ' LEU . 18.4 m-85 -109.53 114.48 28.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 111.025 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.465 ' CD2' ' O ' ' A' ' 47' ' ' LEU . 1.7 t-160 -118.4 121.44 40.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.139 . . . . 0.0 109.626 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . 0.465 ' O ' ' CD2' ' A' ' 46' ' ' HIS . 65.8 tp -81.05 137.44 36.03 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.496 1.122 . . . . 0.0 109.317 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 48' ' ' ILE . . . . . 0.421 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -140.73 143.83 28.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.356 179.943 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . 0.589 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 50.8 tt0 -83.24 133.36 35.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 110.266 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.506 ' O ' ' C ' ' A' ' 51' ' ' GLY . 1.6 mm? -54.28 -170.44 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 109.287 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . 0.506 ' C ' ' O ' ' A' ' 50' ' ' LEU . . . -28.7 -52.35 0.12 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.506 1.129 . . . . 0.0 111.013 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 13.0 t0 175.51 70.46 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 0.778 . . . . 0.0 109.303 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 169.53 -88.02 0.09 OUTLIER Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.47 1.106 . . . . 0.0 110.982 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 54' ' ' SER . . . . . 0.477 ' CB ' HD23 ' A' ' 50' ' ' LEU . 11.3 p -62.25 169.07 3.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 0.789 . . . . 0.0 109.993 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 55' ' ' TYR . . . . . 0.589 ' CE1' ' HB2' ' A' ' 49' ' ' GLN . 2.0 m-85 -122.26 161.14 23.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.44 1.088 . . . . 0.0 111.03 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . 0.421 ' ND2' HD13 ' A' ' 50' ' ' LEU . 6.7 m-20 -149.29 129.93 14.05 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.524 1.14 . . . . 0.0 109.336 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.543 HD11 ' CZ3' ' A' ' 115' ' ' TRP . 35.4 tp -92.24 103.63 16.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.541 1.151 . . . . 0.0 109.285 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 2.9 m-20 -98.65 120.66 39.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 109.283 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 59' ' ' PHE . . . . . 0.562 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 24.9 p90 -101.67 128.66 47.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.998 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 60' ' ' TYR . . . . . . . . . . . . . 56.0 m-85 -106.87 168.0 9.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.538 1.149 . . . . 0.0 110.955 -179.947 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 1.9 pttp -72.11 -32.28 66.82 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.13 . . . . 0.0 109.316 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 10.5 m-20 -140.5 173.83 11.12 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 63' ' ' GLU . . . . . 0.551 ' HG2' ' CE1' ' A' ' 44' ' ' PHE . 35.3 mt-10 -52.91 -63.29 1.19 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 110.288 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.443 ' C ' ' O ' ' A' ' 63' ' ' GLU . 0.1 OUTLIER -37.55 102.28 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.132 . . . . 0.0 109.327 -179.987 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.461 ' CG2' ' O ' ' A' ' 63' ' ' GLU . 0.5 OUTLIER -95.91 -143.11 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.5 1.125 . . . . 0.0 109.27 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 6.8 t 77.02 -54.14 0.56 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.496 1.122 . . . . 0.0 109.991 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 34.8 mmtt -58.82 -168.6 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.517 1.136 . . . . 0.0 109.306 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 36.4 mt-10 -76.87 121.47 84.84 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 110.347 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 152.58 41.05 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.484 1.781 . . . . 0.0 110.961 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . 0.492 ' HB2' ' CD2' ' A' ' 59' ' ' PHE . 0.1 OUTLIER -59.35 -31.55 69.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.554 1.159 . . . . 0.0 109.266 -179.945 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.562 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -178.35 170.16 42.13 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.505 1.128 . . . . 0.0 110.993 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -135.12 129.96 34.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 0.768 . . . . 0.0 109.981 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . 0.567 HG12 ' CE2' ' A' ' 102' ' ' TYR . 18.0 mt -82.97 128.5 38.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.308 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -83.37 76.13 9.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 110.961 -179.955 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 75' ' ' LEU . . . . . 0.491 ' HB3' ' CD1' ' A' ' 123' ' ' LEU . 2.9 mt -51.14 -30.08 15.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.542 1.151 . . . . 0.0 109.301 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 10.7 t0 -60.87 -20.09 61.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 0.0 109.251 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 77' ' ' SER . . . . . 0.447 ' O ' ' C ' ' A' ' 78' ' ' CYS . 12.0 m -105.22 -38.16 6.63 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.535 1.147 . . . . 0.0 110.007 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . 0.458 ' HB3' ' CD1' ' A' ' 123' ' ' LEU . 26.8 t -38.37 141.51 0.24 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.493 1.121 . . . . 0.0 108.344 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 2.0 mtp -97.02 -36.78 10.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.115 . . . . 0.0 111.046 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 167.35 171.27 33.2 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.446 1.091 . . . . 0.0 110.997 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 16.5 t -102.75 140.32 21.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.464 0.744 . . . . 0.0 109.312 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . 0.468 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 30.8 m -117.74 164.36 14.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 0.0 109.298 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 27.7 mt-30 -99.44 120.64 39.95 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.475 1.109 . . . . 0.0 110.281 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 84' ' ' ASN . . . . . . . . . . . . . 1.9 t30 -123.04 88.24 2.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.548 1.155 . . . . 0.0 109.291 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 13.5 p30 -94.72 34.71 1.3 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.296 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 1.8 mppt? -101.52 -68.1 0.83 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.273 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . 0.531 ' CG1' ' CG2' ' A' ' 36' ' ' THR . 28.1 m -55.84 -58.41 5.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 0.0 109.25 -179.947 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 88' ' ' ARG . . . . . 0.407 ' H ' ' CG2' ' A' ' 87' ' ' VAL . 0.0 OUTLIER -130.18 147.03 51.86 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.13 . . . . 0.0 110.292 -179.977 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 2.6 mmt180 -49.28 -33.51 13.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 110.293 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 90' ' ' PHE . . . . . . . . . . . . . 21.8 m-85 -128.07 73.03 1.44 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 110.986 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -133.02 129.94 38.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.507 1.129 . . . . 0.0 109.291 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . 0.584 ' CD1' ' O ' ' A' ' 104' ' ' LEU . 2.0 p90 -121.8 143.2 49.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.112 . . . . 0.0 110.991 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 93' ' ' GLU . . . . . 0.468 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 10.4 tt0 -99.24 141.78 31.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.568 1.168 . . . . 0.0 110.296 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . 0.475 HD12 ' CD2' ' A' ' 119' ' ' LEU . 1.9 mm? -100.59 107.11 18.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.278 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.414 ' CG ' HG13 ' A' ' 82' ' ' VAL . 11.6 mmtt -76.41 104.15 6.78 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.489 1.118 . . . . 0.0 109.325 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -91.52 168.61 11.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 111.01 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -102.62 -14.95 16.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 110.312 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -87.45 44.17 1.16 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.31 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 99' ' ' LYS . . . . . 0.492 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.7 OUTLIER 44.77 86.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 109.309 -179.991 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 100' ' ' SER . . . . . 0.492 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 2.2 t 159.9 174.51 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.125 . . . . 0.0 109.998 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 101' ' ' SER . . . . . 0.433 ' CB ' ' OE2' ' A' ' 93' ' ' GLU . 0.3 OUTLIER -164.68 138.86 5.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 109.97 -179.997 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . 0.567 ' CE2' HG12 ' A' ' 73' ' ' ILE . 42.5 m-85 -97.08 166.77 11.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 110.995 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -128.88 100.13 5.56 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.518 1.136 . . . . 0.0 109.3 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . 0.584 ' O ' ' CD1' ' A' ' 92' ' ' PHE . 4.8 mp -103.85 122.55 45.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 109.283 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -127.14 134.81 50.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.324 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 106' ' ' ALA . . . . . 0.464 ' CB ' ' HB3' ' A' ' 111' ' ' GLU . . . -100.73 -179.65 4.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.577 1.173 . . . . 0.0 109.315 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 2.9 t0 -89.47 -28.88 19.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 109.296 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 70.5 m -129.92 155.01 46.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 110.023 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 109' ' ' GLU . . . . . 0.473 ' O ' ' N ' ' A' ' 113' ' ' GLU . 3.7 pt-20 -48.67 -49.5 37.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.575 1.172 . . . . 0.0 110.345 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.435 ' O ' ' HG2' ' A' ' 113' ' ' GLU . 2.2 p -51.9 -65.83 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 0.0 109.299 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . 0.464 ' HB3' ' CB ' ' A' ' 106' ' ' ALA . 3.4 mt-10 -47.83 -25.42 1.28 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.446 1.091 . . . . 0.0 110.29 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 112' ' ' MET . . . . . 0.431 ' HB3' ' O ' ' A' ' 109' ' ' GLU . 1.7 ttp -86.41 -33.36 20.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 111.007 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 113' ' ' GLU . . . . . 0.473 ' N ' ' O ' ' A' ' 109' ' ' GLU . 5.4 pt-20 -80.55 -37.46 31.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.141 . . . . 0.0 110.355 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 114' ' ' GLU . . . . . 0.452 ' CB ' ' HE2' ' A' ' 20' ' ' LYS . 3.5 mt-10 -48.76 -59.62 3.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 110.305 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 115' ' ' TRP . . . . . 0.543 ' CZ3' HD11 ' A' ' 57' ' ' LEU . 92.8 m95 -59.8 -54.79 42.1 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.565 1.166 . . . . 0.0 107.993 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 116' ' ' ILE . . . . . 0.45 ' C ' ' O ' ' A' ' 115' ' ' TRP . 3.6 mt -37.09 -32.68 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 109.266 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 117' ' ' THR . . . . . 0.587 ' O ' ' N ' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -86.44 -65.54 1.0 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 110.389 -179.986 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 118' ' ' ILE . . . . . 0.502 HG23 ' CD1' ' A' ' 119' ' ' LEU . 1.1 mp -40.09 -46.88 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.553 1.158 . . . . 0.0 109.268 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.502 ' CD1' HG23 ' A' ' 118' ' ' ILE . 4.4 mp -59.03 -69.43 0.2 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.311 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 120' ' ' ASN . . . . . 0.56 ' C ' ' OD1' ' A' ' 120' ' ' ASN . 21.9 p30 -56.4 -15.42 4.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 109.309 -179.957 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . 0.587 ' N ' ' O ' ' A' ' 117' ' ' THR . 10.9 tptt -72.19 -60.31 2.29 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.521 1.138 . . . . 0.0 109.291 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . 0.552 HG12 ' CD2' ' A' ' 55' ' ' TYR . 3.2 mp -61.15 -41.06 87.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 0.0 109.314 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 123' ' ' LEU . . . . . 0.491 ' CD1' ' HB3' ' A' ' 75' ' ' LEU . 0.0 OUTLIER -52.0 -32.71 35.02 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 0.0 109.305 179.932 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -84.49 -33.14 23.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 0.0 110.281 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 125' ' ' LEU . . . . . 0.472 ' CD1' HD13 ' A' ' 18' ' ' ILE . 3.3 mt -72.84 -32.26 65.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 1.2 m-20 -63.01 -32.82 74.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 1.5 t80 -68.28 -38.23 81.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 111.001 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 6.0 mt-10 -82.65 -23.67 34.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 110.336 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -71.53 -40.92 69.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 109.318 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -56.84 -45.36 82.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.123 . . . . 0.0 109.298 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 6.7 mmt -70.98 -23.87 62.29 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.442 1.089 . . . . 0.0 111.015 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -79.62 -38.22 34.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.0 110.311 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 133' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -75.3 -34.29 61.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.478 1.111 . . . . 0.0 110.27 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -44.33 -47.99 9.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.289 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 135' ' ' ARG . . . . . 0.404 ' O ' ' C ' ' A' ' 136' ' ' ASN . 1.2 mmt-85 -95.7 -18.93 20.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.532 1.145 . . . . 0.0 110.298 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 136' ' ' ASN . . . . . 0.404 ' C ' ' O ' ' A' ' 135' ' ' ARG . 8.9 t-20 39.53 87.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 109.305 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -72.8 62.41 1.61 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.554 1.158 . . . . 0.0 110.985 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 4.0 t70 -157.45 167.07 31.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 0.762 . . . . 0.0 109.323 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -75.78 75.1 2.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 109.972 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 140' ' ' HIS . . . . . 0.419 ' O ' ' CB ' ' A' ' 141' ' ' GLU . 6.3 m170 66.48 136.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.453 1.096 . . . . 0.0 109.575 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 141' ' ' GLU . . . . . 0.419 ' CB ' ' O ' ' A' ' 140' ' ' HIS . 0.3 OUTLIER 166.22 89.73 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 110.348 -179.984 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 4.1 m-20 -137.15 -175.21 3.97 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 0.0 109.273 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 143' ' ' ASP . . . . . 0.446 ' HB2' ' CD2' ' A' ' 11' ' ' LEU . 1.7 t0 -158.8 -157.55 0.62 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.105 . . . . 0.0 109.274 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 2.0 pm0 -139.09 117.53 12.05 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.453 1.096 . . . . 0.0 110.261 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER 175.62 166.58 0.36 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 109.996 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . 96.72 96.89 1.87 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.479 1.112 . . . . 0.0 111.044 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -173.5 1.59 Allowed 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.522 1.801 . . . . 0.0 111.021 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -179.8 124.81 0.08 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.971 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 54.2 p -170.77 137.2 1.26 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 110.021 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.946 0 O-C-N 124.513 1.133 . . . . 0.0 111.03 179.982 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 N-CA-C 111.015 -0.834 . . . . 0.0 111.015 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.3 t -150.21 170.08 19.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.555 0.797 . . . . 0.0 109.975 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 22.8 p -111.02 -59.27 1.99 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.545 1.153 . . . . 0.0 109.981 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 89.32 138.68 6.87 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.535 1.147 . . . . 0.0 111.036 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 6.7 t -164.92 155.86 14.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 0.785 . . . . 0.0 109.995 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -166.27 151.75 8.48 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 1.12 . . . . 0.0 110.028 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -157.36 82.49 0.15 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.461 1.1 . . . . 0.0 110.968 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.567 ' O ' ' CE2' ' A' ' 127' ' ' PHE . . . -142.75 171.14 14.45 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.459 0.741 . . . . 0.0 109.328 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -73.07 152.44 41.24 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.476 1.11 . . . . 0.0 109.27 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -75.11 69.97 2.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 109.985 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 34.1 mt -120.82 163.28 18.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 109.307 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 131.92 -148.99 19.27 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.534 1.146 . . . . 0.0 110.977 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -143.78 177.9 8.2 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 0.767 . . . . 0.0 109.96 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 14.9 mp0 -54.9 163.39 1.01 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 0.0 110.273 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 13.1 tttm -94.41 131.7 39.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.47 1.106 . . . . 0.0 109.321 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -156.28 -110.89 0.34 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.48 1.112 . . . . 0.0 111.016 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -150.78 131.64 3.61 Favored Glycine 0 CA--C 1.53 1.022 0 N-CA-C 110.955 -0.858 . . . . 0.0 110.955 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . 0.447 ' O ' ' CB ' ' A' ' 19' ' ' THR . 1.5 mt -120.15 -172.92 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.528 0.781 . . . . 0.0 109.281 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' THR . . . . . 0.447 ' CB ' ' O ' ' A' ' 18' ' ' ILE . 0.0 OUTLIER 169.87 167.05 0.06 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 110.426 179.977 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.539 ' HG2' ' CH2' ' A' ' 115' ' ' TRP . 0.0 OUTLIER 179.22 144.48 0.15 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.321 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' HIS . . . . . 0.807 ' CD2' ' CZ ' ' A' ' 44' ' ' PHE . 0.1 OUTLIER -150.22 145.31 26.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.128 . . . . 0.0 109.595 -179.981 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 170.56 175.34 39.22 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.483 1.114 . . . . 0.0 110.992 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' TRP . . . . . 0.453 ' HB3' ' CD ' ' A' ' 42' ' ' ARG . 74.2 m95 -96.43 106.64 18.91 Favored 'General case' 0 C--N 1.324 -0.506 0 N-CA-C 108.05 -1.092 . . . . 0.0 108.05 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.582 ' HB2' ' CD1' ' A' ' 45' ' ' PHE . 8.4 mt -103.0 -177.07 3.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 109.296 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . 0.472 ' HB2' ' CB ' ' A' ' 105' ' ' ALA . 18.3 m-85 -124.42 94.11 4.11 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 110.96 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -77.71 155.56 31.2 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.128 . . . . 0.0 109.301 179.955 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 179.3 -174.16 46.08 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.503 1.127 . . . . 0.0 111.037 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 2.6 p-10 -124.26 132.13 53.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.546 0.792 . . . . 0.0 109.289 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -69.17 167.77 15.46 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.13 . . . . 0.0 110.983 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER 172.76 136.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 1.139 . . . . 0.0 109.298 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 14.1 m -40.89 -64.18 0.57 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.987 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -56.22 107.6 0.38 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.471 1.107 . . . . 0.0 109.32 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.482 HG21 ' N ' ' A' ' 34' ' ' SER . 0.3 OUTLIER -51.82 -30.28 11.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.319 -179.989 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.482 ' N ' HG21 ' A' ' 33' ' ' ILE . 0.1 OUTLIER -63.1 -31.69 72.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.102 . . . . 0.0 110.024 179.977 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 52.8 t -94.25 -44.55 13.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.109 . . . . 0.0 109.351 179.955 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.473 HG22 ' CG1' ' A' ' 87' ' ' VAL . 0.4 OUTLIER -41.24 -53.2 3.25 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.133 . . . . 0.0 110.435 179.963 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' MET . . . . . 0.58 ' HA ' ' CE2' ' A' ' 40' ' ' PHE . 11.2 mtm -60.94 -46.44 90.7 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.13 . . . . 0.0 110.977 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 38' ' ' ARG . . . . . 0.403 ' O ' ' C ' ' A' ' 39' ' ' SER . 3.2 mmm180 46.28 65.75 1.12 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.139 . . . . 0.0 110.307 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 39' ' ' SER . . . . . 0.419 ' O ' ' C ' ' A' ' 40' ' ' PHE . 75.5 m 38.91 57.24 1.92 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.525 1.141 . . . . 0.0 109.99 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.58 ' CE2' ' HA ' ' A' ' 37' ' ' MET . 1.1 m-85 -36.04 103.82 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.14 . . . . 0.0 110.998 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . 0.406 ' O ' ' HA ' ' A' ' 25' ' ' TYR . 0.0 OUTLIER -91.74 164.19 13.81 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.137 . . . . 0.0 109.31 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . 0.453 ' CD ' ' HB3' ' A' ' 23' ' ' TRP . 0.0 OUTLIER -114.93 136.3 53.26 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 1.1 . . . . 0.0 110.304 179.979 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . 0.408 ' CG ' ' O ' ' A' ' 60' ' ' TYR . 0.0 OUTLIER -149.02 164.2 35.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 110.303 -179.989 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 44' ' ' PHE . . . . . 0.807 ' CZ ' ' CD2' ' A' ' 21' ' ' HIS . 4.2 t80 -90.87 130.35 36.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 110.999 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 45' ' ' PHE . . . . . 0.626 ' O ' ' CD2' ' A' ' 21' ' ' HIS . 16.5 m-85 -107.25 119.39 39.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.539 1.149 . . . . 0.0 110.998 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 46' ' ' HIS . . . . . 0.626 ' CD2' ' CE1' ' A' ' 21' ' ' HIS . 14.3 t-160 -101.01 143.55 31.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.135 . . . . 0.0 109.571 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 14.7 tp -117.26 126.96 53.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.281 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 48' ' ' ILE . . . . . 0.425 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.0 OUTLIER -142.14 148.86 19.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 109.334 179.993 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . 0.574 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 40.6 tt0 -96.32 121.25 37.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 110.316 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 1.6 mm? -57.49 169.23 0.68 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.115 . . . . 0.0 109.317 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -81.58 62.27 4.52 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.521 1.138 . . . . 0.0 111.008 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 3.5 t0 -166.05 -47.16 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 0.779 . . . . 0.0 109.305 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 156.71 -35.38 0.58 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.485 1.116 . . . . 0.0 110.995 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 5.6 m -64.21 162.55 14.35 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 0.761 . . . . 0.0 110.036 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 55' ' ' TYR . . . . . 0.574 ' CE1' ' HB2' ' A' ' 49' ' ' GLN . 3.6 m-85 -118.1 147.78 42.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 111.016 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 8.6 m-20 -129.41 126.03 37.88 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.453 1.096 . . . . 0.0 109.314 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.555 HD12 ' CZ3' ' A' ' 115' ' ' TRP . 19.2 tp -92.04 100.9 13.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.154 . . . . 0.0 109.296 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . 0.402 ' O ' ' N ' ' A' ' 46' ' ' HIS . 21.9 m-20 -103.62 123.76 47.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.549 1.155 . . . . 0.0 109.299 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 59' ' ' PHE . . . . . 0.521 ' CE2' ' HB2' ' A' ' 70' ' ' LYS . 37.3 p90 -107.68 142.12 38.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 110.994 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 60' ' ' TYR . . . . . 0.52 ' CZ ' ' HB ' ' A' ' 65' ' ' ILE . 6.8 m-85 -119.23 174.12 6.53 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 110.99 -179.96 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 5.2 ptmt -76.17 -33.84 59.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 0.0 109.274 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -132.21 168.92 17.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.252 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 63' ' ' GLU . . . . . 0.566 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 1.3 mt-10 -59.66 -34.23 72.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 110.299 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 19.0 mttm -65.99 92.04 0.16 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.252 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.52 ' HB ' ' CZ ' ' A' ' 60' ' ' TYR . 0.3 OUTLIER -83.89 -140.07 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 109.296 179.962 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 6.6 t 76.47 -55.29 0.58 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.471 1.107 . . . . 0.0 110.013 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 14.7 mttt -60.5 -169.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 109.363 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 35.6 mt-10 -70.9 119.59 74.12 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 110.24 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 69' ' ' PRO . . . . . 0.436 ' HB3' ' CZ ' ' A' ' 60' ' ' TYR . 18.4 Cg_endo -74.99 160.03 40.68 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.48 1.779 . . . . 0.0 111.019 179.941 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . 0.521 ' HB2' ' CE2' ' A' ' 59' ' ' PHE . 0.0 OUTLIER -68.24 -33.09 73.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.124 . . . . 0.0 109.291 179.999 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -179.28 -150.88 9.27 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.505 1.128 . . . . 0.0 111.029 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 17.9 t -169.26 171.28 8.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 0.768 . . . . 0.0 109.981 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . 0.579 HG12 ' CD2' ' A' ' 102' ' ' TYR . 22.5 mt -125.97 103.56 11.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 109.266 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 9.8 m-85 -63.67 77.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 111.011 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 75' ' ' LEU . . . . . 0.474 ' CD2' HG23 ' A' ' 73' ' ' ILE . 8.0 mt -52.12 -20.97 2.84 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.294 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 36.4 t0 -64.8 -22.83 67.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 58.0 m -105.95 -36.37 7.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.561 1.163 . . . . 0.0 109.96 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 78' ' ' CYS . . . . . . . . . . . . . 2.3 t -43.24 127.63 4.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 0.0 108.304 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 6.4 mtp -86.01 -38.14 18.21 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 111.006 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 174.85 -179.96 45.81 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.512 1.132 . . . . 0.0 110.992 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 15.9 t -110.38 130.5 63.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.536 0.786 . . . . 0.0 109.298 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . 0.472 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 29.1 m -106.34 167.95 3.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 6.4 mt-30 -109.63 132.4 54.17 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.574 1.171 . . . . 0.0 110.31 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 84' ' ' ASN . . . . . 0.493 ' O ' ' CB ' ' A' ' 85' ' ' ASN . 13.6 m-20 -119.91 -88.18 0.62 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 109.277 -179.965 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . 0.493 ' CB ' ' O ' ' A' ' 84' ' ' ASN . 2.7 t-20 81.58 -52.23 0.27 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 109.294 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 9.0 mmmt -42.84 -27.46 0.18 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 0.0 109.27 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . 0.485 ' CG2' ' N ' ' A' ' 88' ' ' ARG . 12.1 m -81.0 -55.46 8.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.487 1.117 . . . . 0.0 109.305 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 88' ' ' ARG . . . . . 0.485 ' N ' ' CG2' ' A' ' 87' ' ' VAL . 27.6 ttm-85 -150.37 144.11 25.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 110.277 -179.955 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 9.4 mtt180 -43.05 107.76 0.09 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 110.266 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 90' ' ' PHE . . . . . . . . . . . . . 13.1 m-85 67.79 73.8 0.31 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.984 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 91' ' ' ALA . . . . . 0.4 ' O ' ' HB2' ' A' ' 84' ' ' ASN . . . -130.64 133.63 46.3 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.452 1.095 . . . . 0.0 109.299 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . 0.586 ' CE2' ' HB3' ' A' ' 104' ' ' LEU . 0.6 OUTLIER -126.43 141.7 51.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.148 . . . . 0.0 110.989 -179.984 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 93' ' ' GLU . . . . . 0.472 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 1.2 tt0 -98.99 143.04 29.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 110.319 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . 0.491 HD12 ' CD2' ' A' ' 119' ' ' LEU . 3.0 mm? -101.08 107.74 19.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.125 . . . . 0.0 109.311 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 20.6 mmtt -76.78 114.7 15.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 96' ' ' MET . . . . . 0.505 ' SD ' ' CE2' ' A' ' 102' ' ' TYR . 0.7 OUTLIER -100.08 149.15 23.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 110.979 -179.992 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 1.2 pt20 -65.04 -14.88 61.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.103 . . . . 0.0 110.338 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 98' ' ' ASP . . . . . 0.427 ' O ' ' HB2' ' A' ' 99' ' ' LYS . 0.3 OUTLIER -91.14 24.14 2.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.438 1.086 . . . . 0.0 109.314 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 99' ' ' LYS . . . . . 0.427 ' HB2' ' O ' ' A' ' 98' ' ' ASP . 0.1 OUTLIER 75.05 -55.39 0.65 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.301 179.996 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 100' ' ' SER . . . . . 0.411 ' O ' ' HB2' ' A' ' 96' ' ' MET . 14.7 m -44.82 169.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.961 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 101' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -165.43 138.77 4.5 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.509 1.131 . . . . 0.0 109.995 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 102' ' ' TYR . . . . . 0.579 ' CD2' HG12 ' A' ' 73' ' ' ILE . 30.0 m-85 -88.94 162.01 16.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 111.023 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 7.1 tp -119.1 94.97 4.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 0.0 109.296 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . 0.586 ' HB3' ' CE2' ' A' ' 92' ' ' PHE . 5.1 mp -93.92 156.68 16.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.545 1.153 . . . . 0.0 109.261 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . 0.472 ' CB ' ' HB2' ' A' ' 25' ' ' TYR . . . -163.19 137.06 5.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 109.308 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 106' ' ' ALA . . . . . 0.462 ' CB ' ' HB3' ' A' ' 111' ' ' GLU . . . -105.93 174.79 5.73 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.314 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 16.9 m-20 -84.57 -28.37 26.63 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.304 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 69.1 m -135.96 156.7 48.36 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.488 1.118 . . . . 0.0 109.983 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 109' ' ' GLU . . . . . 0.465 ' O ' ' N ' ' A' ' 113' ' ' GLU . 5.1 tt0 -45.25 -51.26 11.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 110.311 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 110' ' ' VAL . . . . . 0.405 ' CG1' ' H ' ' A' ' 111' ' ' GLU . 2.7 p -51.24 -62.73 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . 0.462 ' HB3' ' CB ' ' A' ' 106' ' ' ALA . 5.1 mt-10 -51.44 -21.94 2.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.109 . . . . 0.0 110.271 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 112' ' ' MET . . . . . 0.457 ' CA ' ' HB2' ' A' ' 106' ' ' ALA . 3.1 ttp -89.92 -31.91 17.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 0.0 110.992 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 113' ' ' GLU . . . . . 0.465 ' N ' ' O ' ' A' ' 109' ' ' GLU . 6.5 pt-20 -82.38 -36.8 26.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 110.342 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 2.6 mt-10 -51.05 -58.08 7.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 110.289 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 115' ' ' TRP . . . . . 0.555 ' CZ3' HD12 ' A' ' 57' ' ' LEU . 93.2 m95 -62.69 -55.83 23.26 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.009 -1.108 . . . . 0.0 108.009 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 116' ' ' ILE . . . . . 0.457 ' C ' ' O ' ' A' ' 115' ' ' TRP . 3.2 mt -36.04 -34.88 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.493 1.12 . . . . 0.0 109.324 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 117' ' ' THR . . . . . 0.589 ' O ' ' N ' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -81.34 -67.17 0.8 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.441 1.088 . . . . 0.0 110.382 -179.992 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 118' ' ' ILE . . . . . 0.539 HG22 ' CD1' ' A' ' 119' ' ' LEU . 1.1 mp -38.63 -53.3 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 109.297 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 119' ' ' LEU . . . . . 0.539 ' CD1' HG22 ' A' ' 118' ' ' ILE . 2.7 mp -51.25 -65.89 0.48 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 120' ' ' ASN . . . . . 0.601 ' C ' ' OD1' ' A' ' 120' ' ' ASN . 16.3 p30 -62.26 -10.81 11.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 109.297 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . 0.589 ' N ' ' O ' ' A' ' 117' ' ' THR . 0.7 OUTLIER -73.22 -58.69 3.13 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.141 . . . . 0.0 109.338 179.938 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 122' ' ' ILE . . . . . 0.487 ' CG2' ' HB2' ' A' ' 55' ' ' TYR . 5.1 mp -66.04 -30.42 49.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 109.305 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 123' ' ' LEU . . . . . 0.464 HD13 ' N ' ' A' ' 123' ' ' LEU . 0.0 OUTLIER -63.24 -54.22 40.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.388 179.94 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 4.9 mt-30 -66.89 -34.0 76.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.322 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 125' ' ' LEU . . . . . 0.44 HD11 ' N ' ' A' ' 125' ' ' LEU . 6.2 mp -72.2 -38.63 69.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.138 . . . . 0.0 109.289 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 126' ' ' ASN . . . . . 0.435 ' N ' ' O ' ' A' ' 122' ' ' ILE . 1.3 m-20 -53.22 -33.96 55.05 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 109.332 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 127' ' ' PHE . . . . . 0.567 ' CE2' ' O ' ' A' ' 8' ' ' ALA . 9.6 t80 -67.09 -48.0 69.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 111.029 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 8.2 mt-10 -71.54 -25.82 62.39 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.425 1.078 . . . . 0.0 110.307 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -69.18 -26.12 64.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.135 . . . . 0.0 109.293 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -76.36 -44.56 35.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 13.8 mmt -68.83 -17.66 64.04 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.118 . . . . 0.0 110.99 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 132' ' ' GLN . . . . . 0.483 ' O ' ' CG ' ' A' ' 135' ' ' ARG . 9.8 mt-30 -78.83 -32.41 46.15 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.098 . . . . 0.0 110.303 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 133' ' ' GLU . . . . . . . . . . . . . 2.0 mm-40 -92.1 -39.35 11.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 110.289 -179.965 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 20.7 mttt -48.28 -47.6 36.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.343 179.951 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 135' ' ' ARG . . . . . 0.483 ' CG ' ' O ' ' A' ' 132' ' ' GLN . 0.0 OUTLIER -45.27 -25.52 0.39 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 110.286 179.997 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 12.6 t-20 -117.89 81.63 1.7 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.558 1.161 . . . . 0.0 109.276 -179.948 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . 150.05 -50.76 0.54 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.479 1.112 . . . . 0.0 111.037 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -126.2 169.26 13.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 0.78 . . . . 0.0 109.276 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 11.7 m -77.33 119.86 21.55 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 110.049 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 174.76 114.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.564 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -114.4 176.75 4.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.566 1.166 . . . . 0.0 110.321 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 177.73 151.15 0.22 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.533 1.146 . . . . 0.0 109.291 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -87.14 171.92 10.32 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 109.312 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 3.8 tt0 -154.65 129.81 9.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.096 . . . . 0.0 110.294 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -61.51 178.35 0.31 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.453 1.095 . . . . 0.0 110.006 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -106.17 104.19 2.2 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.486 1.116 . . . . 0.0 111.01 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -178.41 4.15 Favored 'Trans proline' 0 C--N 1.359 1.123 0 O-C-N 124.53 1.805 . . . . 0.0 111.007 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -129.85 125.71 36.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.966 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -72.86 143.54 47.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.439 1.087 . . . . 0.0 109.946 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 O-C-N 124.473 1.108 . . . . 0.0 111.026 179.989 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 18' ' ' ILE . . . . . 0.74 ' N ' ' HH ' ' A' ' 55' ' ' TYR . 1.2 mt . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.344 -0.613 . . . . 0.0 109.344 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 19' ' ' THR . . . . . 0.899 ' HA ' HD23 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 170.1 170.04 0.06 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.471 1.107 . . . . 0.0 110.433 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.586 ' HG2' ' CZ2' ' A' ' 115' ' ' TRP . 2.9 tttp 176.0 147.95 0.1 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.332 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 21' ' ' HIS . . . . . 0.467 ' N ' ' HG3' ' A' ' 20' ' ' LYS . 31.1 p-80 -150.34 148.75 29.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.103 . . . . 0.0 109.643 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 165.88 169.74 29.89 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.516 1.135 . . . . 0.0 110.991 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 32.0 m95 -88.92 118.78 28.88 Favored 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 107.966 -1.124 . . . . 0.0 107.966 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.561 HD11 ' CD1' ' A' ' 115' ' ' TRP . 6.1 mt -110.57 -177.89 3.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 25' ' ' TYR . . . . . 0.556 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 4.0 m-85 -124.88 90.99 3.34 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.432 1.082 . . . . 0.0 110.993 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 2.7 ttpt -74.95 150.1 39.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.274 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.02 0 O-C-N 124.513 1.133 . . . . 0.0 111.019 -179.95 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 7.1 mmtt . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.348 -0.612 . . . . 0.0 109.348 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.415 ' HA ' ' O ' ' A' ' 24' ' ' LEU . 8.5 ttt180 -103.88 139.11 39.51 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.491 1.119 . . . . 0.0 110.272 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -148.7 157.13 43.23 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.309 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 44' ' ' PHE . . . . . 0.571 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 60.5 t80 -86.01 107.16 17.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 110.963 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 45' ' ' PHE . . . . . 0.501 ' CD1' ' HB2' ' A' ' 24' ' ' LEU . 14.8 m-85 -90.24 114.57 26.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 111.01 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 2.5 t-80 -111.06 136.13 50.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 109.649 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 47' ' ' LEU . . . . . 0.899 HD23 ' HA ' ' A' ' 19' ' ' THR . 58.4 tp -100.17 136.08 40.61 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.457 1.098 . . . . 0.0 109.276 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 48' ' ' ILE . . . . . 0.427 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -141.35 145.65 24.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 109.315 179.985 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 49' ' ' GLN . . . . . 0.567 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 42.2 tt0 -93.84 115.92 28.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.145 . . . . 0.0 110.29 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.749 HD21 ' CG ' ' A' ' 56' ' ' ASN . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 109.247 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 5.9 p . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 110.016 -0.364 . . . . 0.0 110.016 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 55' ' ' TYR . . . . . 0.74 ' HH ' ' N ' ' A' ' 18' ' ' ILE . 1.9 m-85 -122.51 136.35 54.87 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 111.008 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 56' ' ' ASN . . . . . 0.749 ' CG ' HD21 ' A' ' 50' ' ' LEU . 6.0 m-20 -124.88 131.63 53.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 109.267 -179.942 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.548 HD22 HD21 ' A' ' 119' ' ' LEU . 23.7 tp -94.61 107.87 19.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.283 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 2.5 m-20 -110.91 129.1 55.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 59' ' ' PHE . . . . . 0.456 ' CD2' ' HB2' ' A' ' 70' ' ' LYS . 18.1 p90 -110.5 139.02 46.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 111.035 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 60' ' ' TYR . . . . . 0.535 ' CG ' HG22 ' A' ' 65' ' ' ILE . 6.9 m-85 -115.84 175.0 5.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.122 . . . . 0.0 111.022 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 4.5 pttt -70.09 -30.99 68.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.554 1.159 . . . . 0.0 109.293 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -141.84 -161.45 1.23 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 109.263 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 63' ' ' GLU . . . . . 0.571 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 8.8 mt-10 -79.46 -32.22 42.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.116 . . . . 0.0 110.295 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -63.65 99.04 0.2 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.146 . . . . 0.0 109.285 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 65' ' ' ILE . . . . . 0.548 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.5 OUTLIER -97.32 -142.14 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 109.289 179.957 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 66' ' ' SER . . . . . 0.455 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 1.4 t 81.75 -50.37 0.24 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.967 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 7.8 mttp -72.52 -171.06 0.74 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 109.25 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -72.84 119.98 78.38 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 110.289 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 69' ' ' PRO . . . . . 0.425 ' HB3' ' CZ ' ' A' ' 60' ' ' TYR . 18.2 Cg_endo -74.99 172.17 16.9 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.533 1.807 . . . . 0.0 110.984 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 70' ' ' LYS . . . . . 0.456 ' HB2' ' CD2' ' A' ' 59' ' ' PHE . 0.6 OUTLIER -70.99 -29.8 65.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.255 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . 179.06 172.16 43.04 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.483 1.114 . . . . 0.0 111.013 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.3 p -138.98 137.05 36.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 0.772 . . . . 0.0 109.989 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 73' ' ' ILE . . . . . 0.77 HG22 HD23 ' A' ' 75' ' ' LEU . 6.0 mt -98.27 120.48 47.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 109.265 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 12.4 m-85 -75.97 74.47 2.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.106 . . . . 0.0 111.017 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 75' ' ' LEU . . . . . 0.77 HD23 HG22 ' A' ' 73' ' ' ILE . 6.2 mt -46.62 -30.26 2.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.104 . . . . 0.0 109.261 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 21.5 t0 -54.08 -23.63 14.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 109.328 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 77' ' ' SER . . . . . 0.432 ' O ' ' C ' ' A' ' 78' ' ' CYS . 36.0 m -103.73 -32.24 9.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.132 . . . . 0.0 110.018 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 78' ' ' CYS . . . . . 0.771 ' SG ' HD21 ' A' ' 123' ' ' LEU . 52.9 t -39.6 127.78 1.94 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 108.295 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 1.7 mtp -83.15 -44.56 14.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 111.022 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 175.24 166.87 33.61 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.507 1.13 . . . . 0.0 111.002 179.946 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.776 HG22 ' CD1' ' A' ' 94' ' ' LEU . 46.6 t -101.07 127.82 53.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.526 0.78 . . . . 0.0 109.308 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 82' ' ' VAL . . . . . 0.675 HG22 ' O ' ' A' ' 93' ' ' GLU . 27.8 m -104.7 170.67 1.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.258 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -114.37 111.69 21.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 110.297 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 84' ' ' ASN . . . . . 0.588 ' OD1' HD21 ' A' ' 103' ' ' LEU . 1.6 m120 -75.52 -80.0 0.09 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.088 . . . . 0.0 109.3 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 85' ' ' ASN . . . . . 0.563 ' CB ' ' O ' ' A' ' 84' ' ' ASN . 0.7 OUTLIER 86.83 -43.85 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 109.304 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 9.7 mmtp -52.47 -64.66 0.75 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 109.284 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 87' ' ' VAL . . . . . 0.696 HG21 HD11 ' A' ' 103' ' ' LEU . 20.1 t -48.57 -71.58 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 109.319 -179.967 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -127.23 167.88 15.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.458 1.099 . . . . 0.0 110.309 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 1.5 mmt180 -61.03 -43.79 98.37 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 110.29 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 90' ' ' PHE . . . . . 0.432 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 14.7 m-85 -120.13 74.73 1.05 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 111.025 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -135.41 131.49 36.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.45 1.094 . . . . 0.0 109.279 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 92' ' ' PHE . . . . . 0.558 ' CD1' ' N ' ' A' ' 92' ' ' PHE . 1.0 OUTLIER -125.41 143.31 51.04 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.527 1.142 . . . . 0.0 111.049 179.973 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 93' ' ' GLU . . . . . 0.675 ' O ' HG22 ' A' ' 82' ' ' VAL . 4.2 tt0 -99.71 140.34 34.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.459 1.1 . . . . 0.0 110.337 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 94' ' ' LEU . . . . . 0.776 ' CD1' HG22 ' A' ' 81' ' ' VAL . 3.0 mm? -98.66 112.02 24.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.148 . . . . 0.0 109.317 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 5.7 mmtp -82.95 96.34 8.27 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.327 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 96' ' ' MET . . . . . 0.405 ' HB2' ' O ' ' A' ' 100' ' ' SER . 0.1 OUTLIER -77.35 178.47 7.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 111.002 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -112.67 -14.62 13.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.449 1.093 . . . . 0.0 110.266 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -89.82 39.14 0.94 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 109.222 -179.93 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 99' ' ' LYS . . . . . 0.528 ' O ' ' CB ' ' A' ' 100' ' ' SER . 2.5 mmtt 51.95 88.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.302 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 100' ' ' SER . . . . . 0.528 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 2.5 t 157.39 175.06 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.505 1.128 . . . . 0.0 110.038 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 101' ' ' SER . . . . . 0.437 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 1.0 OUTLIER -164.53 141.25 6.26 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 109.996 -179.96 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 102' ' ' TYR . . . . . 0.501 ' CE2' HG12 ' A' ' 73' ' ' ILE . 60.6 m-85 -100.61 146.67 26.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 111.022 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 103' ' ' LEU . . . . . 0.696 HD11 HG21 ' A' ' 87' ' ' VAL . 0.3 OUTLIER -103.2 100.82 10.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 0.0 109.305 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 104' ' ' LEU . . . . . 0.771 HD22 HD21 ' A' ' 94' ' ' LEU . 4.8 mp -99.43 154.9 17.85 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.511 1.132 . . . . 0.0 109.342 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 105' ' ' ALA . . . . . 0.556 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -161.52 136.23 7.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 109.312 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 106' ' ' ALA . . . . . 0.865 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -104.65 174.36 5.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -80.47 -35.73 34.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.287 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 3.0 m -128.25 160.8 31.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.997 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 109' ' ' GLU . . . . . 0.464 ' O ' ' N ' ' A' ' 113' ' ' GLU . 14.0 pt-20 -50.4 -48.15 56.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.541 1.15 . . . . 0.0 110.339 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.707 HG13 ' H ' ' A' ' 111' ' ' GLU . 2.5 p -52.51 -63.82 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 0.0 109.334 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 111' ' ' GLU . . . . . 0.865 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 3.1 mt-10 -50.17 -22.06 1.56 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 110.297 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 112' ' ' MET . . . . . 0.434 ' HB3' ' O ' ' A' ' 109' ' ' GLU . 1.8 ttp -89.78 -32.68 16.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 110.964 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 113' ' ' GLU . . . . . 0.464 ' N ' ' O ' ' A' ' 109' ' ' GLU . 8.8 pt-20 -80.6 -40.09 26.37 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 110.258 -179.943 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 114' ' ' GLU . . . . . 0.441 ' CB ' ' HE2' ' A' ' 20' ' ' LYS . 2.4 mt-10 -50.58 -57.29 8.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.128 . . . . 0.0 110.344 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 115' ' ' TRP . . . . . 0.586 ' CZ2' ' HG2' ' A' ' 20' ' ' LYS . 60.3 m95 -56.74 -53.74 54.25 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.971 -1.122 . . . . 0.0 107.971 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 116' ' ' ILE . . . . . 0.497 HG12 HG11 ' A' ' 81' ' ' VAL . 45.4 mt -48.24 -28.5 1.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.512 1.133 . . . . 0.0 109.272 -179.945 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 117' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -88.28 -37.45 16.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 0.0 110.434 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 118' ' ' ILE . . . . . 0.677 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -66.13 -65.95 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.47 1.106 . . . . 0.0 109.32 -180.0 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.677 ' N ' HG22 ' A' ' 118' ' ' ILE . 68.3 mt -48.13 -52.58 19.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 109.288 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 120' ' ' ASN . . . . . . . . . . . . . 53.6 m-20 -52.59 -43.52 65.36 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 109.345 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 121' ' ' LYS . . . . . 0.534 ' HD3' HD13 ' A' ' 18' ' ' ILE . 12.4 mttt -53.97 -62.88 1.37 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.282 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 122' ' ' ILE . . . . . 0.581 HG12 ' CD2' ' A' ' 55' ' ' TYR . 3.9 mp -58.03 -34.45 49.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.306 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 123' ' ' LEU . . . . . 0.771 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -63.81 -57.12 10.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.564 1.165 . . . . 0.0 109.297 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -65.91 -42.25 90.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.482 1.114 . . . . 0.0 110.26 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 125' ' ' LEU . . . . . 0.575 ' CD2' HD11 ' A' ' 18' ' ' ILE . 0.4 OUTLIER -65.06 -35.23 80.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.251 -179.973 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 5.7 m-20 -56.28 -32.82 64.92 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.487 1.117 . . . . 0.0 109.28 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.0 t80 -71.26 -43.72 66.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 111.002 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 6.1 mt-10 -77.19 -23.63 51.46 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.52 1.138 . . . . 0.0 110.321 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 129' ' ' ALA . . . . . 0.427 ' N ' ' O ' ' A' ' 125' ' ' LEU . . . . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.456 1.098 . . . . 0.0 109.362 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 18' ' ' ILE . . . . . 0.707 HG22 ' H ' ' A' ' 19' ' ' THR . 2.6 mt . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 19' ' ' THR . . . . . 0.707 ' H ' HG22 ' A' ' 18' ' ' ILE . 0.0 OUTLIER 170.88 170.73 0.07 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 110.418 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.6 ' HG2' ' CZ2' ' A' ' 115' ' ' TRP . 8.7 tttm 177.58 147.75 0.14 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 21' ' ' HIS . . . . . 0.888 ' CE1' ' CE2' ' A' ' 44' ' ' PHE . 0.7 OUTLIER -153.96 137.82 16.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.623 179.938 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 176.56 159.69 22.49 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.52 1.137 . . . . 0.0 111.0 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 45.1 m95 -78.87 104.44 9.5 Favored 'General case' 0 C--N 1.324 -0.517 0 N-CA-C 108.002 -1.11 . . . . 0.0 108.002 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.5 HD21 ' HZ ' ' A' ' 92' ' ' PHE . 2.9 tp -103.72 169.29 8.6 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 25' ' ' TYR . . . . . 0.553 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 65.1 m-85 -115.25 105.39 12.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 110.974 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -105.41 135.23 47.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.134 . . . . 0.0 109.329 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.993 0 O-C-N 124.477 1.11 . . . . 0.0 110.965 -179.962 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 4.9 mttm . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.339 -0.615 . . . . 0.0 109.339 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.553 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 13.0 ttp-105 -93.6 132.82 37.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 110.308 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 13.2 mmt85 -145.66 140.61 27.42 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 110.289 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 44' ' ' PHE . . . . . 0.888 ' CE2' ' CE1' ' A' ' 21' ' ' HIS . 5.4 t80 -72.45 110.84 7.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.526 1.141 . . . . 0.0 110.99 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 45' ' ' PHE . . . . . 0.793 ' HD2' HD21 ' A' ' 57' ' ' LEU . 3.0 m-85 -87.72 118.03 26.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.448 1.093 . . . . 0.0 111.021 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 46' ' ' HIS . . . . . 0.641 ' HB2' ' CE1' ' A' ' 21' ' ' HIS . 7.1 t60 -100.79 144.93 29.16 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 109.61 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 47' ' ' LEU . . . . . 0.484 HD23 ' HA ' ' A' ' 19' ' ' THR . 27.1 tp -123.17 127.47 48.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 0.0 109.312 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 48' ' ' ILE . . . . . 0.412 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -142.14 149.36 19.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 109.328 179.999 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 49' ' ' GLN . . . . . 0.434 ' HB2' ' CZ ' ' A' ' 55' ' ' TYR . 36.3 tt0 -95.64 126.67 41.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 110.234 -179.914 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.524 HD22 ' H ' ' A' ' 50' ' ' LEU . 2.1 mm? . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 0.0 109.291 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 23.6 t . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.971 -0.381 . . . . 0.0 109.971 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 55' ' ' TYR . . . . . 0.648 ' HH ' ' N ' ' A' ' 18' ' ' ILE . 6.7 m-85 -127.39 139.58 52.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 111.004 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 56' ' ' ASN . . . . . 0.481 ' CG ' HD21 ' A' ' 50' ' ' LEU . 9.5 m-20 -120.6 126.09 49.4 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.54 1.15 . . . . 0.0 109.296 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.793 HD21 ' HD2' ' A' ' 45' ' ' PHE . 25.7 tp -91.65 102.15 14.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 109.302 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 22.6 m-20 -102.47 125.74 49.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.47 1.106 . . . . 0.0 109.291 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 59' ' ' PHE . . . . . 0.573 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 28.9 p90 -109.48 128.89 55.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 111.016 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 60' ' ' TYR . . . . . 0.596 ' CG ' HG22 ' A' ' 65' ' ' ILE . 40.1 m-85 -107.39 178.06 4.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.124 . . . . 0.0 110.962 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -82.5 -31.71 29.14 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.449 1.093 . . . . 0.0 109.296 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -137.83 -170.32 2.75 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 63' ' ' GLU . . . . . 0.509 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 1.4 mt-10 -75.28 -33.23 61.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.14 . . . . 0.0 110.312 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 22.3 mttm -65.03 93.41 0.12 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.13 . . . . 0.0 109.329 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 65' ' ' ILE . . . . . 0.596 HG22 ' CG ' ' A' ' 60' ' ' TYR . 0.4 OUTLIER -92.27 -140.92 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.139 . . . . 0.0 109.306 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 66' ' ' SER . . . . . 0.406 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.9 t 78.42 -54.04 0.48 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 1.146 . . . . 0.0 109.953 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 31.6 mmtt -64.72 -168.33 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 0.0 109.294 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -72.42 123.04 89.0 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 110.324 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 167.96 25.9 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.544 1.813 . . . . 0.0 111.02 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 70' ' ' LYS . . . . . 0.458 ' HB2' ' CE1' ' A' ' 59' ' ' PHE . 0.1 OUTLIER -73.58 -30.9 63.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.132 . . . . 0.0 109.274 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.573 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -177.83 -153.5 11.23 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.48 1.112 . . . . 0.0 111.037 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 72' ' ' SER . . . . . 0.42 ' HA ' ' O ' ' A' ' 57' ' ' LEU . 35.2 t -173.48 152.9 2.22 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.475 0.75 . . . . 0.0 110.04 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 73' ' ' ILE . . . . . 0.832 HG22 HD23 ' A' ' 75' ' ' LEU . 11.1 mt -110.18 114.4 46.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.465 1.103 . . . . 0.0 109.275 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 24.8 m-85 -72.97 73.74 1.16 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.547 1.154 . . . . 0.0 110.98 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 75' ' ' LEU . . . . . 0.832 HD23 HG22 ' A' ' 73' ' ' ILE . 9.9 mt -45.73 -31.04 1.81 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 10.0 t0 -49.88 -25.41 3.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.531 1.144 . . . . 0.0 109.335 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 77' ' ' SER . . . . . 0.4 ' O ' ' C ' ' A' ' 78' ' ' CYS . 3.1 m -103.97 -31.78 9.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 0.0 110.015 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 78' ' ' CYS . . . . . 0.777 ' SG ' HD21 ' A' ' 123' ' ' LEU . 53.6 t -41.42 118.01 0.99 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 108.32 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 79' ' ' MET . . . . . 0.417 ' N ' ' O ' ' A' ' 95' ' ' LYS . 2.1 mtp -74.59 -41.73 59.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 111.011 179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 171.25 173.89 38.59 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.528 1.143 . . . . 0.0 111.018 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.711 HG22 ' CD1' ' A' ' 94' ' ' LEU . 46.2 t -106.0 129.85 58.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.488 0.758 . . . . 0.0 109.295 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 82' ' ' VAL . . . . . 0.658 HG22 ' O ' ' A' ' 93' ' ' GLU . 17.1 m -99.47 172.88 1.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 29.6 mt-30 -114.3 124.93 53.21 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.497 1.123 . . . . 0.0 110.328 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 84' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -108.37 -165.48 1.04 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.522 1.139 . . . . 0.0 109.311 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 37.9 t-20 178.41 -39.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.458 1.099 . . . . 0.0 109.296 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.21 -53.15 22.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 109.339 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 21.1 t -59.11 -69.2 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -140.55 171.92 13.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.128 . . . . 0.0 110.267 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.3 -32.76 74.36 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.482 1.113 . . . . 0.0 110.286 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 90' ' ' PHE . . . . . 0.438 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 10.6 m-85 -126.01 76.34 1.58 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.482 1.114 . . . . 0.0 110.996 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -139.35 131.03 27.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 109.27 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 92' ' ' PHE . . . . . 0.539 ' CZ ' ' HB3' ' A' ' 104' ' ' LEU . 6.6 p90 -128.98 142.24 50.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 110.968 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 93' ' ' GLU . . . . . 0.658 ' O ' HG22 ' A' ' 82' ' ' VAL . 2.9 tt0 -99.26 142.53 30.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 110.284 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 94' ' ' LEU . . . . . 0.711 ' CD1' HG22 ' A' ' 81' ' ' VAL . 2.6 mm? -98.85 110.74 23.3 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.505 1.128 . . . . 0.0 109.309 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 95' ' ' LYS . . . . . 0.417 ' O ' ' N ' ' A' ' 79' ' ' MET . 12.9 mmtt -83.15 110.31 17.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 109.321 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 96' ' ' MET . . . . . 0.403 ' HB2' ' O ' ' A' ' 100' ' ' SER . 0.4 OUTLIER -94.58 175.16 6.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 111.017 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -108.15 -16.15 14.33 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.106 . . . . 0.0 110.262 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 2.2 t0 -88.65 41.28 1.01 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 99' ' ' LYS . . . . . 0.511 ' O ' ' CB ' ' A' ' 100' ' ' SER . 2.7 mmtt 48.55 90.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 109.3 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 100' ' ' SER . . . . . 0.511 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 0.9 OUTLIER 158.35 171.04 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.153 . . . . 0.0 109.984 179.976 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 101' ' ' SER . . . . . 0.435 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.3 OUTLIER -165.52 139.47 4.64 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 110.028 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 102' ' ' TYR . . . . . 0.575 ' CE2' HG12 ' A' ' 73' ' ' ILE . 59.3 m-85 -99.37 143.98 29.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.106 . . . . 0.0 111.048 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 35.8 tp -103.84 94.62 5.52 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 109.293 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 104' ' ' LEU . . . . . 0.625 HD21 ' CE2' ' A' ' 45' ' ' PHE . 6.1 mp -92.89 155.18 17.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 109.32 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -161.86 138.2 8.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.306 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 106' ' ' ALA . . . . . 0.754 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -110.05 -178.47 3.53 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.31 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 14.4 m-20 -90.27 -35.0 15.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 109.32 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 69.1 m -124.65 152.02 44.17 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.132 . . . . 0.0 109.994 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 109' ' ' GLU . . . . . 0.447 ' O ' ' HB3' ' A' ' 112' ' ' MET . 12.2 pt-20 -46.76 -47.81 20.65 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.126 . . . . 0.0 110.299 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.761 HG13 ' H ' ' A' ' 111' ' ' GLU . 2.0 p -50.92 -66.74 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 109.283 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 111' ' ' GLU . . . . . 0.761 ' H ' HG13 ' A' ' 110' ' ' VAL . 2.1 mt-10 -46.6 -27.04 1.02 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 110.289 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 112' ' ' MET . . . . . 0.447 ' HB3' ' O ' ' A' ' 109' ' ' GLU . 1.5 ttp -84.64 -32.99 23.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 111.003 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 113' ' ' GLU . . . . . 0.446 ' N ' ' O ' ' A' ' 109' ' ' GLU . 4.7 pt-20 -80.73 -39.68 26.57 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 110.345 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 114' ' ' GLU . . . . . 0.402 ' CB ' ' HE3' ' A' ' 20' ' ' LYS . 3.1 mt-10 -48.33 -54.54 13.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 110.293 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 115' ' ' TRP . . . . . 0.6 ' CZ2' ' HG2' ' A' ' 20' ' ' LYS . 82.1 m95 -61.45 -56.25 22.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.141 . . . . 0.0 108.024 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 116' ' ' ILE . . . . . 0.504 HG12 HG11 ' A' ' 81' ' ' VAL . 23.3 mt -43.53 -29.05 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 109.278 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 117' ' ' THR . . . . . 0.402 ' N ' ' C ' ' A' ' 115' ' ' TRP . 0.9 OUTLIER -89.44 -37.87 14.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.429 1.081 . . . . 0.0 110.379 179.999 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 118' ' ' ILE . . . . . 0.66 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -66.57 -64.56 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.539 1.15 . . . . 0.0 109.302 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.66 ' N ' HG22 ' A' ' 118' ' ' ILE . 69.5 mt -49.0 -53.48 19.76 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 0.0 109.32 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 120' ' ' ASN . . . . . 0.439 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 61.0 m-20 -52.09 -39.78 60.24 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.117 . . . . 0.0 109.304 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 121' ' ' LYS . . . . . 0.508 ' HD3' HD13 ' A' ' 18' ' ' ILE . 14.1 mttt -58.32 -59.32 5.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 0.0 109.276 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 122' ' ' ILE . . . . . 0.561 HG21 HD12 ' A' ' 75' ' ' LEU . 4.3 mp -61.75 -28.09 43.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 123' ' ' LEU . . . . . 0.777 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -71.87 -48.5 45.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.531 1.144 . . . . 0.0 109.323 -179.974 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 4.9 mt-30 -72.2 -42.82 65.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 110.338 179.927 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 125' ' ' LEU . . . . . 0.595 ' CD2' HD11 ' A' ' 18' ' ' ILE . 0.2 OUTLIER -65.2 -31.34 72.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 109.285 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -59.92 -37.6 79.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.277 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 12.0 t80 -69.23 -47.27 65.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.523 1.139 . . . . 0.0 111.013 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 3.5 mt-10 -71.8 -22.42 61.57 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.545 1.153 . . . . 0.0 110.309 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.557 1.161 . . . . 0.0 109.299 -179.995 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 18' ' ' ILE . . . . . 0.751 ' N ' ' HH ' ' A' ' 55' ' ' TYR . 3.0 mt . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 19' ' ' THR . . . . . 0.695 ' H ' HG22 ' A' ' 18' ' ' ILE . 0.0 OUTLIER 170.93 170.19 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 0.0 110.399 -179.993 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.537 ' CB ' ' O ' ' A' ' 19' ' ' THR . 0.0 OUTLIER 161.39 158.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 109.306 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 3.4 p-80 -142.38 -179.85 6.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.598 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 141.78 153.02 5.83 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.514 1.134 . . . . 0.0 110.965 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 24.3 m95 -77.84 130.17 36.32 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.868 HD11 ' CD1' ' A' ' 115' ' ' TRP . 6.4 mt -122.32 -176.52 3.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 0.0 109.315 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 25' ' ' TYR . . . . . 0.77 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 16.3 m-85 -124.96 95.3 4.45 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 1.128 . . . . 0.0 110.998 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -82.61 155.41 24.45 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.504 1.127 . . . . 0.0 109.31 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.008 0 O-C-N 124.518 1.136 . . . . 0.0 111.031 -179.984 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 12.4 mttt . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.491 ' HB2' ' CZ ' ' A' ' 25' ' ' TYR . 49.3 ttp180 -57.43 129.66 42.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.54 1.15 . . . . 0.0 110.28 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -136.12 166.05 24.3 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.482 1.114 . . . . 0.0 110.328 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 44' ' ' PHE . . . . . 0.585 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 4.7 t80 -82.76 143.26 30.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.436 1.085 . . . . 0.0 111.004 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 45' ' ' PHE . . . . . 0.58 ' CD1' ' HB2' ' A' ' 24' ' ' LEU . 21.2 m-85 -132.13 114.55 14.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 110.959 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 3.0 t-160 -115.35 122.19 45.12 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.462 1.102 . . . . 0.0 109.598 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 58.5 tp -85.5 129.03 34.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.321 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 48' ' ' ILE . . . . . 0.445 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.2 OUTLIER -134.99 148.99 28.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 179.978 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 49' ' ' GLN . . . . . 0.527 ' HG3' ' CE1' ' A' ' 55' ' ' TYR . 27.9 tt0 -88.12 136.85 32.78 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.457 1.098 . . . . 0.0 110.321 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.696 HD11 ' ND2' ' A' ' 56' ' ' ASN . 1.6 mm? . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.261 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 54' ' ' SER . . . . . 0.543 ' C ' HD23 ' A' ' 50' ' ' LEU . 53.8 m . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.998 -0.371 . . . . 0.0 109.998 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 55' ' ' TYR . . . . . 0.81 ' HB2' HG21 ' A' ' 122' ' ' ILE . 2.3 m-85 -121.88 167.29 13.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.097 . . . . 0.0 110.938 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 56' ' ' ASN . . . . . 0.696 ' ND2' HD11 ' A' ' 50' ' ' LEU . 9.3 m-20 -154.62 128.57 8.82 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.538 1.149 . . . . 0.0 109.27 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.552 HD22 HD21 ' A' ' 119' ' ' LEU . 12.0 tp -94.02 113.32 25.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 109.246 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 6.5 m-20 -114.48 141.55 47.55 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.313 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 59' ' ' PHE . . . . . 0.504 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 4.2 p90 -123.64 148.98 45.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 111.035 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 60' ' ' TYR . . . . . 0.623 ' CD1' HG22 ' A' ' 65' ' ' ILE . 13.3 m-85 -125.71 171.35 10.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.983 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.1 -22.37 61.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 109.29 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 2.2 p30 -148.52 -179.85 7.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 109.256 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 63' ' ' GLU . . . . . 0.585 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 3.8 mt-10 -67.7 -33.89 75.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.548 1.155 . . . . 0.0 110.259 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 19.7 mttm -63.22 88.46 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.591 1.182 . . . . 0.0 109.318 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 65' ' ' ILE . . . . . 0.623 HG22 ' CD1' ' A' ' 60' ' ' TYR . 0.4 OUTLIER -82.74 -140.29 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.478 1.111 . . . . 0.0 109.298 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 66' ' ' SER . . . . . 0.41 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 4.1 t 79.74 -53.78 0.4 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.983 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 16.8 mttt -66.17 -168.03 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.578 1.174 . . . . 0.0 109.292 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -73.04 124.66 90.93 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 110.338 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 154.31 42.53 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.513 1.796 . . . . 0.0 110.999 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 70' ' ' LYS . . . . . 0.48 ' HB2' ' CD2' ' A' ' 59' ' ' PHE . 0.0 OUTLIER -59.28 -33.43 71.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 0.0 109.277 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.504 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -177.7 159.15 24.85 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.458 1.099 . . . . 0.0 110.996 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 5.2 p -125.46 151.34 46.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 0.742 . . . . 0.0 110.048 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 73' ' ' ILE . . . . . 0.634 HG22 HD12 ' A' ' 75' ' ' LEU . 4.3 mt -112.48 131.16 64.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.259 -179.952 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 13.5 m-85 -86.9 81.17 8.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 111.049 179.965 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 75' ' ' LEU . . . . . 0.634 HD12 HG22 ' A' ' 73' ' ' ILE . 0.3 OUTLIER -53.94 -20.3 5.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 0.0 109.308 -179.977 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 46.7 t0 -71.37 -19.8 62.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 109.29 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 15.3 m -108.67 -29.48 8.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.145 . . . . 0.0 110.004 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 78' ' ' CYS . . . . . 0.843 ' SG ' HD21 ' A' ' 123' ' ' LEU . 53.2 t -43.82 130.15 5.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 108.305 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 3.5 mtp -89.56 -34.76 16.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.99 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 165.52 166.46 24.55 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.571 1.169 . . . . 0.0 111.044 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.664 HG22 ' CD1' ' A' ' 94' ' ' LEU . 17.6 t -98.96 136.97 27.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.511 0.771 . . . . 0.0 109.327 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 82' ' ' VAL . . . . . 0.561 HG22 ' O ' ' A' ' 93' ' ' GLU . 35.0 m -115.0 164.54 11.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.459 1.1 . . . . 0.0 109.317 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 46.5 mt-30 -101.96 128.29 48.44 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.518 1.136 . . . . 0.0 110.34 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 84' ' ' ASN . . . . . 0.55 HD21 HG23 ' A' ' 87' ' ' VAL . 31.2 t30 -127.07 101.42 6.53 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.553 1.158 . . . . 0.0 109.31 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 11.6 t-20 -97.66 19.1 14.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 0.0 109.286 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -85.38 -58.25 2.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.138 . . . . 0.0 109.311 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 87' ' ' VAL . . . . . 0.55 HG23 HD21 ' A' ' 84' ' ' ASN . 59.9 t -65.62 -82.83 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 109.265 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 6.3 mpt_? -109.31 152.12 25.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.557 1.161 . . . . 0.0 110.332 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 1.3 mmt85 -50.11 -23.81 2.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 110.321 179.951 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 90' ' ' PHE . . . . . 0.598 ' CZ ' ' OE1' ' A' ' 109' ' ' GLU . 12.0 m-85 -135.47 71.11 1.43 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.98 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -126.49 129.9 49.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.288 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 92' ' ' PHE . . . . . 0.49 ' CD1' ' N ' ' A' ' 92' ' ' PHE . 3.0 p90 -124.57 142.09 51.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.979 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 93' ' ' GLU . . . . . 0.561 ' O ' HG22 ' A' ' 82' ' ' VAL . 1.4 tt0 -99.39 143.73 29.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 0.0 110.296 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 94' ' ' LEU . . . . . 0.932 HD11 HD13 ' A' ' 119' ' ' LEU . 4.4 mm? -99.51 103.94 15.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.282 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 9.2 mmtt -75.1 103.72 5.39 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.551 1.157 . . . . 0.0 109.287 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 62.6 mmm -94.75 166.39 12.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 110.988 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -96.28 -12.85 23.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.573 1.171 . . . . 0.0 110.258 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -87.35 43.86 1.14 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 0.0 109.298 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 99' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 39.87 65.0 0.78 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.542 1.151 . . . . 0.0 109.298 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 100' ' ' SER . . . . . . . . . . . . . 47.3 m -172.92 166.56 5.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 110.02 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 101' ' ' SER . . . . . 0.425 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 1.4 p -163.37 140.96 7.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.53 1.143 . . . . 0.0 110.019 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 19.6 m-85 -105.0 138.39 41.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 111.005 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 103' ' ' LEU . . . . . 0.445 ' CD1' HG21 ' A' ' 87' ' ' VAL . 0.4 OUTLIER -95.17 98.59 10.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.28 -179.937 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 104' ' ' LEU . . . . . 0.723 HD12 HD21 ' A' ' 94' ' ' LEU . 71.4 mt -98.47 160.04 14.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 105' ' ' ALA . . . . . 0.77 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -162.91 144.79 10.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 109.31 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 106' ' ' ALA . . . . . 0.894 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -111.27 179.04 4.15 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.131 . . . . 0.0 109.344 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 25.0 t0 -83.51 -39.32 20.61 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 109.273 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 4.5 m -124.51 157.73 34.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 109.984 -179.96 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 109' ' ' GLU . . . . . 0.598 ' OE1' ' CZ ' ' A' ' 90' ' ' PHE . 1.0 OUTLIER -48.27 -47.7 36.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 110.312 -179.981 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.674 HG13 ' H ' ' A' ' 111' ' ' GLU . 0.9 OUTLIER -53.47 -67.37 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 109.321 179.96 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 111' ' ' GLU . . . . . 0.894 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 1.3 mt-10 -45.46 -25.31 0.41 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.274 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 112' ' ' MET . . . . . 0.47 ' HB2' ' HB3' ' A' ' 106' ' ' ALA . 2.5 ttp -86.37 -34.66 20.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.439 1.087 . . . . 0.0 110.982 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 113' ' ' GLU . . . . . 0.46 ' N ' ' O ' ' A' ' 110' ' ' VAL . 5.7 pt-20 -79.25 -39.12 33.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 110.318 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -50.43 -52.32 38.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.534 1.146 . . . . 0.0 110.306 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 115' ' ' TRP . . . . . 0.868 ' CD1' HD11 ' A' ' 24' ' ' LEU . 59.5 m95 -62.0 -51.09 69.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.521 1.138 . . . . 0.0 108.045 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 116' ' ' ILE . . . . . 0.45 ' O ' ' ND2' ' A' ' 120' ' ' ASN . 12.4 mt -48.05 -24.04 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.459 1.099 . . . . 0.0 109.316 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 117' ' ' THR . . . . . 0.424 ' O ' ' N ' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -89.32 -43.35 11.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 110.411 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 118' ' ' ILE . . . . . 0.655 ' O ' HD12 ' A' ' 122' ' ' ILE . 0.7 OUTLIER -60.71 -62.48 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.139 . . . . 0.0 109.347 179.977 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.932 HD13 HD11 ' A' ' 94' ' ' LEU . 76.7 mt -50.96 -47.58 61.24 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.446 1.091 . . . . 0.0 109.341 179.947 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 120' ' ' ASN . . . . . 0.45 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 67.9 m-20 -63.5 -33.82 76.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.135 . . . . 0.0 109.278 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 121' ' ' LYS . . . . . 0.597 ' HB3' HD13 ' A' ' 18' ' ' ILE . 0.5 OUTLIER -56.7 -63.31 1.24 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 0.0 109.313 179.987 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 122' ' ' ILE . . . . . 0.81 HG21 ' HB2' ' A' ' 55' ' ' TYR . 5.2 mp -59.56 -36.23 63.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.293 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 123' ' ' LEU . . . . . 0.843 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -62.11 -53.95 48.13 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 179.973 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -67.85 -42.06 81.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 110.245 -179.952 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 125' ' ' LEU . . . . . 0.697 ' CD2' HD11 ' A' ' 18' ' ' ILE . 1.7 mp -65.73 -31.44 72.43 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.477 1.11 . . . . 0.0 109.282 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 126' ' ' ASN . . . . . 0.439 ' N ' ' O ' ' A' ' 122' ' ' ILE . 0.3 OUTLIER -60.49 -34.46 74.09 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 109.262 -179.989 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.0 t80 -68.18 -40.43 82.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.145 . . . . 0.0 111.002 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -79.21 -24.77 42.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 110.276 -179.949 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.282 179.967 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 18' ' ' ILE . . . . . 0.715 HD11 ' CD2' ' A' ' 125' ' ' LEU . 1.1 mt . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 19' ' ' THR . . . . . 0.643 ' H ' HG22 ' A' ' 18' ' ' ILE . 0.0 OUTLIER 166.66 170.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.423 1.077 . . . . 0.0 110.441 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.587 ' HG2' ' CH2' ' A' ' 115' ' ' TRP . 6.2 tttm 178.3 149.84 0.22 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.336 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 13.7 p-80 -150.36 154.22 37.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 0.0 109.575 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 151.51 161.07 9.85 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.503 1.127 . . . . 0.0 111.014 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 23' ' ' TRP . . . . . 0.45 ' HB3' ' CD ' ' A' ' 42' ' ' ARG . 72.3 m95 -71.57 124.51 24.84 Favored 'General case' 0 C--N 1.324 -0.514 0 N-CA-C 108.019 -1.104 . . . . 0.0 108.019 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.475 HD22 ' CD1' ' A' ' 115' ' ' TRP . 7.6 tp -129.91 154.85 46.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.314 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 25' ' ' TYR . . . . . 0.552 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 49.9 m-85 -104.91 119.37 38.86 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.131 . . . . 0.0 110.984 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 2.0 tttm -119.27 140.45 50.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 109.257 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.01 0 O-C-N 124.425 1.078 . . . . 0.0 110.967 -179.977 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 4.5 mmtt . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.552 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 52.1 ttp180 -77.66 122.81 25.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.152 . . . . 0.0 110.268 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 4.2 mtt85 -135.15 160.06 39.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 110.282 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 44' ' ' PHE . . . . . 0.493 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 38.2 t80 -82.92 99.61 9.88 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 111.01 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 45' ' ' PHE . . . . . 0.567 ' CD2' ' HB3' ' A' ' 59' ' ' PHE . 35.9 m-85 -90.61 106.03 18.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.549 1.155 . . . . 0.0 111.01 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 46' ' ' HIS . . . . . 0.427 ' CD2' HD12 ' A' ' 65' ' ' ILE . 0.2 OUTLIER -105.82 128.82 53.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.594 -179.974 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 47' ' ' LEU . . . . . 0.607 HD23 ' HA ' ' A' ' 19' ' ' THR . 64.7 tp -88.32 129.42 35.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 109.271 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 48' ' ' ILE . . . . . 0.425 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -133.91 144.86 34.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 109.303 -179.984 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 49' ' ' GLN . . . . . 0.583 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 48.8 tt0 -84.56 134.83 34.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 110.255 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.591 HD23 ' C ' ' A' ' 54' ' ' SER . 1.4 mm? . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.459 1.099 . . . . 0.0 109.276 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 54' ' ' SER . . . . . 0.591 ' C ' HD23 ' A' ' 50' ' ' LEU . 33.7 p . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.967 -0.383 . . . . 0.0 109.967 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 55' ' ' TYR . . . . . 0.711 ' HH ' ' N ' ' A' ' 18' ' ' ILE . 2.2 m-85 -119.58 166.22 13.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.12 . . . . 0.0 110.964 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 56' ' ' ASN . . . . . 0.523 ' ND2' HD11 ' A' ' 50' ' ' LEU . 6.1 m-20 -153.21 130.27 11.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 109.28 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.724 HD23 HD12 ' A' ' 73' ' ' ILE . 19.9 tp -92.36 103.15 15.62 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.284 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 1.4 m-20 -105.34 132.43 51.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.29 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 59' ' ' PHE . . . . . 0.567 ' HB3' ' CD2' ' A' ' 45' ' ' PHE . 8.7 p90 -112.7 142.04 45.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.55 1.156 . . . . 0.0 111.002 -180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 60' ' ' TYR . . . . . 0.488 ' CE2' ' HB ' ' A' ' 65' ' ' ILE . 27.6 m-85 -115.18 175.41 5.52 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.12 . . . . 0.0 110.973 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 61' ' ' LYS . . . . . 0.43 ' HG2' ' N ' ' A' ' 62' ' ' ASP . 0.0 OUTLIER -73.92 -28.21 61.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.096 . . . . 0.0 109.275 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 62' ' ' ASP . . . . . 0.43 ' N ' ' HG2' ' A' ' 61' ' ' LYS . 0.0 OUTLIER -145.23 -170.66 3.49 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.116 . . . . 0.0 109.31 179.998 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 63' ' ' GLU . . . . . 0.493 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 27.8 mt-10 -73.12 -36.28 66.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 110.287 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 13.5 mttm -65.76 100.05 0.51 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.277 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 65' ' ' ILE . . . . . 0.491 ' O ' ' CB ' ' A' ' 66' ' ' SER . 0.5 OUTLIER -88.69 -141.94 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.106 . . . . 0.0 109.282 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 66' ' ' SER . . . . . 0.491 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.3 t 84.62 -48.91 0.1 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 109.982 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 25.1 mttt -67.83 -163.8 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.273 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.401 ' HA ' ' HD3' ' A' ' 69' ' ' PRO . 0.0 OUTLIER -85.01 131.49 48.62 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 110.245 -179.943 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 69' ' ' PRO . . . . . 0.401 ' HD3' ' HA ' ' A' ' 68' ' ' GLU . 18.4 Cg_endo -74.99 160.78 39.78 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.45 1.763 . . . . 0.0 110.968 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -75.05 -23.79 58.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 109.239 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.407 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . 178.68 -152.23 11.17 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.517 1.136 . . . . 0.0 111.003 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 72' ' ' SER . . . . . 0.416 ' HA ' ' O ' ' A' ' 57' ' ' LEU . 24.5 t -177.15 157.01 1.32 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 0.781 . . . . 0.0 110.0 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 73' ' ' ILE . . . . . 0.871 HG22 HD23 ' A' ' 75' ' ' LEU . 11.6 mt -110.43 114.95 48.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.52 1.137 . . . . 0.0 109.288 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -70.11 76.16 0.5 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 110.989 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 75' ' ' LEU . . . . . 0.871 HD23 HG22 ' A' ' 73' ' ' ILE . 7.9 mt -51.05 -24.71 4.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 109.299 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 43.5 t0 -61.2 -21.0 63.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.125 . . . . 0.0 109.283 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 4.0 m -109.24 -28.51 8.97 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 109.993 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 78' ' ' CYS . . . . . 0.832 ' SG ' HD21 ' A' ' 123' ' ' LEU . 48.6 t -46.35 123.92 5.26 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.509 1.131 . . . . 0.0 108.315 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 2.5 mtp -82.36 -36.0 27.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.554 1.159 . . . . 0.0 111.029 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 80' ' ' GLY . . . . . 0.455 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 167.1 171.6 33.37 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.519 1.137 . . . . 0.0 110.974 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.845 HG22 HD12 ' A' ' 94' ' ' LEU . 63.0 t -104.74 134.78 45.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.451 0.736 . . . . 0.0 109.282 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 82' ' ' VAL . . . . . 0.586 HG22 ' O ' ' A' ' 93' ' ' GLU . 16.9 m -106.73 171.91 1.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 109.27 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 28.0 mt-30 -108.49 115.87 30.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 110.261 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 84' ' ' ASN . . . . . 0.405 ' O ' ' O ' ' A' ' 91' ' ' ALA . 1.6 t-20 -119.15 83.67 2.07 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.146 . . . . 0.0 109.306 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 28.8 t-20 -91.59 35.67 0.95 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 26.5 mmtm -100.68 -67.79 0.84 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 0.0 109.242 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 87' ' ' VAL . . . . . 0.589 HG23 ' H ' ' A' ' 88' ' ' ARG . 20.6 m -54.85 -59.41 2.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.285 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 88' ' ' ARG . . . . . 0.589 ' H ' HG23 ' A' ' 87' ' ' VAL . 3.4 mtt-85 -124.65 154.98 39.92 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.54 1.15 . . . . 0.0 110.322 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 5.4 mpt_? -55.99 -28.13 55.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 110.27 -179.948 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 90' ' ' PHE . . . . . 0.457 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 8.6 m-85 -134.51 70.73 1.44 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.55 1.156 . . . . 0.0 110.953 -179.943 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 91' ' ' ALA . . . . . 0.43 ' HB2' ' HB2' ' A' ' 88' ' ' ARG . . . -125.73 131.5 52.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.318 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 92' ' ' PHE . . . . . 0.574 ' CD1' ' N ' ' A' ' 92' ' ' PHE . 0.9 OUTLIER -126.8 141.93 51.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 111.046 179.962 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 93' ' ' GLU . . . . . 0.586 ' O ' HG22 ' A' ' 82' ' ' VAL . 4.2 tt0 -99.95 145.22 28.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 110.304 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 94' ' ' LEU . . . . . 0.845 HD12 HG22 ' A' ' 81' ' ' VAL . 2.5 mm? -101.2 112.81 25.4 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 109.316 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 20.6 mmtt -84.12 113.37 21.0 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.547 1.154 . . . . 0.0 109.268 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 1.7 mtp -99.28 175.05 6.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 110.974 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -105.87 -13.87 15.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 110.313 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -88.63 40.91 0.99 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.327 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 99' ' ' LYS . . . . . 0.504 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.1 OUTLIER 47.29 85.96 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.135 . . . . 0.0 109.291 179.966 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 100' ' ' SER . . . . . 0.504 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 1.7 m 159.29 171.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.97 -179.956 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 101' ' ' SER . . . . . 0.455 ' CB ' ' O ' ' A' ' 94' ' ' LEU . 1.5 p -165.11 145.49 7.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.445 1.091 . . . . 0.0 110.007 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 102' ' ' TYR . . . . . 0.548 ' HB2' HD23 ' A' ' 94' ' ' LEU . 32.2 m-85 -101.14 150.37 23.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 111.044 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -107.36 97.72 7.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.133 . . . . 0.0 109.302 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 104' ' ' LEU . . . . . 0.718 HD22 HD21 ' A' ' 94' ' ' LEU . 5.0 mp -93.28 157.98 15.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.471 1.107 . . . . 0.0 109.343 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -162.27 147.36 12.6 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 106' ' ' ALA . . . . . 0.727 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -122.17 178.84 4.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.471 1.107 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 22.6 m-20 -88.44 -31.06 18.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.285 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 56.9 m -127.64 159.42 34.75 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 109.98 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 109' ' ' GLU . . . . . 0.444 ' O ' ' N ' ' A' ' 113' ' ' GLU . 8.5 pt-20 -53.95 -44.36 70.65 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.11 . . . . 0.0 110.267 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.694 HG13 ' H ' ' A' ' 111' ' ' GLU . 3.2 p -53.51 -62.74 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 111' ' ' GLU . . . . . 0.727 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 4.9 mt-10 -53.24 -19.54 3.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 110.327 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 112' ' ' MET . . . . . 0.629 ' O ' HD12 ' A' ' 116' ' ' ILE . 2.8 ttp -90.77 -31.39 16.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.437 1.086 . . . . 0.0 110.963 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 113' ' ' GLU . . . . . 0.444 ' N ' ' O ' ' A' ' 109' ' ' GLU . 8.6 pt-20 -86.21 -37.52 18.57 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.154 . . . . 0.0 110.31 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 2.3 mt-10 -47.0 -69.17 0.14 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.265 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 115' ' ' TRP . . . . . 0.587 ' CH2' ' HG2' ' A' ' 20' ' ' LYS . 95.7 m95 -51.3 -51.98 49.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 108.053 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 116' ' ' ILE . . . . . 0.629 HD12 ' O ' ' A' ' 112' ' ' MET . 11.8 mt -43.65 -33.06 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 109.33 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 117' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -88.11 -39.69 14.37 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 110.44 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 118' ' ' ILE . . . . . 0.571 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -63.73 -59.63 3.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.144 . . . . 0.0 109.271 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.673 HD21 HD22 ' A' ' 57' ' ' LEU . 67.2 mt -54.29 -48.86 70.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 1.101 . . . . 0.0 109.301 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 120' ' ' ASN . . . . . 0.441 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 76.9 m-20 -61.64 -31.29 71.38 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 0.0 109.303 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -61.62 -61.63 2.38 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.489 1.118 . . . . 0.0 109.3 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 122' ' ' ILE . . . . . 0.614 HG21 ' HB2' ' A' ' 55' ' ' TYR . 4.4 mp -60.91 -26.14 37.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 0.0 109.277 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 123' ' ' LEU . . . . . 0.832 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -73.83 -53.13 10.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.315 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -68.39 -38.05 80.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 110.364 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 125' ' ' LEU . . . . . 0.715 ' CD2' HD11 ' A' ' 18' ' ' ILE . 0.6 OUTLIER -69.82 -30.74 68.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 179.971 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -61.92 -32.76 73.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.311 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.5 t80 -68.72 -40.06 80.13 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.463 1.102 . . . . 0.0 110.987 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 4.8 mt-10 -79.83 -26.11 40.58 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 110.311 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 180.0 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 18' ' ' ILE . . . . . 0.757 HD11 ' CD2' ' A' ' 125' ' ' LEU . 2.4 mt . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 19' ' ' THR . . . . . 0.678 ' H ' HG22 ' A' ' 18' ' ' ILE . 0.0 OUTLIER 168.64 171.82 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 110.397 179.984 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.562 ' HG2' ' CH2' ' A' ' 115' ' ' TRP . 0.0 OUTLIER 162.75 158.23 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 0.0 109.302 179.96 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 21' ' ' HIS . . . . . 0.423 ' N ' ' HG3' ' A' ' 20' ' ' LYS . 10.8 p-80 -139.96 173.02 11.94 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.562 1.164 . . . . 0.0 109.605 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 148.37 164.92 11.71 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.517 1.136 . . . . 0.0 111.014 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 48.0 m95 -96.01 118.99 33.7 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.97 HD11 ' CD1' ' A' ' 115' ' ' TRP . 7.2 mt -111.08 -176.53 2.98 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.52 1.138 . . . . 0.0 109.325 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 25' ' ' TYR . . . . . 0.759 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 25.5 m-85 -124.66 90.68 3.29 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.418 1.074 . . . . 0.0 110.971 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 4.7 tttm -75.45 156.13 35.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 109.297 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.034 0 O-C-N 124.52 1.137 . . . . 0.0 110.992 -179.982 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.552 ' HB3' ' CE1' ' A' ' 25' ' ' TYR . 0.0 OUTLIER -115.0 153.09 31.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 0.0 110.321 179.969 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -148.49 159.01 44.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 110.323 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 44' ' ' PHE . . . . . 0.598 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 8.7 t80 -83.12 102.79 12.07 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 110.969 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 45' ' ' PHE . . . . . 1.054 ' CD2' HD11 ' A' ' 57' ' ' LEU . 4.4 m-85 -81.8 102.45 10.81 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 111.003 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 46' ' ' HIS . . . . . 0.486 ' ND1' HD12 ' A' ' 65' ' ' ILE . 3.9 t-160 -108.52 122.41 46.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 109.575 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 47' ' ' LEU . . . . . 0.563 HD21 HD11 ' A' ' 122' ' ' ILE . 63.4 tp -90.03 128.97 36.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.14 . . . . 0.0 109.258 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 48' ' ' ILE . . . . . 0.448 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.3 OUTLIER -134.12 148.45 30.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.533 1.146 . . . . 0.0 109.315 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 49' ' ' GLN . . . . . 0.57 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 46.8 tt0 -89.18 135.93 33.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.507 1.129 . . . . 0.0 110.316 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.58 HD23 ' C ' ' A' ' 54' ' ' SER . 1.6 mm? . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.305 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 54' ' ' SER . . . . . 0.58 ' C ' HD23 ' A' ' 50' ' ' LEU . 33.6 p . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.007 -0.368 . . . . 0.0 110.007 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 55' ' ' TYR . . . . . 0.731 ' HH ' ' N ' ' A' ' 18' ' ' ILE . 2.1 m-85 -121.02 172.03 8.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.45 1.094 . . . . 0.0 111.018 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 56' ' ' ASN . . . . . 0.764 ' HA ' HD22 ' A' ' 75' ' ' LEU . 26.7 m-20 -166.52 126.75 1.62 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 109.27 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 1.054 HD11 ' CD2' ' A' ' 45' ' ' PHE . 2.0 tm? -91.26 105.11 17.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 1.103 . . . . 0.0 109.336 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 58' ' ' ASN . . . . . 0.412 ' OD1' ' N ' ' A' ' 58' ' ' ASN . 0.7 OUTLIER -100.3 128.49 46.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 109.262 -179.968 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 59' ' ' PHE . . . . . 0.568 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 38.4 p90 -108.36 128.06 54.42 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 110.958 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 60' ' ' TYR . . . . . 0.439 ' CD1' HG22 ' A' ' 65' ' ' ILE . 29.4 m-85 -106.21 162.94 13.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 110.981 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 61' ' ' LYS . . . . . 0.411 ' HG2' ' N ' ' A' ' 62' ' ' ASP . 0.0 OUTLIER -61.0 -26.45 67.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.265 -179.988 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 62' ' ' ASP . . . . . 0.411 ' N ' ' HG2' ' A' ' 61' ' ' LYS . 6.2 m-20 -145.56 -163.62 1.76 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.259 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 63' ' ' GLU . . . . . 0.781 ' O ' HG23 ' A' ' 65' ' ' ILE . 2.6 mt-10 -77.56 -52.87 8.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 110.311 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 6.0 mtpt -47.58 100.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 65' ' ' ILE . . . . . 0.781 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.5 OUTLIER -91.39 -142.19 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 109.301 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 66' ' ' SER . . . . . 0.452 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 3.0 t 82.21 -51.56 0.22 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.12 . . . . 0.0 109.966 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 12.0 mttm -67.8 -167.13 0.07 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.294 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 33.6 mt-10 -76.82 124.24 87.57 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 110.294 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 140.8 25.68 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.473 1.775 . . . . 0.0 110.981 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 70' ' ' LYS . . . . . 0.499 ' HB2' ' CE1' ' A' ' 59' ' ' PHE . 0.0 OUTLIER -48.16 -33.03 7.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 109.338 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.568 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -174.46 -169.59 36.69 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.516 1.135 . . . . 0.0 111.018 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 7.2 t -159.27 161.95 36.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 0.753 . . . . 0.0 110.005 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 73' ' ' ILE . . . . . 0.824 HG22 ' CD1' ' A' ' 75' ' ' LEU . 7.0 mt -117.21 116.22 51.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.546 1.154 . . . . 0.0 109.33 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 23.6 m-85 -77.85 80.34 4.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 111.023 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 75' ' ' LEU . . . . . 0.824 ' CD1' HG22 ' A' ' 73' ' ' ILE . 0.1 OUTLIER -51.31 -21.61 2.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.296 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 10.6 t70 -62.47 -25.52 68.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.48 1.112 . . . . 0.0 109.268 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 77' ' ' SER . . . . . 0.417 ' O ' ' C ' ' A' ' 78' ' ' CYS . 0.9 OUTLIER -107.24 -33.8 7.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.586 1.178 . . . . 0.0 109.972 -179.985 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 78' ' ' CYS . . . . . 0.903 ' SG ' HD21 ' A' ' 123' ' ' LEU . 24.5 t -40.23 126.07 2.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 108.279 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -84.06 -37.74 21.71 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 111.028 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 80' ' ' GLY . . . . . 0.469 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 167.82 171.01 33.3 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.516 1.135 . . . . 0.0 110.964 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.876 HG22 HD13 ' A' ' 94' ' ' LEU . 45.6 t -104.22 124.15 58.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.484 0.755 . . . . 0.0 109.263 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 82' ' ' VAL . . . . . 0.598 HG22 ' O ' ' A' ' 93' ' ' GLU . 29.7 m -100.14 168.39 1.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.137 . . . . 0.0 109.294 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 23.7 mt-30 -101.64 145.26 29.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 110.339 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 84' ' ' ASN . . . . . 0.476 ' CB ' ' O ' ' A' ' 91' ' ' ALA . 2.1 t-20 -122.34 178.13 5.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 109.336 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 85' ' ' ASN . . . . . 0.421 ' CG ' ' O ' ' A' ' 84' ' ' ASN . 8.6 m120 -174.84 -38.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.312 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 5.1 mmtm -49.16 -54.95 13.99 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 0.0 109.314 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 44.8 t -69.65 -71.84 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.301 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -128.24 155.99 43.67 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.563 1.165 . . . . 0.0 110.256 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -55.96 -57.58 11.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.557 1.161 . . . . 0.0 110.24 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 90' ' ' PHE . . . . . 0.44 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 10.2 m-85 -101.52 81.12 2.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 111.037 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 91' ' ' ALA . . . . . 0.476 ' O ' ' CB ' ' A' ' 84' ' ' ASN . . . -143.84 139.72 29.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.438 1.086 . . . . 0.0 109.321 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 92' ' ' PHE . . . . . 0.595 ' CD1' ' N ' ' A' ' 92' ' ' PHE . 0.5 OUTLIER -133.18 143.01 48.92 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.508 1.13 . . . . 0.0 111.005 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 93' ' ' GLU . . . . . 0.598 ' O ' HG22 ' A' ' 82' ' ' VAL . 2.0 tt0 -99.96 142.43 31.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 110.337 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 94' ' ' LEU . . . . . 0.876 HD13 HG22 ' A' ' 81' ' ' VAL . 1.1 mm? -98.42 105.46 17.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 109.282 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 12.0 mmtt -75.94 100.04 4.73 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.526 1.141 . . . . 0.0 109.334 179.941 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 69.9 mmm -88.69 166.43 14.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.113 . . . . 0.0 110.982 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 97' ' ' GLN . . . . . 0.405 ' O ' ' HG3' ' A' ' 97' ' ' GLN . 0.1 OUTLIER -102.29 -16.66 16.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.452 1.095 . . . . 0.0 110.28 -179.986 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 51.8 m-20 -85.96 44.51 1.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 109.308 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 99' ' ' LYS . . . . . 0.505 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.1 OUTLIER 45.1 87.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.294 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 100' ' ' SER . . . . . 0.505 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 0.3 OUTLIER 158.72 170.73 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.538 1.149 . . . . 0.0 110.008 179.954 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 101' ' ' SER . . . . . 0.447 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.3 OUTLIER -163.31 134.54 4.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.946 -179.999 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 102' ' ' TYR . . . . . 0.509 ' CD2' HG12 ' A' ' 73' ' ' ILE . 26.3 m-85 -94.72 141.83 28.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 0.0 111.043 179.959 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 25.6 tp -101.7 96.61 7.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 1.155 . . . . 0.0 109.311 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 104' ' ' LEU . . . . . 0.642 HD22 ' CZ ' ' A' ' 45' ' ' PHE . 16.3 mt -90.97 153.96 19.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 109.301 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 105' ' ' ALA . . . . . 0.759 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -163.57 129.64 3.17 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 109.332 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 106' ' ' ALA . . . . . 0.838 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -101.62 175.26 5.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 109.264 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -83.06 -36.24 25.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 0.0 109.319 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -121.75 162.95 19.91 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 0.0 109.991 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 109' ' ' GLU . . . . . 0.417 ' HA ' ' HE2' ' A' ' 112' ' ' MET . 0.0 OUTLIER -55.57 -41.04 72.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 110.272 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.593 HG13 ' H ' ' A' ' 111' ' ' GLU . 0.2 OUTLIER -59.47 -70.03 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 -179.999 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 111' ' ' GLU . . . . . 0.838 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 2.6 mt-10 -41.65 -28.05 0.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 110.29 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 112' ' ' MET . . . . . 0.44 ' SD ' ' HA ' ' A' ' 90' ' ' PHE . 3.3 ttp -80.18 -40.29 27.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.143 . . . . 0.0 111.013 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 113' ' ' GLU . . . . . 0.512 ' N ' ' O ' ' A' ' 110' ' ' VAL . 11.6 pt-20 -75.81 -37.89 58.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.141 . . . . 0.0 110.314 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 114' ' ' GLU . . . . . 0.414 ' CB ' ' HE2' ' A' ' 20' ' ' LYS . 2.7 mt-10 -49.61 -63.78 1.01 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.436 1.085 . . . . 0.0 110.321 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 115' ' ' TRP . . . . . 0.97 ' CD1' HD11 ' A' ' 24' ' ' LEU . 84.0 m95 -55.66 -51.75 66.17 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 116' ' ' ILE . . . . . 0.473 HD11 ' HB3' ' A' ' 92' ' ' PHE . 20.3 mt -45.48 -25.85 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 117' ' ' THR . . . . . 0.428 ' O ' ' N ' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -90.9 -40.62 11.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 110.344 -179.966 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 118' ' ' ILE . . . . . 0.644 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -62.61 -62.44 1.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.119 . . . . 0.0 109.315 180.0 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.782 ' O ' HD22 ' A' ' 123' ' ' LEU . 78.5 mt -53.27 -38.74 63.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.309 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 120' ' ' ASN . . . . . 0.463 ' HB2' ' O ' ' A' ' 116' ' ' ILE . 33.6 m-20 -70.58 -34.31 72.04 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.459 1.1 . . . . 0.0 109.314 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 121' ' ' LYS . . . . . 0.558 ' HB3' HD13 ' A' ' 18' ' ' ILE . 0.3 OUTLIER -57.51 -64.36 0.92 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.267 -179.965 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 122' ' ' ILE . . . . . 0.588 HD12 ' O ' ' A' ' 118' ' ' ILE . 4.8 mp -58.08 -26.24 28.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.135 . . . . 0.0 109.307 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 123' ' ' LEU . . . . . 0.903 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.2 OUTLIER -72.74 -56.79 4.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.28 -179.98 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 10.3 mm-40 -65.91 -39.98 91.05 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 110.281 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 125' ' ' LEU . . . . . 0.757 ' CD2' HD11 ' A' ' 18' ' ' ILE . 1.0 OUTLIER -66.54 -30.02 70.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 179.989 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -63.49 -35.21 79.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 3.9 t80 -68.78 -47.32 66.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 110.967 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 7.5 mt-10 -67.93 -24.01 65.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.104 . . . . 0.0 110.31 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 109.3 -179.993 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 18' ' ' ILE . . . . . 0.709 ' N ' ' HH ' ' A' ' 55' ' ' TYR . 11.5 mt . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 19' ' ' THR . . . . . 0.894 ' HA ' HD12 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 170.46 173.33 0.06 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 110.383 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.471 ' N ' ' OG1' ' A' ' 19' ' ' THR . 0.5 OUTLIER -179.29 172.25 1.23 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 109.336 179.985 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 5.5 p-80 -154.04 179.52 8.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.574 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 131.73 168.6 12.16 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.548 1.155 . . . . 0.0 111.041 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 23' ' ' TRP . . . . . 0.483 ' CZ2' ' HG3' ' A' ' 63' ' ' GLU . 77.7 m95 -82.37 151.16 26.77 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.001 -1.111 . . . . 0.0 108.001 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.773 HD11 ' CD1' ' A' ' 115' ' ' TRP . 6.9 mt -144.94 -176.97 5.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.286 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 25' ' ' TYR . . . . . 0.732 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 11.4 m-85 -128.76 88.34 2.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 110.982 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.508 ' HA ' HD23 ' A' ' 104' ' ' LEU . 0.6 OUTLIER -74.82 155.04 37.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 0.0 109.321 179.97 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.959 0 O-C-N 124.533 1.146 . . . . 0.0 111.001 179.962 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 41' ' ' LYS . . . . . 0.417 ' O ' ' HA ' ' A' ' 25' ' ' TYR . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 1.2 ttt180 -103.99 139.17 39.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 110.317 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 6.1 mtt-85 -149.53 155.23 40.01 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.555 1.159 . . . . 0.0 110.301 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 44' ' ' PHE . . . . . 0.515 ' CG ' ' HA ' ' A' ' 63' ' ' GLU . 35.0 t80 -75.43 141.88 43.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 111.022 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 45' ' ' PHE . . . . . 0.765 ' HD2' HD21 ' A' ' 57' ' ' LEU . 6.9 m-85 -126.98 117.66 22.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.98 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 46' ' ' HIS . . . . . 0.601 ' ND1' HD12 ' A' ' 65' ' ' ILE . 1.9 t-160 -124.29 115.84 21.68 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 109.616 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 47' ' ' LEU . . . . . 0.894 HD12 ' HA ' ' A' ' 19' ' ' THR . 1.2 tm? -82.94 130.5 35.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.092 . . . . 0.0 109.247 -179.953 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 48' ' ' ILE . . . . . 0.446 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -131.49 146.38 33.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.277 179.978 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 49' ' ' GLN . . . . . 0.575 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 47.3 tt0 -83.5 135.79 34.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 110.305 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.609 HD11 ' ND2' ' A' ' 56' ' ' ASN . 1.9 mm? . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 54' ' ' SER . . . . . 0.493 ' C ' HD23 ' A' ' 50' ' ' LEU . 73.4 m . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.0 -0.371 . . . . 0.0 110.0 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 55' ' ' TYR . . . . . 0.723 ' CD1' HD11 ' A' ' 47' ' ' LEU . 7.1 m-85 -133.65 158.7 42.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 111.03 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 56' ' ' ASN . . . . . 0.609 ' ND2' HD11 ' A' ' 50' ' ' LEU . 8.8 m-20 -147.26 129.08 15.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.162 . . . . 0.0 109.258 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.765 HD21 ' HD2' ' A' ' 45' ' ' PHE . 39.7 tp -93.04 109.39 20.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.289 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 1.9 m-20 -111.1 122.69 48.52 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 109.334 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 59' ' ' PHE . . . . . 0.552 ' CE1' ' HB2' ' A' ' 70' ' ' LYS . 30.4 p90 -101.29 141.58 33.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.474 1.109 . . . . 0.0 110.979 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 60' ' ' TYR . . . . . 0.519 ' CZ ' ' HB ' ' A' ' 65' ' ' ILE . 18.8 m-85 -112.21 166.72 11.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 0.0 110.961 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 2.3 ptpt -64.71 -30.11 71.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 109.295 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 62' ' ' ASP . . . . . 0.4 ' HA ' ' CH2' ' A' ' 23' ' ' TRP . 15.2 m-20 -147.69 174.11 12.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 109.283 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 63' ' ' GLU . . . . . 0.778 ' O ' HG23 ' A' ' 65' ' ' ILE . 3.1 mt-10 -49.54 -65.21 0.6 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 110.303 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.413 ' C ' ' O ' ' A' ' 63' ' ' GLU . 0.1 OUTLIER -38.93 101.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.326 179.932 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 65' ' ' ILE . . . . . 0.778 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.5 OUTLIER -93.49 -142.44 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.577 1.173 . . . . 0.0 109.264 -179.977 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 66' ' ' SER . . . . . 0.427 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 1.9 t 81.17 -54.66 0.3 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.979 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 9.4 mmtp -58.31 -168.43 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.106 . . . . 0.0 109.343 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -76.63 130.58 76.19 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.482 1.114 . . . . 0.0 110.299 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 159.06 41.87 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.502 1.79 . . . . 0.0 110.998 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 70' ' ' LYS . . . . . 0.552 ' HB2' ' CE1' ' A' ' 59' ' ' PHE . 0.1 OUTLIER -77.66 -28.69 51.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.362 179.926 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.46 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -175.84 170.35 43.26 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.445 1.09 . . . . 0.0 111.0 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 72' ' ' SER . . . . . 0.404 ' HA ' ' O ' ' A' ' 57' ' ' LEU . 1.0 OUTLIER -138.1 156.63 47.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 0.765 . . . . 0.0 110.008 179.988 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 73' ' ' ILE . . . . . 0.891 HG22 HD23 ' A' ' 75' ' ' LEU . 11.2 mt -113.04 103.77 15.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.47 1.106 . . . . 0.0 109.339 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 12.2 m-85 -63.82 76.92 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 110.985 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 75' ' ' LEU . . . . . 0.891 HD23 HG22 ' A' ' 73' ' ' ILE . 11.7 mt -51.87 -23.11 4.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.128 . . . . 0.0 109.279 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 1.7 p30 -62.09 -23.32 66.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.12 . . . . 0.0 109.334 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -106.76 -35.26 7.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 0.0 110.004 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 78' ' ' CYS . . . . . 0.696 ' SG ' HD21 ' A' ' 123' ' ' LEU . 36.9 t -42.34 135.41 2.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.439 1.087 . . . . 0.0 108.327 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 1.2 mmt -95.23 -42.1 8.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 111.041 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 178.6 171.08 41.49 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.479 1.112 . . . . 0.0 110.995 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.896 HG22 ' CD1' ' A' ' 94' ' ' LEU . 34.0 t -107.1 133.8 50.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.493 0.761 . . . . 0.0 109.338 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 82' ' ' VAL . . . . . 0.601 HG22 ' O ' ' A' ' 93' ' ' GLU . 17.4 m -105.06 170.81 1.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.311 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 41.3 mt-30 -108.05 141.69 39.36 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.113 . . . . 0.0 110.335 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 84' ' ' ASN . . . . . 0.441 ' OD1' HG22 ' A' ' 87' ' ' VAL . 9.5 t-20 -143.98 110.48 5.54 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.146 . . . . 0.0 109.298 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 56.8 t-20 -111.51 33.15 4.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 109.327 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 25.5 mmtt -99.23 -68.35 0.81 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.124 . . . . 0.0 109.275 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 87' ' ' VAL . . . . . 0.559 HG23 ' N ' ' A' ' 88' ' ' ARG . 29.6 m -59.62 -56.08 19.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.117 . . . . 0.0 109.259 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 88' ' ' ARG . . . . . 0.559 ' N ' HG23 ' A' ' 87' ' ' VAL . 0.0 OUTLIER -126.47 161.92 26.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 110.296 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 89' ' ' ARG . . . . . 0.577 ' O ' ' CD1' ' A' ' 90' ' ' PHE . 0.9 OUTLIER -69.66 -16.41 63.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.456 1.097 . . . . 0.0 110.266 -179.985 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 90' ' ' PHE . . . . . 0.577 ' CD1' ' O ' ' A' ' 89' ' ' ARG . 22.8 m-85 -143.65 60.57 1.38 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.476 1.11 . . . . 0.0 110.982 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -113.61 129.78 56.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 109.304 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 92' ' ' PHE . . . . . 0.583 ' HB3' HD11 ' A' ' 116' ' ' ILE . 6.6 p90 -124.61 141.46 52.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.546 1.154 . . . . 0.0 110.988 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 93' ' ' GLU . . . . . 0.601 ' O ' HG22 ' A' ' 82' ' ' VAL . 3.7 tt0 -102.65 144.23 31.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 0.0 110.27 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 94' ' ' LEU . . . . . 0.896 ' CD1' HG22 ' A' ' 81' ' ' VAL . 2.2 mm? -100.75 113.72 26.86 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 109.301 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 14.3 mmtt -85.13 110.32 18.9 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 96' ' ' MET . . . . . 0.541 ' SD ' ' CE2' ' A' ' 102' ' ' TYR . 2.7 mtp -95.85 149.91 21.0 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.442 1.089 . . . . 0.0 110.981 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 5.0 pt20 -62.07 -18.07 59.54 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 110.283 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 98' ' ' ASP . . . . . 0.461 ' O ' ' HB2' ' A' ' 99' ' ' LYS . 0.7 OUTLIER -91.79 27.55 2.04 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 109.313 179.981 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 99' ' ' LYS . . . . . 0.461 ' HB2' ' O ' ' A' ' 98' ' ' ASP . 8.6 mttt 70.38 -55.27 0.62 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 0.0 109.29 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 100' ' ' SER . . . . . 0.438 ' O ' ' O ' ' A' ' 99' ' ' LYS . 13.5 p -40.7 163.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 110.007 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 101' ' ' SER . . . . . 0.491 ' CB ' ' O ' ' A' ' 94' ' ' LEU . 1.0 OUTLIER -161.56 152.29 17.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.548 1.155 . . . . 0.0 109.985 180.0 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 102' ' ' TYR . . . . . 0.567 ' CD2' HG12 ' A' ' 73' ' ' ILE . 25.9 m-85 -107.58 147.47 30.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 110.994 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 103' ' ' LEU . . . . . 0.428 ' HA ' HD23 ' A' ' 103' ' ' LEU . 0.1 OUTLIER -108.53 105.36 14.96 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 179.967 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 104' ' ' LEU . . . . . 0.72 HD22 ' CZ ' ' A' ' 45' ' ' PHE . 43.9 mt -111.81 164.43 13.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.279 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 105' ' ' ALA . . . . . 0.732 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -163.11 138.53 6.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 109.28 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 106' ' ' ALA . . . . . 0.887 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -107.35 172.44 6.83 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.506 1.129 . . . . 0.0 109.293 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -78.52 -42.72 28.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 109.279 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 45.1 t -121.28 151.96 39.45 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.117 . . . . 0.0 110.033 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 109' ' ' GLU . . . . . 0.455 ' O ' ' N ' ' A' ' 113' ' ' GLU . 10.5 pt-20 -43.67 -45.88 7.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 110.28 -179.947 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.748 HG13 ' H ' ' A' ' 111' ' ' GLU . 2.1 p -52.7 -65.6 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 109.293 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 111' ' ' GLU . . . . . 0.887 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 3.0 mt-10 -49.8 -22.37 1.42 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 0.0 110.321 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 112' ' ' MET . . . . . 0.512 ' HB2' ' HB3' ' A' ' 106' ' ' ALA . 3.7 ttp -88.93 -30.63 18.68 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 110.967 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 113' ' ' GLU . . . . . 0.455 ' N ' ' O ' ' A' ' 109' ' ' GLU . 9.9 pt-20 -84.73 -39.61 18.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.09 . . . . 0.0 110.345 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 4.1 mt-10 -46.26 -60.12 2.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.297 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 115' ' ' TRP . . . . . 0.773 ' CD1' HD11 ' A' ' 24' ' ' LEU . 83.4 m95 -58.07 -54.97 40.95 Favored 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 116' ' ' ILE . . . . . 0.583 HD11 ' HB3' ' A' ' 92' ' ' PHE . 13.5 mt -42.52 -35.6 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 117' ' ' THR . . . . . 0.415 ' O ' ' HB2' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -85.57 -39.74 17.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 110.438 -179.996 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 118' ' ' ILE . . . . . 0.616 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.8 OUTLIER -62.57 -60.93 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.309 179.96 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.616 ' N ' HG22 ' A' ' 118' ' ' ILE . 71.5 mt -54.26 -43.72 71.21 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 120' ' ' ASN . . . . . 0.408 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 44.8 m-20 -61.42 -43.69 98.42 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.316 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 121' ' ' LYS . . . . . 0.415 ' HB2' ' O ' ' A' ' 117' ' ' THR . 6.3 tptt -52.1 -60.66 2.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 122' ' ' ILE . . . . . 0.628 HG21 ' HB2' ' A' ' 55' ' ' TYR . 3.5 mp -59.33 -36.49 64.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 123' ' ' LEU . . . . . 0.696 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -61.23 -56.28 22.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 109.272 -179.997 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 3.6 mt-30 -63.42 -47.68 80.94 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 1.14 . . . . 0.0 110.288 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 125' ' ' LEU . . . . . 0.421 ' O ' ' N ' ' A' ' 128' ' ' GLU . 2.4 mp -58.86 -44.51 91.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 1.155 . . . . 0.0 109.331 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 4.1 m-20 -47.78 -35.91 10.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.326 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.2 t80 -73.04 -30.01 63.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 111.014 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 128' ' ' GLU . . . . . 0.421 ' N ' ' O ' ' A' ' 125' ' ' LEU . 16.4 mt-10 -83.28 -21.36 33.29 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 110.315 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 179.999 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 18' ' ' ILE . . . . . 0.826 ' N ' ' HH ' ' A' ' 55' ' ' TYR . 1.2 mt . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.347 -0.612 . . . . 0.0 109.347 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 19' ' ' THR . . . . . 0.7 ' HA ' HD23 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 169.0 165.8 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 110.44 -179.999 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.565 ' HG2' ' CH2' ' A' ' 115' ' ' TRP . 9.3 tttm -178.98 150.62 0.48 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 109.252 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 33.8 p-80 -149.06 136.67 20.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.14 . . . . 0.0 109.586 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 174.31 177.42 43.45 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.511 1.132 . . . . 0.0 110.935 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 25.9 m95 -104.49 114.21 28.29 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.005 -1.109 . . . . 0.0 108.005 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.928 HD11 ' CD1' ' A' ' 115' ' ' TRP . 6.1 mt -108.81 177.15 4.86 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.544 1.153 . . . . 0.0 109.269 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 25' ' ' TYR . . . . . 0.641 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 3.0 m-85 -116.52 92.62 3.93 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 110.989 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 2.8 ttpp -77.37 152.58 34.36 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.492 1.12 . . . . 0.0 109.302 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.002 0 O-C-N 124.442 1.089 . . . . 0.0 111.011 179.988 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.428 ' HA ' ' O ' ' A' ' 24' ' ' LEU . 43.9 ttp180 -89.02 135.01 33.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 110.276 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -145.38 162.78 36.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.452 1.095 . . . . 0.0 110.327 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 44' ' ' PHE . . . . . 0.611 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 12.6 t80 -90.52 102.64 15.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 111.017 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 45' ' ' PHE . . . . . 1.028 ' CD2' HD11 ' A' ' 57' ' ' LEU . 3.8 m-85 -81.92 102.28 10.79 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 110.976 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 46' ' ' HIS . . . . . 0.504 ' ND1' HD12 ' A' ' 65' ' ' ILE . 2.1 t-160 -108.15 114.05 27.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 109.593 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 47' ' ' LEU . . . . . 0.7 HD23 ' HA ' ' A' ' 19' ' ' THR . 54.4 tp -81.0 134.76 35.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.43 1.082 . . . . 0.0 109.253 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 48' ' ' ILE . . . . . 0.451 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.2 OUTLIER -139.05 148.09 24.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 109.322 179.967 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 49' ' ' GLN . . . . . 0.585 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 49.3 tt0 -87.94 133.03 34.02 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.134 . . . . 0.0 110.254 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.67 HD23 ' C ' ' A' ' 54' ' ' SER . 1.3 mm? . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 0.0 109.28 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 54' ' ' SER . . . . . 0.67 ' C ' HD23 ' A' ' 50' ' ' LEU . 68.9 m . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.014 -0.365 . . . . 0.0 110.014 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 55' ' ' TYR . . . . . 0.826 ' HH ' ' N ' ' A' ' 18' ' ' ILE . 1.7 m-85 -118.72 169.6 9.69 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.496 1.123 . . . . 0.0 111.047 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 56' ' ' ASN . . . . . 0.704 ' HA ' HD22 ' A' ' 75' ' ' LEU . 25.0 m-20 -164.44 124.4 2.0 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 1.028 HD11 ' CD2' ' A' ' 45' ' ' PHE . 2.5 tm? -91.24 113.45 25.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.29 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 19.1 m-20 -106.16 120.22 41.25 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 59' ' ' PHE . . . . . 0.552 ' CE1' ' HB2' ' A' ' 70' ' ' LYS . 29.9 p90 -92.82 122.28 35.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 111.013 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 60' ' ' TYR . . . . . . . . . . . . . 71.8 m-85 -105.82 164.13 12.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.129 . . . . 0.0 111.012 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 1.8 ttpt -73.25 -34.0 65.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.46 1.1 . . . . 0.0 109.284 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -137.23 178.34 7.16 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.119 . . . . 0.0 109.283 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 63' ' ' GLU . . . . . 0.842 ' O ' HG23 ' A' ' 65' ' ' ILE . 2.7 mt-10 -63.61 -63.54 1.15 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 110.272 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.419 ' C ' ' O ' ' A' ' 63' ' ' GLU . 17.9 mttm -38.99 98.77 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 109.299 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 65' ' ' ILE . . . . . 0.842 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.5 OUTLIER -92.7 -140.58 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.307 -179.985 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 66' ' ' SER . . . . . 0.469 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.9 t 82.83 -51.02 0.17 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 1.127 . . . . 0.0 109.997 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 21.9 mttt -64.65 -165.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 11.0 mt-10 -83.48 128.81 62.62 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.554 1.159 . . . . 0.0 110.317 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 164.88 32.37 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.504 1.791 . . . . 0.0 110.967 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 70' ' ' LYS . . . . . 0.552 ' HB2' ' CE1' ' A' ' 59' ' ' PHE . 2.8 mmpt? -71.77 -16.74 62.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.335 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.545 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . 176.45 -145.02 7.25 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.453 1.096 . . . . 0.0 111.051 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 29.1 t 176.89 151.85 0.18 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.563 0.802 . . . . 0.0 109.997 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 73' ' ' ILE . . . . . 0.814 HG22 ' CD1' ' A' ' 75' ' ' LEU . 7.4 mt -108.98 113.15 43.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 74' ' ' PHE . . . . . 0.531 ' CD1' ' N ' ' A' ' 74' ' ' PHE . 2.3 m-30 -76.35 80.56 3.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 110.957 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 75' ' ' LEU . . . . . 0.814 ' CD1' HG22 ' A' ' 73' ' ' ILE . 0.2 OUTLIER -51.58 -22.32 3.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 109.286 179.994 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 50.1 t0 -66.68 -16.28 64.1 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 109.283 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -114.51 -34.44 5.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 110.027 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 78' ' ' CYS . . . . . 0.636 ' HB3' HD11 ' A' ' 123' ' ' LEU . 3.8 t -43.73 137.75 2.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 108.274 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 3.2 mtp -94.72 -37.19 11.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 111.021 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 80' ' ' GLY . . . . . 0.423 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 168.26 172.14 34.89 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.516 1.135 . . . . 0.0 110.952 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.871 HG22 ' CD1' ' A' ' 94' ' ' LEU . 18.5 t -104.03 130.45 54.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.471 0.748 . . . . 0.0 109.284 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 82' ' ' VAL . . . . . 0.625 HG22 ' O ' ' A' ' 93' ' ' GLU . 25.0 m -104.88 168.68 2.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.291 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 59.7 mt-30 -104.62 141.92 35.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.319 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 84' ' ' ASN . . . . . 0.414 ' O ' ' O ' ' A' ' 91' ' ' ALA . 0.4 OUTLIER -161.2 78.35 0.58 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.14 . . . . 0.0 109.317 179.976 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 1.9 m-20 -92.14 27.94 2.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.279 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 12.2 mmmt -102.26 -47.35 4.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.122 . . . . 0.0 109.3 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 87' ' ' VAL . . . . . 0.575 HG23 ' N ' ' A' ' 88' ' ' ARG . 26.8 m -60.0 -57.81 10.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.138 . . . . 0.0 109.323 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 88' ' ' ARG . . . . . 0.575 ' N ' HG23 ' A' ' 87' ' ' VAL . 20.6 ttm-85 -142.29 144.27 33.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 110.302 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 89' ' ' ARG . . . . . 0.411 ' HB3' ' CD2' ' A' ' 90' ' ' PHE . 18.5 mtt-85 -45.31 107.81 0.11 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.549 1.156 . . . . 0.0 110.31 179.95 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 90' ' ' PHE . . . . . 0.449 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 12.6 m-85 68.23 68.63 0.32 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.544 1.152 . . . . 0.0 111.018 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 91' ' ' ALA . . . . . 0.414 ' O ' ' O ' ' A' ' 84' ' ' ASN . . . -125.16 130.51 52.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.332 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 92' ' ' PHE . . . . . 0.758 ' HB3' HD11 ' A' ' 116' ' ' ILE . 0.5 OUTLIER -124.11 141.59 51.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 111.003 179.998 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 93' ' ' GLU . . . . . 0.625 ' O ' HG22 ' A' ' 82' ' ' VAL . 8.5 tt0 -99.73 145.09 28.05 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 110.278 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 94' ' ' LEU . . . . . 0.871 ' CD1' HG22 ' A' ' 81' ' ' VAL . 1.0 OUTLIER -103.72 112.46 25.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.148 . . . . 0.0 109.282 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 7.7 mmtt -82.74 129.02 34.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.556 1.16 . . . . 0.0 109.317 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 96' ' ' MET . . . . . 0.506 ' SD ' ' CE2' ' A' ' 102' ' ' TYR . 3.1 mtp -112.58 177.47 4.62 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.562 1.164 . . . . 0.0 111.001 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -111.43 -12.92 13.95 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.296 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 8.3 m-20 -91.8 28.28 1.84 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.135 . . . . 0.0 109.28 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 99' ' ' LYS . . . . . 0.521 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.5 OUTLIER 60.25 89.12 0.07 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.104 . . . . 0.0 109.299 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 100' ' ' SER . . . . . 0.521 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 0.9 OUTLIER 157.72 168.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 109.977 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 101' ' ' SER . . . . . 0.47 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.3 OUTLIER -164.96 149.43 9.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 109.985 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 102' ' ' TYR . . . . . 0.565 ' CD2' HG12 ' A' ' 73' ' ' ILE . 24.5 m-85 -108.24 143.09 37.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 111.01 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -103.16 105.0 15.2 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.117 . . . . 0.0 109.306 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 104' ' ' LEU . . . . . 0.672 HD22 ' CZ ' ' A' ' 45' ' ' PHE . 36.8 mt -99.9 160.2 14.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 109.321 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 105' ' ' ALA . . . . . 0.641 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -163.61 136.06 5.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 1.097 . . . . 0.0 109.286 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 106' ' ' ALA . . . . . 0.784 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -108.96 172.68 6.7 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 109.281 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 10.6 t70 -79.47 -33.85 41.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.331 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 3.5 m -127.94 158.87 36.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 110.024 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 109' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -51.06 -40.29 57.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 110.276 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.609 HG13 ' H ' ' A' ' 111' ' ' GLU . 7.7 p -59.12 -59.97 3.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.352 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 111' ' ' GLU . . . . . 0.784 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 11.6 mt-10 -56.09 -16.81 5.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 0.0 110.325 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 112' ' ' MET . . . . . 0.499 ' O ' HD12 ' A' ' 116' ' ' ILE . 3.2 ttp -90.57 -33.42 15.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.151 . . . . 0.0 111.011 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 113' ' ' GLU . . . . . . . . . . . . . 10.2 pt-20 -84.28 -35.4 23.38 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 0.0 110.259 -179.945 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -51.28 -64.79 0.7 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.547 1.154 . . . . 0.0 110.336 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 115' ' ' TRP . . . . . 0.928 ' CD1' HD11 ' A' ' 24' ' ' LEU . 93.2 m95 -55.66 -51.93 65.56 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.554 1.159 . . . . 0.0 108.029 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 116' ' ' ILE . . . . . 0.758 HD11 ' HB3' ' A' ' 92' ' ' PHE . 22.7 mt -45.5 -27.09 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.128 . . . . 0.0 109.31 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 117' ' ' THR . . . . . 0.416 ' N ' ' C ' ' A' ' 115' ' ' TRP . 0.9 OUTLIER -90.76 -40.73 11.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.107 . . . . 0.0 110.363 -179.964 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 118' ' ' ILE . . . . . 0.657 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.6 OUTLIER -61.6 -63.38 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.317 179.991 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.657 ' N ' HG22 ' A' ' 118' ' ' ILE . 78.7 mt -50.59 -46.57 57.98 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.535 1.147 . . . . 0.0 109.3 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 120' ' ' ASN . . . . . 0.499 ' OD1' HG23 ' A' ' 81' ' ' VAL . 23.5 m-20 -63.19 -36.22 82.9 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.125 . . . . 0.0 109.308 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 121' ' ' LYS . . . . . 0.408 ' HB2' ' O ' ' A' ' 118' ' ' ILE . 0.2 OUTLIER -55.5 -67.51 0.28 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.404 1.065 . . . . 0.0 109.325 179.973 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 122' ' ' ILE . . . . . 0.543 HG12 ' CD2' ' A' ' 55' ' ' TYR . 3.4 mp -54.49 -22.71 9.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 109.329 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 123' ' ' LEU . . . . . 0.636 HD11 ' HB3' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -76.57 -53.31 8.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 109.288 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 9.3 mt-30 -67.23 -40.31 86.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.547 1.154 . . . . 0.0 110.301 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 125' ' ' LEU . . . . . 0.82 ' CD2' HD11 ' A' ' 18' ' ' ILE . 0.2 OUTLIER -64.55 -33.6 76.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 109.306 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -61.89 -32.61 73.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.557 1.16 . . . . 0.0 109.296 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 6.3 t80 -68.6 -47.94 65.42 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.463 1.102 . . . . 0.0 111.014 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 5.6 mt-10 -68.39 -25.21 64.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 110.319 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 109.283 -179.984 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 18' ' ' ILE . . . . . 0.582 HG22 HG13 ' A' ' 118' ' ' ILE . 40.6 mt . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 18.1 p -148.89 163.49 37.3 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 110.416 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.522 ' HE3' ' CE2' ' A' ' 115' ' ' TRP . 16.5 tttp -173.15 158.81 3.75 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.5 1.125 . . . . 0.0 109.29 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 41.2 p-80 -152.37 143.93 23.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.438 1.086 . . . . 0.0 109.604 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 171.84 160.68 20.94 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.54 1.15 . . . . 0.0 110.985 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 44.4 m95 -83.68 112.24 19.87 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 108.033 -1.099 . . . . 0.0 108.033 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.733 HD11 ' CD1' ' A' ' 115' ' ' TRP . 9.1 mt -104.61 -176.59 3.12 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.113 . . . . 0.0 109.306 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 25' ' ' TYR . . . . . 0.533 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 6.6 m-85 -128.25 91.69 3.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 110.981 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -76.31 155.79 33.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.273 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.993 0 O-C-N 124.495 1.122 . . . . 0.0 111.017 179.982 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 34.4 ttp180 -109.39 122.19 46.83 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 110.294 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 2.9 mtm-85 -130.35 162.25 29.49 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.547 1.154 . . . . 0.0 110.304 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 44' ' ' PHE . . . . . 0.548 ' CE1' ' HG2' ' A' ' 63' ' ' GLU . 44.2 t80 -87.64 106.01 17.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 0.0 110.99 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 45' ' ' PHE . . . . . 0.495 ' HE2' HD11 ' A' ' 73' ' ' ILE . 11.1 m-85 -93.86 111.93 23.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 1.153 . . . . 0.0 111.023 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 46' ' ' HIS . . . . . 0.652 ' O ' HD12 ' A' ' 57' ' ' LEU . 2.0 t-80 -106.34 143.29 34.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.55 1.157 . . . . 0.0 109.585 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 47' ' ' LEU . . . . . 0.441 ' N ' ' CD2' ' A' ' 46' ' ' HIS . 20.6 tp -102.64 133.77 47.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 109.289 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 48' ' ' ILE . . . . . 0.439 HG21 ' ND2' ' A' ' 58' ' ' ASN . 0.0 OUTLIER -141.3 143.27 28.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.268 -179.969 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 49' ' ' GLN . . . . . 0.51 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 11.4 tt0 -94.58 124.45 38.62 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.108 . . . . 0.0 110.279 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.556 HD22 ' H ' ' A' ' 50' ' ' LEU . 1.4 mm? . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 109.292 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.454 -0.253 0 N-CA-C 109.979 -0.378 . . . . 0.0 109.979 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 55' ' ' TYR . . . . . 0.743 ' HB2' HG21 ' A' ' 122' ' ' ILE . 1.9 m-85 -129.75 156.89 43.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.438 1.086 . . . . 0.0 111.024 -179.951 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 22.8 m-20 -143.75 125.21 14.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 109.292 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.829 HD22 HD21 ' A' ' 119' ' ' LEU . 40.7 tp -92.14 103.47 15.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 109.329 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 58' ' ' ASN . . . . . 0.439 ' ND2' HG21 ' A' ' 48' ' ' ILE . 32.5 p30 -95.03 149.17 21.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.105 . . . . 0.0 109.317 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 59' ' ' PHE . . . . . 0.494 ' CD2' ' HB2' ' A' ' 70' ' ' LYS . 6.8 p90 -126.8 132.89 50.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 110.972 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 60' ' ' TYR . . . . . 0.549 ' CD1' HG22 ' A' ' 65' ' ' ILE . 77.2 m-85 -114.69 171.72 7.47 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 110.977 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 4.3 pttt -71.14 -22.06 62.11 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.56 1.163 . . . . 0.0 109.285 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 82.3 m-20 -150.02 -176.22 5.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 63' ' ' GLU . . . . . 0.862 ' O ' HG23 ' A' ' 65' ' ' ILE . 6.7 mt-10 -61.58 -58.25 8.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.451 1.095 . . . . 0.0 110.28 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.421 ' C ' ' O ' ' A' ' 63' ' ' GLU . 4.2 mtpt -38.85 108.23 0.08 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.462 1.101 . . . . 0.0 109.311 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 65' ' ' ILE . . . . . 0.862 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.6 OUTLIER -103.98 -143.37 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 109.264 -179.961 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 66' ' ' SER . . . . . 0.426 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 4.0 t 79.44 -53.98 0.42 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 110.017 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 47.8 mmtt -61.5 -168.25 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.48 1.112 . . . . 0.0 109.343 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -82.77 122.23 78.16 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 110.326 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -178.78 4.4 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.527 1.804 . . . . 0.0 111.01 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 70' ' ' LYS . . . . . 0.494 ' HB2' ' CD2' ' A' ' 59' ' ' PHE . 1.2 mmtt -84.2 -22.92 30.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 109.318 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.46 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . 178.92 -144.65 6.35 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.563 1.164 . . . . 0.0 111.036 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 30.0 t 179.9 158.94 0.75 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 0.752 . . . . 0.0 109.997 -179.942 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 73' ' ' ILE . . . . . 0.845 HG22 HD23 ' A' ' 75' ' ' LEU . 3.7 mt -105.47 123.06 59.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 109.277 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 4.0 m-30 -79.46 83.59 5.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 110.994 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 75' ' ' LEU . . . . . 0.845 HD23 HG22 ' A' ' 73' ' ' ILE . 20.4 mt -62.44 -16.3 54.42 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.266 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 3.9 p-10 -69.57 -24.9 63.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.276 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 66.9 m -110.95 -26.89 9.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 110.048 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 78' ' ' CYS . . . . . 0.681 ' SG ' HD21 ' A' ' 123' ' ' LEU . 22.1 t -42.63 125.02 3.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 108.325 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 79' ' ' MET . . . . . 0.429 ' N ' ' O ' ' A' ' 95' ' ' LYS . 0.1 OUTLIER -77.84 -41.97 35.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 0.0 110.984 -179.967 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 80' ' ' GLY . . . . . 0.423 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 169.48 178.44 40.7 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.457 1.098 . . . . 0.0 111.005 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.662 HG22 ' CD1' ' A' ' 94' ' ' LEU . 3.4 t -105.54 134.98 45.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.547 0.792 . . . . 0.0 109.316 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 82' ' ' VAL . . . . . 0.508 HG22 ' O ' ' A' ' 93' ' ' GLU . 29.1 m -117.87 162.05 16.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.319 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 1.3 mt-30 -110.69 130.56 55.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 110.293 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 84' ' ' ASN . . . . . 0.583 ' O ' ' CB ' ' A' ' 85' ' ' ASN . 7.2 m-20 -96.7 -86.83 0.32 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 109.32 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 85' ' ' ASN . . . . . 0.583 ' CB ' ' O ' ' A' ' 84' ' ' ASN . 0.4 OUTLIER 88.79 -25.71 0.08 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.55 1.156 . . . . 0.0 109.306 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 7.6 mmmt -67.03 -63.7 1.0 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.489 1.118 . . . . 0.0 109.263 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 56.8 t -44.99 -77.44 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.346 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 6.9 ptm180 -136.6 -176.34 4.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 89' ' ' ARG . . . . . 0.446 ' HB3' ' CD2' ' A' ' 90' ' ' PHE . 0.2 OUTLIER -77.48 132.08 38.26 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 110.309 179.984 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 90' ' ' PHE . . . . . 0.451 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 13.6 m-85 58.95 80.9 0.17 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 111.002 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -147.59 129.98 15.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 109.322 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 92' ' ' PHE . . . . . 0.743 ' HB3' HD11 ' A' ' 116' ' ' ILE . 7.5 p90 -130.51 140.74 50.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.127 . . . . 0.0 110.984 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 93' ' ' GLU . . . . . 0.508 ' O ' HG22 ' A' ' 82' ' ' VAL . 1.6 tt0 -99.15 142.58 30.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 110.301 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 94' ' ' LEU . . . . . 0.719 HD11 ' CD1' ' A' ' 119' ' ' LEU . 3.1 mm? -102.23 98.06 8.26 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.544 1.152 . . . . 0.0 109.257 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 95' ' ' LYS . . . . . 0.429 ' O ' ' N ' ' A' ' 79' ' ' MET . 8.3 mmtt -66.95 127.96 34.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.288 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 78.6 mmm -110.17 175.41 5.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 111.045 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -112.25 -16.33 13.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.103 . . . . 0.0 110.335 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -91.63 24.86 2.9 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 1.142 . . . . 0.0 109.264 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 99' ' ' LYS . . . . . 0.495 ' O ' ' CB ' ' A' ' 100' ' ' SER . 2.9 mttt 65.24 92.13 0.07 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.307 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 100' ' ' SER . . . . . 0.495 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 0.4 OUTLIER 159.44 165.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 110.01 179.979 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 101' ' ' SER . . . . . 0.414 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 1.4 p -163.27 135.87 5.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 109.952 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 102' ' ' TYR . . . . . 0.56 ' CD2' HG12 ' A' ' 73' ' ' ILE . 26.2 m-85 -100.25 119.49 38.46 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.446 1.091 . . . . 0.0 110.996 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 34.2 tp -84.58 94.64 8.64 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.495 1.122 . . . . 0.0 109.28 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 104' ' ' LEU . . . . . 0.544 ' HB2' ' CE2' ' A' ' 92' ' ' PHE . 80.7 mt -92.1 158.2 16.33 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.103 . . . . 0.0 109.295 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 105' ' ' ALA . . . . . 0.533 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -162.62 130.23 3.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.425 1.078 . . . . 0.0 109.312 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 106' ' ' ALA . . . . . 0.819 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -100.11 167.87 10.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -77.54 -28.3 51.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 19.1 m -133.46 154.2 50.99 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 109.969 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 109' ' ' GLU . . . . . 0.428 ' O ' ' HB3' ' A' ' 112' ' ' MET . 4.4 pt-20 -47.01 -44.8 20.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 110.344 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.657 HG13 ' H ' ' A' ' 111' ' ' GLU . 3.7 p -54.87 -61.55 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 109.285 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 111' ' ' GLU . . . . . 0.819 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 4.2 mt-10 -54.69 -18.27 4.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.312 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 112' ' ' MET . . . . . 0.451 ' SD ' ' HA ' ' A' ' 90' ' ' PHE . 1.9 ttp -90.51 -32.9 16.15 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.124 . . . . 0.0 110.979 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 113' ' ' GLU . . . . . 0.404 ' HG2' ' O ' ' A' ' 110' ' ' VAL . 9.6 pt-20 -85.15 -35.3 21.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 110.284 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 114' ' ' GLU . . . . . 0.409 ' HG3' ' O ' ' A' ' 110' ' ' VAL . 1.7 mt-10 -50.85 -57.16 9.14 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.117 . . . . 0.0 110.274 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 115' ' ' TRP . . . . . 0.733 ' CD1' HD11 ' A' ' 24' ' ' LEU . 90.0 m95 -62.76 -55.21 28.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 107.97 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 116' ' ' ILE . . . . . 0.743 HD11 ' HB3' ' A' ' 92' ' ' PHE . 31.2 mt -43.53 -28.55 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 0.0 109.327 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 117' ' ' THR . . . . . 0.609 ' O ' ' HB2' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -85.14 -40.21 17.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.389 179.98 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 118' ' ' ILE . . . . . 0.582 HG13 HG22 ' A' ' 18' ' ' ILE . 0.8 OUTLIER -70.37 -52.37 30.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.107 . . . . 0.0 109.324 179.953 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.829 HD21 HD22 ' A' ' 57' ' ' LEU . 24.6 mt -55.85 -59.42 4.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.555 1.16 . . . . 0.0 109.328 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 120' ' ' ASN . . . . . 0.636 ' OD1' ' C ' ' A' ' 120' ' ' ASN . 19.1 p30 -59.94 -12.79 8.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.441 1.088 . . . . 0.0 109.295 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 121' ' ' LYS . . . . . 0.609 ' HB2' ' O ' ' A' ' 117' ' ' THR . 1.4 tptt -72.02 -70.31 0.34 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.551 1.157 . . . . 0.0 109.286 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 122' ' ' ILE . . . . . 0.743 HG21 ' HB2' ' A' ' 55' ' ' TYR . 4.7 mp -55.44 -31.1 27.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.539 1.149 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 123' ' ' LEU . . . . . 0.681 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -63.22 -34.51 77.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.463 1.102 . . . . 0.0 109.283 -179.999 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -87.34 -30.18 21.0 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 110.321 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 125' ' ' LEU . . . . . 0.443 HD11 HD11 ' A' ' 18' ' ' ILE . 6.4 mt -79.77 -23.62 42.05 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 0.0 109.285 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 126' ' ' ASN . . . . . 0.455 ' N ' ' O ' ' A' ' 122' ' ' ILE . 0.2 OUTLIER -68.83 -27.2 65.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 109.363 179.986 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -73.74 -44.23 56.85 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 110.961 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -78.3 -23.1 47.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.457 1.098 . . . . 0.0 110.269 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 0.0 109.324 179.992 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 18' ' ' ILE . . . . . 0.698 HD11 ' CD2' ' A' ' 125' ' ' LEU . 7.0 mt . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.311 -0.625 . . . . 0.0 109.311 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 19' ' ' THR . . . . . 0.975 ' HA ' HD12 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 169.68 172.81 0.05 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 110.442 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.464 ' N ' ' OG1' ' A' ' 19' ' ' THR . 0.3 OUTLIER -177.79 168.53 2.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 28.6 p-80 -154.75 136.78 14.65 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.463 1.102 . . . . 0.0 109.608 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 174.9 160.06 22.23 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.472 1.107 . . . . 0.0 111.017 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 23' ' ' TRP . . . . . 0.502 ' CZ2' ' HG3' ' A' ' 63' ' ' GLU . 58.4 m95 -78.81 104.88 9.74 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 107.999 -1.111 . . . . 0.0 107.999 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.766 HD22 ' CD1' ' A' ' 115' ' ' TRP . 4.6 tp -107.19 160.82 15.3 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.535 1.147 . . . . 0.0 109.28 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 25' ' ' TYR . . . . . 0.47 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 57.3 m-85 -113.31 131.42 55.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 110.987 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 5.1 ttpt -111.93 149.17 32.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.321 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.976 0 O-C-N 124.503 1.127 . . . . 0.0 111.046 -179.987 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.259 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.47 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 6.1 ttp180 -113.99 137.36 51.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 0.0 110.315 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.95 166.36 29.85 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.328 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 44' ' ' PHE . . . . . 0.534 ' CE1' ' HG2' ' A' ' 63' ' ' GLU . 38.6 t80 -89.49 96.37 10.68 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.135 . . . . 0.0 111.015 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 45' ' ' PHE . . . . . 1.125 ' CD2' HD11 ' A' ' 57' ' ' LEU . 3.5 m-85 -70.71 95.49 1.12 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 111.026 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 46' ' ' HIS . . . . . 0.49 ' CE1' HD12 ' A' ' 65' ' ' ILE . 3.7 t-160 -107.18 111.0 23.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 109.543 -179.95 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 47' ' ' LEU . . . . . 0.975 HD12 ' HA ' ' A' ' 19' ' ' THR . 1.2 tm? -84.44 143.61 29.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.281 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 48' ' ' ILE . . . . . 0.657 ' H ' HD22 ' A' ' 47' ' ' LEU . 0.1 OUTLIER -146.2 147.19 18.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.496 1.122 . . . . 0.0 109.354 179.978 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 49' ' ' GLN . . . . . 0.586 ' HG3' ' CE1' ' A' ' 55' ' ' TYR . 35.3 tt0 -89.39 112.97 24.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.46 1.1 . . . . 0.0 110.335 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.509 HD21 ' ND2' ' A' ' 56' ' ' ASN . 1.4 mt . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.503 1.127 . . . . 0.0 109.334 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 54' ' ' SER . . . . . 0.448 ' C ' HD12 ' A' ' 50' ' ' LEU . 3.5 m . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.0 -0.37 . . . . 0.0 110.0 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 55' ' ' TYR . . . . . 0.607 ' HB2' HG21 ' A' ' 122' ' ' ILE . 32.4 m-85 -129.5 158.45 39.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 110.998 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 56' ' ' ASN . . . . . 0.509 ' ND2' HD21 ' A' ' 50' ' ' LEU . 7.9 m-20 -148.29 124.98 11.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 109.34 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 1.125 HD11 ' CD2' ' A' ' 45' ' ' PHE . 0.7 OUTLIER -91.76 102.84 15.45 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.456 1.098 . . . . 0.0 109.331 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 28.9 p30 -95.03 151.15 19.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 109.275 -179.954 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 59' ' ' PHE . . . . . . . . . . . . . 2.8 p90 -129.03 124.34 34.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.154 . . . . 0.0 110.969 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 60' ' ' TYR . . . . . 0.859 ' CD1' HG22 ' A' ' 65' ' ' ILE . 96.1 m-85 -106.01 144.48 32.67 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.14 . . . . 0.0 111.036 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 1.3 tttm -45.64 -26.95 0.69 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -140.56 -162.49 1.36 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.494 1.121 . . . . 0.0 109.282 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 63' ' ' GLU . . . . . 0.627 ' O ' HG23 ' A' ' 65' ' ' ILE . 7.2 mt-10 -84.33 -33.93 23.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.108 . . . . 0.0 110.311 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 5.5 mtpt -60.47 100.69 0.11 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.507 1.129 . . . . 0.0 109.302 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 65' ' ' ILE . . . . . 0.859 HG22 ' CD1' ' A' ' 60' ' ' TYR . 0.5 OUTLIER -94.32 -143.45 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.549 1.156 . . . . 0.0 109.312 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 66' ' ' SER . . . . . 0.415 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 1.6 t 79.3 -54.51 0.43 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.469 1.106 . . . . 0.0 110.015 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 14.2 mttt -63.9 -166.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 109.282 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 27.2 mt-10 -79.86 123.48 83.74 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 110.341 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 171.08 19.04 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.52 1.8 . . . . 0.0 110.977 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 1.1 mmtt -78.5 -31.15 47.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 109.287 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -175.49 -149.71 7.52 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.506 1.128 . . . . 0.0 110.996 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 32.9 t 177.34 147.02 0.12 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.55 0.794 . . . . 0.0 110.036 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 73' ' ' ILE . . . . . 0.866 HG22 HD23 ' A' ' 75' ' ' LEU . 8.4 mt -91.85 128.22 43.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -84.36 77.05 10.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.562 1.164 . . . . 0.0 110.947 -179.951 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 75' ' ' LEU . . . . . 0.866 HD23 HG22 ' A' ' 73' ' ' ILE . 2.3 mt -51.51 -21.91 2.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -64.14 -24.2 67.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.432 1.083 . . . . 0.0 109.275 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 77' ' ' SER . . . . . 0.447 ' O ' ' C ' ' A' ' 78' ' ' CYS . 11.5 m -110.21 -29.27 8.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 109.976 -179.958 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 78' ' ' CYS . . . . . 0.662 ' SG ' HD21 ' A' ' 123' ' ' LEU . 48.9 t -38.9 128.79 1.59 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.435 1.084 . . . . 0.0 108.312 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 20.8 mmm -83.26 -37.67 23.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 111.013 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 159.41 161.37 11.16 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.547 1.155 . . . . 0.0 110.972 179.931 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.933 HG22 ' CD1' ' A' ' 94' ' ' LEU . 35.8 t -95.68 133.2 37.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.462 0.742 . . . . 0.0 109.299 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 82' ' ' VAL . . . . . 0.499 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 35.0 m -107.56 168.57 3.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.465 1.103 . . . . 0.0 109.328 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 35.7 mt-30 -105.99 121.35 43.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 1.09 . . . . 0.0 110.295 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 84' ' ' ASN . . . . . 0.558 HD22 HD21 ' A' ' 103' ' ' LEU . 1.3 m-20 -106.08 170.58 7.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 109.344 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 4.5 p30 -151.48 -45.87 0.11 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 109.308 -179.938 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -45.42 -64.03 0.81 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.521 1.138 . . . . 0.0 109.3 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 87' ' ' VAL . . . . . 0.632 HG21 HD11 ' A' ' 103' ' ' LEU . 20.6 t -43.9 -68.2 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 2.8 mtt-85 -148.06 173.64 12.72 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 0.0 110.319 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 3.4 mmt180 -60.11 -51.63 68.8 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 110.33 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 90' ' ' PHE . . . . . 0.454 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 16.0 m-85 -112.35 77.2 1.03 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.441 1.088 . . . . 0.0 111.025 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -136.49 135.18 38.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.278 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 92' ' ' PHE . . . . . 0.623 ' CD1' ' N ' ' A' ' 92' ' ' PHE . 0.3 OUTLIER -132.38 144.09 50.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.135 . . . . 0.0 111.032 179.951 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 93' ' ' GLU . . . . . 0.499 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 4.0 tt0 -99.13 144.97 27.67 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.448 1.093 . . . . 0.0 110.289 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 94' ' ' LEU . . . . . 0.933 ' CD1' HG22 ' A' ' 81' ' ' VAL . 2.2 mm? -103.62 100.45 10.29 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.537 1.148 . . . . 0.0 109.344 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 95' ' ' LYS . . . . . 0.424 ' HE3' HG11 ' A' ' 82' ' ' VAL . 9.3 mmtt -68.61 90.34 0.39 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.163 . . . . 0.0 109.285 -179.951 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 96' ' ' MET . . . . . 0.57 ' HG3' ' CE2' ' A' ' 102' ' ' TYR . 68.3 mmm -90.17 142.7 27.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 111.002 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -98.7 -26.33 14.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 110.306 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 2.6 p-10 -62.83 -21.55 66.01 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.545 1.153 . . . . 0.0 109.261 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 99' ' ' LYS . . . . . . . . . . . . . 5.9 mtmm -156.04 -110.38 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 109.308 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 100' ' ' SER . . . . . 0.413 ' O ' ' O ' ' A' ' 96' ' ' MET . 28.7 t -111.19 -111.16 0.33 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.546 1.154 . . . . 0.0 109.977 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 101' ' ' SER . . . . . 0.428 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 5.8 p -158.38 152.72 24.28 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 110.011 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 102' ' ' TYR . . . . . 0.57 ' CE2' ' HG3' ' A' ' 96' ' ' MET . 50.9 m-85 -106.85 150.72 26.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.136 . . . . 0.0 111.019 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 103' ' ' LEU . . . . . 0.632 HD11 HG21 ' A' ' 87' ' ' VAL . 0.4 OUTLIER -103.3 101.45 11.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.294 -180.0 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 104' ' ' LEU . . . . . 0.828 HD22 HD21 ' A' ' 94' ' ' LEU . 3.9 mp -95.4 146.46 24.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 0.0 109.356 179.934 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -160.59 125.33 3.73 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.531 1.144 . . . . 0.0 109.337 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 106' ' ' ALA . . . . . 0.724 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -103.91 172.78 6.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 0.0 109.294 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -82.5 -31.5 29.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.329 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 108' ' ' SER . . . . . 0.554 ' OG ' HG12 ' A' ' 110' ' ' VAL . 28.7 t -125.23 151.57 45.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.014 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 109' ' ' GLU . . . . . . . . . . . . . 4.1 pt-20 -49.64 -41.19 41.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.298 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.688 HG13 ' H ' ' A' ' 111' ' ' GLU . 3.8 p -55.66 -62.3 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 111' ' ' GLU . . . . . 0.724 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 4.9 mt-10 -54.47 -18.83 4.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 110.293 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 112' ' ' MET . . . . . 0.608 ' O ' HD12 ' A' ' 116' ' ' ILE . 2.5 ttp -89.93 -31.87 17.08 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.537 1.148 . . . . 0.0 110.989 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 113' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -86.99 -37.77 17.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.44 1.087 . . . . 0.0 110.271 -179.949 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 114' ' ' GLU . . . . . 0.406 ' HG3' ' O ' ' A' ' 110' ' ' VAL . 1.9 mt-10 -46.03 -67.46 0.28 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.437 1.086 . . . . 0.0 110.264 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 115' ' ' TRP . . . . . 0.766 ' CD1' HD22 ' A' ' 24' ' ' LEU . 89.6 m95 -53.7 -54.92 31.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 0.0 108.034 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 116' ' ' ILE . . . . . 0.608 HD12 ' O ' ' A' ' 112' ' ' MET . 11.0 mt -40.07 -34.7 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 179.938 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 117' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -87.21 -43.05 12.5 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.413 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 118' ' ' ILE . . . . . 0.764 ' O ' HD12 ' A' ' 122' ' ' ILE . 0.9 OUTLIER -60.58 -58.35 7.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.281 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.578 ' N ' HG22 ' A' ' 118' ' ' ILE . 75.4 mt -55.69 -47.5 76.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 109.305 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 120' ' ' ASN . . . . . 0.403 ' O ' ' C ' ' A' ' 121' ' ' LYS . 46.2 m-20 -58.99 -54.39 47.71 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.55 1.156 . . . . 0.0 109.301 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 121' ' ' LYS . . . . . 0.638 ' HB3' HD13 ' A' ' 18' ' ' ILE . 13.8 mttp -40.14 -58.57 1.44 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.275 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 122' ' ' ILE . . . . . 0.764 HD12 ' O ' ' A' ' 118' ' ' ILE . 3.1 mp -59.69 -43.77 92.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 109.315 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 123' ' ' LEU . . . . . 0.662 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -55.92 -56.01 25.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.334 179.964 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 12.9 mt-30 -65.55 -48.3 72.88 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.548 1.155 . . . . 0.0 110.297 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 125' ' ' LEU . . . . . 0.698 ' CD2' HD11 ' A' ' 18' ' ' ILE . 0.1 OUTLIER -57.63 -33.15 67.97 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.136 . . . . 0.0 109.33 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 126' ' ' ASN . . . . . 0.436 ' N ' ' O ' ' A' ' 122' ' ' ILE . 1.6 m-20 -59.56 -40.59 87.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.474 1.108 . . . . 0.0 109.321 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 5.4 t80 -66.23 -47.85 72.45 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.109 . . . . 0.0 111.002 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 5.1 mt-10 -67.61 -24.03 65.43 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 110.303 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 109.29 180.0 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 18' ' ' ILE . . . . . 0.743 ' N ' ' HH ' ' A' ' 55' ' ' TYR . 1.4 mt . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 19' ' ' THR . . . . . 0.809 ' HA ' HD23 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 170.23 170.98 0.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 110.44 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.561 ' HG2' ' CZ2' ' A' ' 115' ' ' TRP . 3.3 tttp 175.11 146.99 0.08 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.309 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 21' ' ' HIS . . . . . 0.498 ' N ' ' HG3' ' A' ' 20' ' ' LYS . 11.3 p-80 -143.3 169.72 17.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.583 1.177 . . . . 0.0 109.581 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 141.38 -179.45 19.55 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.51 1.131 . . . . 0.0 111.022 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 51.9 m95 -102.9 134.68 45.92 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 107.963 -1.125 . . . . 0.0 107.963 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.716 HD11 ' CD1' ' A' ' 115' ' ' TRP . 7.0 mt -126.1 -179.8 4.88 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.551 1.157 . . . . 0.0 109.282 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 25' ' ' TYR . . . . . 0.603 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 3.6 m-85 -120.63 94.77 4.47 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 111.023 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 3.3 ttpt -78.65 149.85 32.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.987 0 O-C-N 124.503 1.127 . . . . 0.0 111.02 -179.999 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.336 -0.616 . . . . 0.0 109.336 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.403 ' HA ' ' O ' ' A' ' 24' ' ' LEU . 0.9 OUTLIER -80.28 117.04 20.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 110.287 -179.947 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 1.3 mmt-85 -137.61 152.44 49.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 110.267 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 44' ' ' PHE . . . . . 0.588 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 6.5 t80 -80.57 128.71 33.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 110.998 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 45' ' ' PHE . . . . . 0.511 ' CZ ' HD22 ' A' ' 104' ' ' LEU . 25.0 m-85 -114.11 110.9 20.73 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 110.96 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 46' ' ' HIS . . . . . 0.525 ' O ' HD12 ' A' ' 57' ' ' LEU . 1.5 t-80 -106.92 140.01 40.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.126 . . . . 0.0 109.623 179.954 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 47' ' ' LEU . . . . . 0.809 HD23 ' HA ' ' A' ' 19' ' ' THR . 63.0 tp -102.97 131.67 49.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.125 . . . . 0.0 109.316 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 48' ' ' ILE . . . . . 0.439 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -137.78 145.22 29.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 109.274 179.995 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 49' ' ' GLN . . . . . 0.578 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 49.7 tt0 -84.41 132.86 34.53 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 110.312 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.564 HD11 ' ND2' ' A' ' 56' ' ' ASN . 1.6 mm? . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 0.0 109.3 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 54' ' ' SER . . . . . 0.499 ' C ' HD23 ' A' ' 50' ' ' LEU . 57.8 m . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.999 -0.371 . . . . 0.0 109.999 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 55' ' ' TYR . . . . . 0.743 ' HH ' ' N ' ' A' ' 18' ' ' ILE . 1.8 m-85 -122.8 164.67 17.94 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.149 . . . . 0.0 111.02 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 56' ' ' ASN . . . . . 0.564 ' ND2' HD11 ' A' ' 50' ' ' LEU . 7.1 m-20 -154.76 129.7 9.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.548 1.155 . . . . 0.0 109.254 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.525 HD12 ' O ' ' A' ' 46' ' ' HIS . 60.2 tp -93.35 102.15 14.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.303 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 1.3 m-20 -98.92 123.74 43.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.279 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 59' ' ' PHE . . . . . 0.558 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 19.4 p90 -102.57 137.66 40.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 111.002 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 60' ' ' TYR . . . . . 0.717 ' CG ' HG22 ' A' ' 65' ' ' ILE . 13.0 m-85 -117.97 163.34 16.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 111.013 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -64.01 -30.86 71.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.116 . . . . 0.0 109.313 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -139.81 -166.74 2.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 63' ' ' GLU . . . . . 0.612 ' O ' HG23 ' A' ' 65' ' ' ILE . 4.4 mt-10 -73.57 -31.84 63.83 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 110.255 -179.937 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -60.27 112.15 1.82 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.125 . . . . 0.0 109.311 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 65' ' ' ILE . . . . . 0.717 HG22 ' CG ' ' A' ' 60' ' ' TYR . 0.6 OUTLIER -116.42 -143.62 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.555 1.159 . . . . 0.0 109.254 -179.968 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 66' ' ' SER . . . . . 0.422 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 3.6 t 80.01 -52.81 0.38 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 110.039 -179.922 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 16.2 mttt -69.48 -162.6 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.29 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 8.4 mt-10 -80.04 119.42 76.54 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.135 . . . . 0.0 110.289 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 69' ' ' PRO . . . . . 0.451 ' HB3' ' CZ ' ' A' ' 60' ' ' TYR . 18.4 Cg_endo -75.02 177.11 9.03 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.485 1.781 . . . . 0.0 111.011 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -75.58 -27.69 58.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 109.306 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.558 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -175.3 -155.8 13.32 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.463 1.102 . . . . 0.0 111.035 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 30.8 t -174.02 146.36 1.17 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 0.768 . . . . 0.0 109.993 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 73' ' ' ILE . . . . . 0.804 HG22 HD23 ' A' ' 75' ' ' LEU . 14.0 mt -96.19 121.16 46.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 4.2 m-85 -78.09 81.27 4.49 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.529 1.143 . . . . 0.0 111.049 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 75' ' ' LEU . . . . . 0.804 HD23 HG22 ' A' ' 73' ' ' ILE . 3.7 mt -54.87 -19.52 6.75 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.331 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 29.4 t0 -65.58 -33.0 74.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.282 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 1.4 m -99.11 -21.38 16.19 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.469 1.105 . . . . 0.0 109.996 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 78' ' ' CYS . . . . . 0.859 ' SG ' HD21 ' A' ' 123' ' ' LEU . 49.9 t -52.03 129.51 27.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.142 . . . . 0.0 108.283 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 2.7 mtt -92.17 -42.81 9.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 111.017 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 80' ' ' GLY . . . . . 0.448 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 175.08 167.87 34.89 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.474 1.109 . . . . 0.0 110.985 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.983 HG22 HD12 ' A' ' 94' ' ' LEU . 56.2 t -103.05 132.55 49.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.486 0.756 . . . . 0.0 109.308 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 82' ' ' VAL . . . . . 0.493 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 29.7 m -109.03 168.48 3.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 28.6 mt-30 -120.39 103.66 9.38 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 0.0 110.27 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 84' ' ' ASN . . . . . 0.497 ' ND2' HG13 ' A' ' 87' ' ' VAL . 10.5 t-20 -70.98 -67.58 0.5 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.446 1.091 . . . . 0.0 109.282 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 1.6 t-20 66.74 9.18 6.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.13 . . . . 0.0 109.279 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 9.4 mmtt -99.96 -48.07 4.8 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 109.313 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 87' ' ' VAL . . . . . 0.571 HG23 ' N ' ' A' ' 88' ' ' ARG . 24.1 m -73.16 -55.06 13.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 109.324 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 88' ' ' ARG . . . . . 0.571 ' N ' HG23 ' A' ' 87' ' ' VAL . 0.7 OUTLIER -130.04 145.09 51.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.112 . . . . 0.0 110.314 179.954 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -47.23 -28.88 2.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 110.314 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 90' ' ' PHE . . . . . 0.461 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 13.5 m-85 -138.31 69.77 1.38 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.102 . . . . 0.0 110.943 -179.943 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 91' ' ' ALA . . . . . 0.431 ' HB2' ' HB2' ' A' ' 88' ' ' ARG . . . -126.1 129.17 48.56 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.476 1.11 . . . . 0.0 109.34 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 92' ' ' PHE . . . . . 0.564 ' CE2' ' HB2' ' A' ' 104' ' ' LEU . 2.2 p90 -124.17 145.33 49.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 111.01 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 93' ' ' GLU . . . . . 0.493 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 1.1 tt0 -104.18 142.4 34.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.142 . . . . 0.0 110.308 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 94' ' ' LEU . . . . . 0.983 HD12 HG22 ' A' ' 81' ' ' VAL . 1.2 mm? -102.49 97.36 7.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.28 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 21.1 mmtt -68.83 121.32 16.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 96' ' ' MET . . . . . 0.592 ' SD ' ' CE2' ' A' ' 102' ' ' TYR . 1.4 mtp -101.61 -177.7 3.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 0.0 110.997 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -106.64 -36.79 6.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 110.281 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -139.75 24.97 2.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 109.317 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 99' ' ' LYS . . . . . 0.45 ' O ' ' C ' ' A' ' 100' ' ' SER . 8.6 mtmt -146.82 54.23 1.1 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.48 1.112 . . . . 0.0 109.288 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 100' ' ' SER . . . . . 0.45 ' C ' ' O ' ' A' ' 99' ' ' LYS . 37.1 t 35.08 -118.66 0.1 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 110.02 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 101' ' ' SER . . . . . 0.517 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.7 OUTLIER -164.29 142.43 7.04 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 110.039 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 102' ' ' TYR . . . . . 0.726 ' HB2' HD23 ' A' ' 94' ' ' LEU . 50.0 m-85 -90.4 167.0 12.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 111.035 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -129.45 101.68 6.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.12 . . . . 0.0 109.273 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 104' ' ' LEU . . . . . 0.792 ' CD1' HD21 ' A' ' 94' ' ' LEU . 16.1 mt -107.26 166.71 10.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 0.0 109.28 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 105' ' ' ALA . . . . . 0.603 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -162.98 137.91 6.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.319 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 106' ' ' ALA . . . . . 0.778 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -105.56 170.58 7.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.305 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -80.85 -32.96 34.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.308 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 72.7 m -126.91 148.72 50.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.143 . . . . 0.0 110.028 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 109' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -44.77 -40.92 6.48 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.495 1.122 . . . . 0.0 110.301 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.673 HG13 ' H ' ' A' ' 111' ' ' GLU . 4.7 p -56.97 -61.51 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 109.337 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 111' ' ' GLU . . . . . 0.778 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 6.1 mt-10 -54.33 -18.59 4.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 110.286 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 112' ' ' MET . . . . . 0.676 ' O ' HD12 ' A' ' 116' ' ' ILE . 3.7 ttp -90.36 -32.18 16.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 111.032 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 113' ' ' GLU . . . . . . . . . . . . . 12.2 pt-20 -84.85 -34.05 22.72 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 110.266 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 114' ' ' GLU . . . . . 0.449 ' CB ' ' HE2' ' A' ' 20' ' ' LYS . 2.2 mt-10 -50.43 -65.94 0.47 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.584 1.177 . . . . 0.0 110.292 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 115' ' ' TRP . . . . . 0.716 ' CD1' HD11 ' A' ' 24' ' ' LEU . 97.7 m95 -53.09 -48.51 67.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 108.052 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 116' ' ' ILE . . . . . 0.676 HD12 ' O ' ' A' ' 112' ' ' MET . 12.2 mt -48.22 -28.14 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.273 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 117' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -90.29 -37.29 14.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 110.367 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 118' ' ' ILE . . . . . 0.881 HG22 HD12 ' A' ' 119' ' ' LEU . 0.7 OUTLIER -68.64 -53.49 27.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.475 1.109 . . . . 0.0 109.248 -179.979 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.881 HD12 HG22 ' A' ' 118' ' ' ILE . 10.4 mp -57.89 -49.03 78.11 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 109.305 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 120' ' ' ASN . . . . . 0.461 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 55.7 m-20 -61.36 -27.79 68.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.312 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -66.21 -60.07 3.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 122' ' ' ILE . . . . . 0.838 HD12 ' O ' ' A' ' 118' ' ' ILE . 4.7 mp -62.9 -21.49 28.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 109.295 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 123' ' ' LEU . . . . . 0.859 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -78.76 -53.9 6.65 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.134 . . . . 0.0 109.317 -179.984 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 14.0 mm-40 -66.88 -39.22 87.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 110.287 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 125' ' ' LEU . . . . . 0.695 ' CD2' HD11 ' A' ' 18' ' ' ILE . 0.6 OUTLIER -66.93 -39.85 87.44 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.51 1.131 . . . . 0.0 109.268 -179.962 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 126' ' ' ASN . . . . . 0.443 ' ND2' ' O ' ' A' ' 122' ' ' ILE . 1.5 m-20 -51.6 -35.98 43.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 0.0 109.342 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.1 t80 -67.49 -40.37 85.23 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.49 1.119 . . . . 0.0 111.002 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 5.6 mt-10 -78.66 -23.52 45.68 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.13 . . . . 0.0 110.293 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 109.34 179.961 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 18' ' ' ILE . . . . . 0.769 HD11 ' CD2' ' A' ' 125' ' ' LEU . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 19' ' ' THR . . . . . 0.755 ' H ' HG22 ' A' ' 18' ' ' ILE . 0.0 OUTLIER 169.82 171.1 0.05 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 110.416 179.985 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.54 ' CB ' ' O ' ' A' ' 19' ' ' THR . 19.4 tttp 161.3 159.19 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 109.284 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 21' ' ' HIS . . . . . 0.422 ' N ' ' CG ' ' A' ' 20' ' ' LYS . 12.2 p-80 -140.2 169.04 18.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.13 . . . . 0.0 109.611 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 148.6 149.8 5.06 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.454 1.096 . . . . 0.0 111.022 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 23' ' ' TRP . . . . . 0.419 ' CH2' ' HA ' ' A' ' 62' ' ' ASP . 24.6 m95 -78.4 137.89 38.23 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 108.007 -1.109 . . . . 0.0 108.007 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.961 HD11 ' CD1' ' A' ' 115' ' ' TRP . 7.5 mt -127.9 -176.55 3.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.447 1.092 . . . . 0.0 109.313 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 25' ' ' TYR . . . . . 0.823 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 22.5 m-85 -121.32 87.96 2.85 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.479 1.112 . . . . 0.0 110.985 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 10.9 ttpt -75.36 154.56 37.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 1.132 . . . . 0.0 109.297 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.967 0 O-C-N 124.51 1.131 . . . . 0.0 110.983 -179.99 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 13.1 tptm . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.431 ' HA ' ' O ' ' A' ' 24' ' ' LEU . 0.1 OUTLIER -102.64 153.55 20.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 110.312 179.967 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 5.4 mtt-85 -148.88 165.8 30.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 110.315 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 44' ' ' PHE . . . . . 0.561 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 25.9 t80 -84.92 100.59 11.71 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 110.981 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 45' ' ' PHE . . . . . 1.031 ' CD2' HD11 ' A' ' 57' ' ' LEU . 2.7 m-85 -80.28 105.91 11.9 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.129 . . . . 0.0 110.997 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 2.0 t-160 -117.68 116.86 27.89 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.508 1.13 . . . . 0.0 109.575 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 47' ' ' LEU . . . . . 0.592 HD21 ' HD2' ' A' ' 55' ' ' TYR . 52.3 tp -81.51 132.94 35.33 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.551 1.157 . . . . 0.0 109.274 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 48' ' ' ILE . . . . . 0.442 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -133.7 145.42 33.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.099 . . . . 0.0 109.351 179.975 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 49' ' ' GLN . . . . . 0.513 ' HG3' ' CE1' ' A' ' 55' ' ' TYR . 49.3 tt0 -91.91 117.92 30.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.533 1.146 . . . . 0.0 110.26 -179.949 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.577 HD21 ' HB2' ' A' ' 56' ' ' ASN . 1.9 mm? . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.531 1.145 . . . . 0.0 109.326 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 68.8 m . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.009 -0.367 . . . . 0.0 110.009 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 55' ' ' TYR . . . . . 0.642 ' HH ' ' N ' ' A' ' 18' ' ' ILE . 1.9 m-85 -128.14 158.85 36.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 110.982 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 56' ' ' ASN . . . . . 0.577 ' HB2' HD21 ' A' ' 50' ' ' LEU . 4.9 m-20 -155.92 127.84 7.46 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.113 . . . . 0.0 109.308 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 1.031 HD11 ' CD2' ' A' ' 45' ' ' PHE . 1.5 tm? -91.83 102.4 14.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.133 . . . . 0.0 109.344 179.95 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 4.9 m-20 -95.6 128.15 42.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.297 -179.965 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 59' ' ' PHE . . . . . 0.524 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 13.4 p90 -105.44 129.13 53.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 110.976 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 60' ' ' TYR . . . . . 0.456 ' CD1' HG22 ' A' ' 65' ' ' ILE . 68.9 m-85 -108.51 172.41 6.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 110.97 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 10.4 pttt -72.22 -28.79 63.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.286 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 62' ' ' ASP . . . . . 0.419 ' HA ' ' CH2' ' A' ' 23' ' ' TRP . 4.3 m-20 -143.77 -165.6 2.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 109.26 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 63' ' ' GLU . . . . . 0.561 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 5.3 mt-10 -77.61 -35.14 53.1 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 110.3 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.22 102.92 0.43 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.269 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 65' ' ' ILE . . . . . 0.516 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.5 OUTLIER -94.28 -143.14 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 0.0 109.311 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 66' ' ' SER . . . . . 0.444 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 1.1 t 81.21 -51.71 0.29 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 109.984 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 10.1 mttm -65.15 -170.21 0.05 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.469 1.106 . . . . 0.0 109.291 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 22.7 mt-10 -76.8 123.63 87.52 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.135 . . . . 0.0 110.326 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 153.25 41.59 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.495 1.787 . . . . 0.0 110.948 -179.947 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 1.1 mmtt -62.03 -33.43 74.36 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.271 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.524 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -175.97 -156.79 15.72 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.496 1.123 . . . . 0.0 111.009 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 31.3 t -169.02 143.45 3.06 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.508 0.77 . . . . 0.0 110.056 -179.952 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 73' ' ' ILE . . . . . 0.986 HD12 HD12 ' A' ' 57' ' ' LEU . 15.1 mt -92.04 101.12 12.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 109.355 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 25.4 m-85 -60.55 79.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.994 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 75' ' ' LEU . . . . . 0.859 HD23 HG22 ' A' ' 73' ' ' ILE . 8.6 mt -58.27 -16.91 15.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 1.09 . . . . 0.0 109.28 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -71.58 -13.76 61.88 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.293 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -115.73 -34.51 4.8 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.512 1.132 . . . . 0.0 109.991 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 78' ' ' CYS . . . . . 0.435 ' HB3' HD11 ' A' ' 123' ' ' LEU . 1.7 t -43.27 126.31 4.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 108.277 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 4.8 mtp -85.4 -27.02 26.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.459 1.099 . . . . 0.0 111.03 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 80' ' ' GLY . . . . . 0.579 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 161.79 168.97 24.46 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.533 1.146 . . . . 0.0 110.993 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.822 HG22 HD13 ' A' ' 94' ' ' LEU . 21.4 t -101.61 134.21 42.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.534 0.785 . . . . 0.0 109.293 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 82' ' ' VAL . . . . . 0.557 HG22 ' O ' ' A' ' 93' ' ' GLU . 34.7 m -111.94 163.15 9.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 109.32 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 41.7 mt-30 -98.6 121.12 40.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 110.28 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 84' ' ' ASN . . . . . . . . . . . . . 7.6 t-20 -115.06 88.91 2.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 0.0 109.271 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 3.7 m120 -96.57 17.61 15.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.136 . . . . 0.0 109.291 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 4.3 mmtt -85.05 -63.27 1.36 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.098 . . . . 0.0 109.268 -179.976 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 61.0 t -64.46 -78.05 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -109.04 153.37 23.73 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 110.292 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.29 -58.32 6.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 110.328 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 90' ' ' PHE . . . . . 0.438 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 14.2 m-85 -104.08 79.47 1.62 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 110.984 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -139.64 130.72 26.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.113 . . . . 0.0 109.309 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 92' ' ' PHE . . . . . 0.765 ' HB3' HD11 ' A' ' 116' ' ' ILE . 2.1 p90 -126.56 146.26 50.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 110.975 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 93' ' ' GLU . . . . . 0.557 ' O ' HG22 ' A' ' 82' ' ' VAL . 0.9 OUTLIER -103.74 140.75 37.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 110.332 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 94' ' ' LEU . . . . . 0.822 HD13 HG22 ' A' ' 81' ' ' VAL . 1.3 mm? -98.15 102.06 13.71 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.473 1.108 . . . . 0.0 109.326 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 20.1 mmtt -69.93 127.49 33.07 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.489 1.118 . . . . 0.0 109.281 -179.944 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 96' ' ' MET . . . . . 0.601 ' SD ' ' CE2' ' A' ' 102' ' ' TYR . 1.1 mtp -108.32 178.02 4.62 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.549 1.156 . . . . 0.0 111.013 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -113.63 -17.14 12.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 110.29 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 32.7 m-20 -92.21 25.14 3.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 109.261 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 99' ' ' LYS . . . . . 0.497 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.0 OUTLIER 64.36 92.03 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.309 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 100' ' ' SER . . . . . 0.497 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 0.4 OUTLIER 160.0 167.58 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.533 1.146 . . . . 0.0 110.024 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 101' ' ' SER . . . . . 0.4 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 2.3 p -164.52 149.74 10.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.1 . . . . 0.0 110.015 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 102' ' ' TYR . . . . . 0.76 ' CE2' HG23 ' A' ' 73' ' ' ILE . 20.8 m-85 -109.26 133.12 53.44 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.113 . . . . 0.0 111.041 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 56.8 tp -90.08 94.55 9.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.262 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 104' ' ' LEU . . . . . 0.67 HD22 ' CZ ' ' A' ' 45' ' ' PHE . 25.5 mt -94.03 152.79 18.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.122 . . . . 0.0 109.304 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 105' ' ' ALA . . . . . 0.823 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -163.88 130.1 3.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.105 . . . . 0.0 109.322 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 106' ' ' ALA . . . . . 0.802 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -100.68 176.49 5.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 109.325 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -82.76 -31.03 28.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 109.325 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 18.8 m -131.68 157.1 44.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.142 . . . . 0.0 110.027 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 109' ' ' GLU . . . . . 0.413 ' O ' ' N ' ' A' ' 113' ' ' GLU . 0.0 OUTLIER -47.08 -46.02 22.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 110.318 -179.986 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.748 HG13 ' H ' ' A' ' 111' ' ' GLU . 2.6 p -54.47 -65.24 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 111' ' ' GLU . . . . . 0.802 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 5.3 mt-10 -50.28 -21.9 1.56 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 110.308 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 112' ' ' MET . . . . . 0.438 ' SD ' ' HA ' ' A' ' 90' ' ' PHE . 3.3 ttp -88.07 -32.25 18.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.555 1.159 . . . . 0.0 110.992 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 113' ' ' GLU . . . . . 0.413 ' N ' ' O ' ' A' ' 109' ' ' GLU . 7.8 pt-20 -84.81 -36.49 21.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 110.255 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 114' ' ' GLU . . . . . 0.434 ' CB ' ' HE2' ' A' ' 20' ' ' LYS . 5.1 mt-10 -52.13 -56.37 14.95 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.498 1.124 . . . . 0.0 110.259 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 115' ' ' TRP . . . . . 0.961 ' CD1' HD11 ' A' ' 24' ' ' LEU . 81.3 m95 -64.41 -55.87 18.11 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.554 1.159 . . . . 0.0 108.044 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 116' ' ' ILE . . . . . 0.765 HD11 ' HB3' ' A' ' 92' ' ' PHE . 12.0 mt -39.43 -29.81 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.289 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 117' ' ' THR . . . . . 0.679 ' O ' ' N ' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -85.99 -61.22 1.8 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 110.405 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 118' ' ' ILE . . . . . 0.521 ' O ' HD12 ' A' ' 122' ' ' ILE . 1.1 mp -44.37 -49.05 2.24 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.519 1.137 . . . . 0.0 109.355 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.647 HD13 HD11 ' A' ' 94' ' ' LEU . 63.1 mt -60.36 -58.59 7.87 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.104 . . . . 0.0 109.313 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 120' ' ' ASN . . . . . 0.656 ' OD1' ' C ' ' A' ' 120' ' ' ASN . 13.7 p30 -66.75 -8.83 30.94 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 121' ' ' LYS . . . . . 0.679 ' N ' ' O ' ' A' ' 117' ' ' THR . 18.5 tptt -77.31 -52.57 8.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.122 . . . . 0.0 109.302 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 122' ' ' ILE . . . . . 0.521 HD12 ' O ' ' A' ' 118' ' ' ILE . 3.4 mp -68.62 -20.67 25.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.562 1.164 . . . . 0.0 109.328 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 123' ' ' LEU . . . . . 0.579 HD23 ' HA2' ' A' ' 80' ' ' GLY . 0.1 OUTLIER -73.57 -56.76 4.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.328 179.966 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 81.1 mm-40 -63.68 -31.03 72.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 110.296 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 125' ' ' LEU . . . . . 0.769 ' CD2' HD11 ' A' ' 18' ' ' ILE . 7.5 mp -75.75 -37.54 59.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.128 . . . . 0.0 109.31 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 3.9 m-20 -61.81 -23.21 66.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 109.295 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 127' ' ' PHE . . . . . 0.434 ' C ' ' CD1' ' A' ' 127' ' ' PHE . 4.3 t80 -73.76 -51.37 16.7 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 110.97 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -61.78 -28.67 69.62 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.468 1.105 . . . . 0.0 110.306 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 109.283 -179.982 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 18' ' ' ILE . . . . . 0.799 ' N ' ' HH ' ' A' ' 55' ' ' TYR . 3.0 mt . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 19' ' ' THR . . . . . 0.83 ' HA ' HD23 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 170.02 169.55 0.06 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 110.399 179.991 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.506 ' HE3' ' CE2' ' A' ' 115' ' ' TRP . 34.2 tttp -176.34 158.48 1.87 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 109.341 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 21' ' ' HIS . . . . . 0.417 ' N ' ' HG2' ' A' ' 20' ' ' LYS . 16.7 p-80 -152.49 154.13 34.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.129 . . . . 0.0 109.642 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 156.77 172.88 24.55 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.483 1.114 . . . . 0.0 111.02 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 23' ' ' TRP . . . . . 0.504 ' CE3' ' HG2' ' A' ' 42' ' ' ARG . 79.8 m95 -84.67 141.64 30.47 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.034 -1.099 . . . . 0.0 108.034 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.603 HD11 ' CD1' ' A' ' 115' ' ' TRP . 5.4 mt -138.37 -176.86 4.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 109.346 179.95 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 14.8 m-85 -133.38 93.69 3.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.46 1.1 . . . . 0.0 110.993 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 28.1 ttpt -75.25 155.39 36.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.44 1.088 . . . . 0.0 109.343 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.991 0 O-C-N 124.531 1.144 . . . . 0.0 111.024 179.983 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.276 -0.638 . . . . 0.0 109.276 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.504 ' HG2' ' CE3' ' A' ' 23' ' ' TRP . 0.4 OUTLIER -77.65 138.69 39.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.118 . . . . 0.0 110.261 -179.96 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -148.54 166.03 29.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 0.0 110.265 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 44' ' ' PHE . . . . . 0.569 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 46.6 t80 -100.34 107.1 18.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.122 . . . . 0.0 111.009 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 45' ' ' PHE . . . . . . . . . . . . . 22.9 m-85 -92.13 122.13 34.33 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.111 . . . . 0.0 110.966 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 46' ' ' HIS . . . . . 0.4 ' O ' ' OD1' ' A' ' 58' ' ' ASN . 2.0 t-160 -120.22 135.13 55.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.634 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 47' ' ' LEU . . . . . 0.83 HD23 ' HA ' ' A' ' 19' ' ' THR . 57.6 tp -96.48 129.55 43.83 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 0.0 109.305 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 48' ' ' ILE . . . . . 0.532 HG21 ' ND2' ' A' ' 58' ' ' ASN . 0.1 OUTLIER -134.77 145.03 33.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.495 1.122 . . . . 0.0 109.267 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 49' ' ' GLN . . . . . 0.577 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 52.2 tt0 -91.82 132.89 36.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 0.0 110.318 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.525 HD11 ' ND2' ' A' ' 56' ' ' ASN . 1.4 mm? . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.555 1.16 . . . . 0.0 109.328 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 54' ' ' SER . . . . . 0.449 ' CB ' HD23 ' A' ' 50' ' ' LEU . 22.6 m . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.996 -0.372 . . . . 0.0 109.996 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 55' ' ' TYR . . . . . 0.799 ' HH ' ' N ' ' A' ' 18' ' ' ILE . 2.1 m-85 -115.28 172.44 7.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 111.003 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 56' ' ' ASN . . . . . 0.525 ' ND2' HD11 ' A' ' 50' ' ' LEU . 11.8 m-20 -161.13 128.54 4.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 109.3 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.443 HD23 HD13 ' A' ' 73' ' ' ILE . 20.9 tp -92.72 118.59 31.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 109.281 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 58' ' ' ASN . . . . . 0.532 ' ND2' HG21 ' A' ' 48' ' ' ILE . 33.1 p30 -113.44 156.17 23.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.519 1.137 . . . . 0.0 109.328 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 59' ' ' PHE . . . . . 0.552 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 30.0 p90 -134.55 128.58 33.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 111.012 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 60' ' ' TYR . . . . . 0.781 ' CD1' HG22 ' A' ' 65' ' ' ILE . 74.2 m-85 -108.47 159.97 16.26 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.559 1.162 . . . . 0.0 110.98 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 61' ' ' LYS . . . . . 0.408 ' CG ' ' OD2' ' A' ' 62' ' ' ASP . 0.1 OUTLIER -57.6 -25.74 60.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 109.295 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 62' ' ' ASP . . . . . 0.408 ' OD2' ' CG ' ' A' ' 61' ' ' LYS . 1.4 m-20 -151.2 -175.39 5.14 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.102 . . . . 0.0 109.299 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 63' ' ' GLU . . . . . 0.569 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 36.1 mt-10 -65.77 -28.95 69.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 110.312 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 47.0 mttt -65.75 99.24 0.45 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.158 . . . . 0.0 109.304 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 65' ' ' ILE . . . . . 0.781 HG22 ' CD1' ' A' ' 60' ' ' TYR . 0.4 OUTLIER -97.21 -142.55 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 0.0 109.282 179.985 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 3.3 t 78.33 -54.41 0.49 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 109.979 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 18.7 mmtt -66.0 -169.04 0.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 109.334 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 31.2 mt-10 -71.9 122.7 87.99 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 110.277 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 164.55 33.2 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.517 1.799 . . . . 0.0 111.018 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 70' ' ' LYS . . . . . 0.528 ' HB2' ' CE2' ' A' ' 59' ' ' PHE . 0.1 OUTLIER -74.21 -29.67 61.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.468 1.105 . . . . 0.0 109.309 179.966 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.552 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -178.9 167.82 38.33 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.485 1.116 . . . . 0.0 110.962 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -140.39 128.55 22.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.56 0.8 . . . . 0.0 110.014 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 73' ' ' ILE . . . . . 0.692 HG22 HD12 ' A' ' 75' ' ' LEU . 4.5 mt -81.0 131.76 33.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.328 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 13.9 m-85 -85.81 78.4 9.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 0.0 111.057 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 75' ' ' LEU . . . . . 0.72 HD23 HG21 ' A' ' 122' ' ' ILE . 0.4 OUTLIER -50.78 -22.97 2.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 0.0 109.352 -179.982 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 10.8 t0 -63.05 -21.09 65.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.28 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 66.3 m -110.75 -27.38 8.91 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 109.994 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 78' ' ' CYS . . . . . 0.761 ' SG ' HD21 ' A' ' 123' ' ' LEU . 46.2 t -45.61 121.47 3.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 108.301 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 6.7 mtp -80.08 -43.72 21.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 110.956 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 80' ' ' GLY . . . . . 0.455 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 172.52 170.01 35.82 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.512 1.133 . . . . 0.0 110.98 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.808 HG22 HD12 ' A' ' 94' ' ' LEU . 60.9 t -102.07 127.01 56.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.492 0.76 . . . . 0.0 109.252 -179.93 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 82' ' ' VAL . . . . . 0.507 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 18.8 m -99.51 174.92 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 3.2 mt-30 -117.99 122.03 42.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 110.281 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 84' ' ' ASN . . . . . . . . . . . . . 5.3 t-20 -111.38 -60.82 1.79 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.483 1.115 . . . . 0.0 109.305 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 27.4 t-20 43.76 29.12 0.27 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.145 . . . . 0.0 109.312 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 40.7 mmtt -100.02 -50.91 3.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.271 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 87' ' ' VAL . . . . . 0.793 HG23 ' H ' ' A' ' 88' ' ' ARG . 1.2 m -62.07 -86.26 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 88' ' ' ARG . . . . . 0.793 ' H ' HG23 ' A' ' 87' ' ' VAL . 0.1 OUTLIER -108.64 145.94 34.16 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 0.0 110.332 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 89' ' ' ARG . . . . . 0.427 ' HB3' ' CE2' ' A' ' 90' ' ' PHE . 16.4 mmt85 -42.89 117.47 1.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.139 . . . . 0.0 110.275 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 90' ' ' PHE . . . . . 0.446 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 10.4 m-85 69.89 77.6 0.2 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 110.982 179.939 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -134.23 129.85 36.3 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 109.345 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 92' ' ' PHE . . . . . 0.571 ' CZ ' ' HB3' ' A' ' 104' ' ' LEU . 1.4 p90 -124.74 146.98 48.91 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.56 1.162 . . . . 0.0 111.0 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 93' ' ' GLU . . . . . 0.507 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 3.3 tt0 -103.37 143.14 33.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.552 1.157 . . . . 0.0 110.289 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 94' ' ' LEU . . . . . 0.966 HD21 HD22 ' A' ' 104' ' ' LEU . 1.7 mm? -100.88 110.03 22.04 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 0.0 109.312 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 14.0 mmtt -81.64 120.09 24.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.12 . . . . 0.0 109.326 179.956 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 96' ' ' MET . . . . . 0.417 ' HE1' ' HB2' ' A' ' 78' ' ' CYS . 59.5 mmm -107.72 170.52 7.93 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 110.998 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -102.49 -12.93 17.45 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.118 . . . . 0.0 110.315 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -90.96 34.23 0.92 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 0.0 109.323 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 99' ' ' LYS . . . . . 0.461 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.1 OUTLIER 50.96 85.05 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 109.319 179.991 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 100' ' ' SER . . . . . 0.461 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 3.8 p 162.93 159.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 110.048 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 101' ' ' SER . . . . . 0.429 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.5 OUTLIER -158.98 140.22 13.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.132 . . . . 0.0 109.997 -179.95 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 102' ' ' TYR . . . . . 0.661 ' HB2' HD23 ' A' ' 94' ' ' LEU . 69.7 m-85 -97.6 152.56 18.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 110.965 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -106.54 99.51 9.08 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.12 . . . . 0.0 109.273 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 104' ' ' LEU . . . . . 0.966 HD22 HD21 ' A' ' 94' ' ' LEU . 4.7 mp -97.04 155.81 16.63 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.515 1.134 . . . . 0.0 109.244 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -163.56 131.21 3.52 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.457 1.098 . . . . 0.0 109.265 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 106' ' ' ALA . . . . . 0.82 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -102.52 176.36 5.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.51 1.131 . . . . 0.0 109.276 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 36.9 m-20 -85.71 -32.59 21.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.284 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 75.4 m -125.78 156.4 39.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.978 -179.944 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 109' ' ' GLU . . . . . 0.449 ' O ' ' N ' ' A' ' 113' ' ' GLU . 4.6 tt0 -50.54 -47.96 57.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 110.29 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.724 HG13 ' H ' ' A' ' 111' ' ' GLU . 2.3 p -52.46 -64.51 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.46 1.1 . . . . 0.0 109.281 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 111' ' ' GLU . . . . . 0.82 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 2.9 mt-10 -49.58 -24.39 2.13 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.427 1.079 . . . . 0.0 110.302 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 112' ' ' MET . . . . . 0.446 ' SD ' ' HA ' ' A' ' 90' ' ' PHE . 3.5 ttp -86.52 -33.09 20.4 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.473 1.108 . . . . 0.0 110.986 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 113' ' ' GLU . . . . . 0.449 ' N ' ' O ' ' A' ' 109' ' ' GLU . 5.1 pt-20 -82.54 -38.12 24.21 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.129 . . . . 0.0 110.314 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -47.49 -59.69 3.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 110.252 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 115' ' ' TRP . . . . . 0.603 ' CD1' HD11 ' A' ' 24' ' ' LEU . 88.9 m95 -58.3 -52.86 63.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.135 . . . . 0.0 108.01 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 116' ' ' ILE . . . . . 0.43 HD11 ' HB3' ' A' ' 92' ' ' PHE . 10.8 mt -44.07 -27.4 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.129 . . . . 0.0 109.324 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 117' ' ' THR . . . . . 0.429 ' O ' ' HB2' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -90.2 -51.52 5.4 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.11 . . . . 0.0 110.363 179.982 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 118' ' ' ILE . . . . . 0.773 HG22 HD12 ' A' ' 119' ' ' LEU . 1.0 OUTLIER -54.85 -53.53 32.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 0.0 109.324 -179.977 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.773 HD12 HG22 ' A' ' 118' ' ' ILE . 7.4 mp -56.46 -57.33 12.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.4 1.063 . . . . 0.0 109.295 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 120' ' ' ASN . . . . . 0.455 ' O ' ' N ' ' A' ' 124' ' ' GLN . 20.7 m-20 -50.52 -47.83 57.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.265 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 121' ' ' LYS . . . . . 0.436 ' O ' ' N ' ' A' ' 125' ' ' LEU . 7.2 tptt -46.78 -69.8 0.12 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 0.0 109.309 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 122' ' ' ILE . . . . . 0.72 HG21 HD23 ' A' ' 75' ' ' LEU . 4.0 mp -49.86 -38.86 14.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 109.322 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 123' ' ' LEU . . . . . 0.761 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -63.67 -30.53 71.62 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.537 1.148 . . . . 0.0 109.304 -179.967 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 124' ' ' GLN . . . . . 0.455 ' N ' ' O ' ' A' ' 120' ' ' ASN . 2.2 mm-40 -89.59 -29.46 18.85 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 110.316 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 125' ' ' LEU . . . . . 0.514 HD23 ' N ' ' A' ' 125' ' ' LEU . 4.5 mt -79.59 -27.66 41.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 109.301 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 1.7 m-20 -66.4 -30.34 70.7 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.315 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.2 t80 -69.53 -38.57 77.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 111.013 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -80.53 -25.68 38.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.251 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 109.328 -179.996 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 18' ' ' ILE . . . . . 0.876 ' N ' ' HH ' ' A' ' 55' ' ' TYR . 2.9 mt . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.269 -0.641 . . . . 0.0 109.269 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 19' ' ' THR . . . . . 0.734 ' H ' HG22 ' A' ' 18' ' ' ILE . 0.0 OUTLIER 169.5 171.96 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 110.391 179.985 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.486 ' NZ ' ' CE2' ' A' ' 115' ' ' TRP . 15.6 tttm 166.48 158.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 21' ' ' HIS . . . . . 0.412 ' N ' ' CG ' ' A' ' 20' ' ' LYS . 17.8 p-80 -141.29 169.2 18.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.601 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 146.68 163.91 10.72 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.487 1.117 . . . . 0.0 111.001 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 63.8 m95 -84.86 133.39 34.31 Favored 'General case' 0 C--N 1.324 -0.506 0 N-CA-C 107.964 -1.124 . . . . 0.0 107.964 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.572 HD22 ' CD1' ' A' ' 115' ' ' TRP . 7.5 tp -136.46 162.37 33.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.134 . . . . 0.0 109.262 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 25' ' ' TYR . . . . . 0.5 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 7.0 m-85 -112.33 121.11 43.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 110.989 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.421 ' HG3' ' CD2' ' A' ' 104' ' ' LEU . 0.5 OUTLIER -114.63 131.34 56.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.098 . . . . 0.0 109.32 179.978 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.048 0 O-C-N 124.544 1.153 . . . . 0.0 110.997 -179.993 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 14.0 mmtt . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.295 -0.631 . . . . 0.0 109.295 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.5 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 23.7 ttp180 -78.53 115.31 18.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 110.259 -179.943 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 43' ' ' ARG . . . . . 0.459 ' N ' ' O ' ' A' ' 24' ' ' LEU . 0.0 OUTLIER -115.17 166.3 11.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 0.0 110.354 179.968 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 44' ' ' PHE . . . . . 0.523 ' CE1' ' HG2' ' A' ' 63' ' ' GLU . 31.1 t80 -88.73 95.09 10.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 110.977 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 45' ' ' PHE . . . . . 1.097 ' CD2' HD11 ' A' ' 57' ' ' LEU . 4.2 m-85 -73.84 100.0 3.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 110.986 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 46' ' ' HIS . . . . . 0.448 ' CE1' HD12 ' A' ' 65' ' ' ILE . 1.7 t-160 -111.57 113.61 26.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.467 1.104 . . . . 0.0 109.59 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 47' ' ' LEU . . . . . 0.581 HD23 ' HA ' ' A' ' 19' ' ' THR . 50.2 tp -80.77 132.57 35.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 109.292 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 48' ' ' ILE . . . . . 0.439 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.2 OUTLIER -137.24 147.88 26.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.572 1.17 . . . . 0.0 109.254 -179.991 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 49' ' ' GLN . . . . . 0.526 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 41.4 tt0 -88.24 133.36 34.06 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.113 . . . . 0.0 110.265 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.597 HD23 ' C ' ' A' ' 54' ' ' SER . 1.3 mm? . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.332 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 54' ' ' SER . . . . . 0.597 ' C ' HD23 ' A' ' 50' ' ' LEU . 73.8 m . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 110.005 -0.368 . . . . 0.0 110.005 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 55' ' ' TYR . . . . . 0.876 ' HH ' ' N ' ' A' ' 18' ' ' ILE . 2.0 m-85 -118.68 171.39 8.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.093 . . . . 0.0 111.003 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 56' ' ' ASN . . . . . 0.527 ' ND2' HD11 ' A' ' 50' ' ' LEU . 21.2 m-20 -165.54 124.79 1.71 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.299 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 1.097 HD11 ' CD2' ' A' ' 45' ' ' PHE . 1.5 tm? -91.34 101.91 14.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.108 . . . . 0.0 109.318 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 1.9 m-20 -100.28 135.67 41.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.566 1.166 . . . . 0.0 109.312 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 59' ' ' PHE . . . . . 0.555 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 13.7 p90 -106.05 128.3 53.76 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.096 . . . . 0.0 110.993 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 60' ' ' TYR . . . . . . . . . . . . . 58.8 m-85 -105.85 139.55 40.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 111.006 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -45.96 -31.28 2.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.293 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -142.52 172.11 13.14 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 63' ' ' GLU . . . . . 0.79 ' O ' HG23 ' A' ' 65' ' ' ILE . 6.8 mt-10 -53.76 -61.25 2.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 110.274 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.421 ' C ' ' O ' ' A' ' 63' ' ' GLU . 42.8 mttt -39.08 102.85 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.284 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 65' ' ' ILE . . . . . 0.79 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.5 OUTLIER -95.65 -143.35 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.541 1.151 . . . . 0.0 109.277 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 66' ' ' SER . . . . . 0.41 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.5 t 78.63 -54.46 0.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 109.991 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 39.9 mttt -60.66 -172.95 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 -179.958 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 11.6 mt-10 -72.89 128.24 88.36 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 110.317 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 164.0 34.06 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.512 1.796 . . . . 0.0 110.973 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 70' ' ' LYS . . . . . 0.403 ' HB2' ' CE1' ' A' ' 59' ' ' PHE . 1.7 mmtt -81.28 -20.34 41.09 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.555 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . 175.36 160.67 23.54 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.529 1.143 . . . . 0.0 110.969 -179.96 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.9 p -133.3 141.44 47.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 0.739 . . . . 0.0 110.034 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 73' ' ' ILE . . . . . 0.902 HG22 HD23 ' A' ' 75' ' ' LEU . 23.3 mt -96.96 114.17 33.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 109.304 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 13.0 m-85 -72.62 75.05 1.09 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.552 1.158 . . . . 0.0 110.988 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 75' ' ' LEU . . . . . 0.902 HD23 HG22 ' A' ' 73' ' ' ILE . 7.2 mt -48.2 -26.48 1.95 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.546 1.154 . . . . 0.0 109.253 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 11.5 t0 -59.75 -34.39 72.91 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.567 1.167 . . . . 0.0 109.304 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 77' ' ' SER . . . . . 0.413 ' O ' ' C ' ' A' ' 78' ' ' CYS . 4.6 m -92.12 -35.74 13.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 0.0 110.027 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 78' ' ' CYS . . . . . 0.594 ' HB3' HD11 ' A' ' 123' ' ' LEU . 8.3 t -40.79 133.3 2.1 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 0.0 108.284 179.949 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 2.1 mtt -87.6 -41.6 13.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.441 1.088 . . . . 0.0 111.032 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 172.42 168.09 33.34 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.557 1.161 . . . . 0.0 111.003 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.86 HG22 ' CD1' ' A' ' 94' ' ' LEU . 5.8 t -102.19 128.5 54.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.479 0.752 . . . . 0.0 109.259 -179.942 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 82' ' ' VAL . . . . . 0.483 HG22 ' O ' ' A' ' 93' ' ' GLU . 34.8 m -106.48 165.22 4.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.135 . . . . 0.0 109.266 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 57.9 mt-30 -99.83 143.63 29.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 110.33 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 84' ' ' ASN . . . . . 0.509 HD22 HD11 ' A' ' 103' ' ' LEU . 10.8 t30 -146.46 131.76 18.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.11 . . . . 0.0 109.287 -179.95 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 2.6 t30 -129.38 26.14 5.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.109 . . . . 0.0 109.259 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -87.61 -73.74 0.47 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.11 . . . . 0.0 109.319 179.96 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 87' ' ' VAL . . . . . 1.015 HG21 HD21 ' A' ' 103' ' ' LEU . 66.4 t -40.21 -80.36 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -136.34 179.18 6.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 110.314 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 8.1 mtt-85 -67.08 137.88 56.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 110.255 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 90' ' ' PHE . . . . . 0.544 ' CE1' ' HB3' ' A' ' 109' ' ' GLU . 24.1 m-85 58.74 81.61 0.16 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 111.003 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -141.13 140.1 34.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.3 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 92' ' ' PHE . . . . . 0.634 ' HB3' HD11 ' A' ' 116' ' ' ILE . 0.6 OUTLIER -139.72 142.52 36.85 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.134 . . . . 0.0 111.015 179.974 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 93' ' ' GLU . . . . . 0.53 ' C ' HD22 ' A' ' 94' ' ' LEU . 5.2 tt0 -102.82 147.49 26.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 110.275 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 94' ' ' LEU . . . . . 0.86 ' CD1' HG22 ' A' ' 81' ' ' VAL . 1.4 mm? -104.63 102.49 12.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 109.308 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 11.6 mmtt -70.46 99.47 1.61 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 109.281 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 96' ' ' MET . . . . . 0.43 ' HE2' ' N ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -87.19 165.69 15.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 111.045 179.926 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -100.46 -13.2 18.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 0.0 110.262 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 3.1 t0 -86.93 45.39 1.26 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.279 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 99' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 43.61 77.34 0.07 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.448 1.093 . . . . 0.0 109.287 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 100' ' ' SER . . . . . 0.4 ' O ' ' HB2' ' A' ' 96' ' ' MET . 2.3 m 170.04 175.31 0.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.976 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 101' ' ' SER . . . . . 0.425 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.5 OUTLIER -164.97 134.46 3.6 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 0.0 109.999 -179.993 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 102' ' ' TYR . . . . . 0.402 ' CE2' HG12 ' A' ' 73' ' ' ILE . 23.3 m-85 -97.27 128.77 44.42 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 110.986 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 103' ' ' LEU . . . . . 1.015 HD21 HG21 ' A' ' 87' ' ' VAL . 23.4 tp -95.44 101.05 12.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.303 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 104' ' ' LEU . . . . . 0.571 ' HG ' HD23 ' A' ' 94' ' ' LEU . 32.6 mt -91.76 157.19 17.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -163.2 123.06 2.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.105 . . . . 0.0 109.311 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 106' ' ' ALA . . . . . 0.788 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -100.95 179.72 4.3 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.509 1.13 . . . . 0.0 109.323 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -88.43 -37.8 15.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 109.259 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 53.5 m -120.02 153.55 35.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.554 1.159 . . . . 0.0 110.0 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 109' ' ' GLU . . . . . 0.544 ' HB3' ' CE1' ' A' ' 90' ' ' PHE . 14.3 pt-20 -48.15 -46.66 34.75 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 110.34 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.771 HG13 ' H ' ' A' ' 111' ' ' GLU . 2.4 p -52.83 -66.46 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 109.292 179.962 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 111' ' ' GLU . . . . . 0.788 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 3.3 mt-10 -47.56 -23.58 0.68 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 110.319 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 112' ' ' MET . . . . . 0.45 ' SD ' ' HA ' ' A' ' 90' ' ' PHE . 0.4 OUTLIER -88.9 -32.62 17.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 110.997 179.98 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 113' ' ' GLU . . . . . 0.47 ' N ' ' O ' ' A' ' 109' ' ' GLU . 7.0 pt-20 -81.09 -44.13 18.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 110.297 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 114' ' ' GLU . . . . . 0.461 ' N ' ' CG ' ' A' ' 113' ' ' GLU . 2.6 mt-10 -44.98 -64.34 0.73 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.561 1.163 . . . . 0.0 110.339 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 115' ' ' TRP . . . . . 0.572 ' CD1' HD22 ' A' ' 24' ' ' LEU . 63.9 m95 -51.89 -55.39 20.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 107.988 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 116' ' ' ILE . . . . . 0.634 HD11 ' HB3' ' A' ' 92' ' ' PHE . 21.5 mt -44.59 -27.49 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 0.0 109.242 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 117' ' ' THR . . . . . 0.417 ' O ' ' HB2' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -90.29 -43.98 10.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.11 . . . . 0.0 110.397 -179.981 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 118' ' ' ILE . . . . . 0.645 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -59.18 -62.41 1.04 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.506 1.129 . . . . 0.0 109.33 179.991 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.645 ' N ' HG22 ' A' ' 118' ' ' ILE . 77.8 mt -51.58 -52.95 43.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.452 1.095 . . . . 0.0 109.305 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 120' ' ' ASN . . . . . 0.455 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 20.8 m-20 -51.25 -50.92 58.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 109.332 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 121' ' ' LYS . . . . . 0.465 ' HB3' ' CD1' ' A' ' 18' ' ' ILE . 6.1 mptt -45.89 -64.55 0.71 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 122' ' ' ILE . . . . . 0.584 HG21 HD12 ' A' ' 75' ' ' LEU . 4.2 mp -55.43 -36.84 42.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.455 1.097 . . . . 0.0 109.25 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 123' ' ' LEU . . . . . 0.594 HD11 ' HB3' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -59.97 -60.1 4.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 109.288 -179.932 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 7.0 mt-30 -62.29 -43.93 97.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.449 1.093 . . . . 0.0 110.295 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 125' ' ' LEU . . . . . 0.45 HD22 HD11 ' A' ' 18' ' ' ILE . 6.0 mp -62.32 -34.06 75.89 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.536 1.147 . . . . 0.0 109.323 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 126' ' ' ASN . . . . . 0.421 ' N ' ' O ' ' A' ' 122' ' ' ILE . 0.4 OUTLIER -60.73 -33.2 72.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.535 1.147 . . . . 0.0 109.365 179.949 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -69.11 -39.41 78.96 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.472 1.107 . . . . 0.0 110.965 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -79.47 -24.77 42.15 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.511 1.132 . . . . 0.0 110.294 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.55 1.156 . . . . 0.0 109.316 179.979 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 18' ' ' ILE . . . . . 0.864 ' N ' ' HH ' ' A' ' 55' ' ' TYR . 1.2 mt . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.273 -0.64 . . . . 0.0 109.273 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 19' ' ' THR . . . . . 0.884 ' HA ' HD23 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 167.45 171.29 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.534 1.147 . . . . 0.0 110.368 179.961 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.551 ' HG2' ' CZ2' ' A' ' 115' ' ' TRP . 0.0 OUTLIER -179.55 145.51 0.24 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 109.297 179.964 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 21' ' ' HIS . . . . . 0.416 ' N ' ' HG3' ' A' ' 20' ' ' LYS . 18.5 p-80 -153.82 128.89 9.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 109.578 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -175.54 162.91 32.47 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.543 1.152 . . . . 0.0 110.985 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 23' ' ' TRP . . . . . 0.411 ' CE3' ' HG2' ' A' ' 42' ' ' ARG . 81.7 m95 -73.48 119.44 17.71 Favored 'General case' 0 C--N 1.325 -0.465 0 N-CA-C 108.048 -1.093 . . . . 0.0 108.048 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.47 ' HB3' ' CD1' ' A' ' 45' ' ' PHE . 3.1 tp -122.55 172.5 8.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.279 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 25' ' ' TYR . . . . . 0.446 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 55.2 m-85 -122.8 104.17 9.11 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 110.985 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 18.4 ttpp -75.34 156.05 35.91 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 27' ' ' GLY . . . . . 0.415 ' N ' ' O ' ' A' ' 103' ' ' LEU . . . . . . . . 0 CA--C 1.53 0.97 0 O-C-N 124.484 1.115 . . . . 0.0 111.005 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.446 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 0.0 OUTLIER -82.94 122.72 28.64 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.107 . . . . 0.0 110.274 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -133.4 164.04 28.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 110.295 179.942 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 44' ' ' PHE . . . . . 0.558 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 58.8 t80 -97.23 101.36 12.9 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.526 1.141 . . . . 0.0 111.019 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 45' ' ' PHE . . . . . 0.47 ' CD1' ' HB3' ' A' ' 24' ' ' LEU . 29.4 m-85 -84.2 111.82 19.71 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.132 . . . . 0.0 111.016 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 46' ' ' HIS . . . . . 0.48 ' ND1' HD12 ' A' ' 65' ' ' ILE . 3.2 t-160 -109.3 129.24 55.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.139 . . . . 0.0 109.584 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 47' ' ' LEU . . . . . 0.884 HD23 ' HA ' ' A' ' 19' ' ' THR . 41.4 tp -98.02 134.45 41.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.447 1.092 . . . . 0.0 109.295 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 48' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -137.23 143.53 34.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.367 179.949 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 49' ' ' GLN . . . . . 0.586 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 42.0 tt0 -93.18 111.44 23.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.45 1.094 . . . . 0.0 110.297 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.531 HD22 ' O ' ' A' ' 54' ' ' SER . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.272 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 54' ' ' SER . . . . . 0.531 ' O ' HD22 ' A' ' 50' ' ' LEU . 6.6 t . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.074 -0.343 . . . . 0.0 110.074 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 55' ' ' TYR . . . . . 0.864 ' HH ' ' N ' ' A' ' 18' ' ' ILE . 3.1 m-85 -109.73 159.05 17.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.149 . . . . 0.0 110.992 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 56' ' ' ASN . . . . . 0.451 ' CG ' HD21 ' A' ' 50' ' ' LEU . 7.3 m-20 -146.1 131.21 18.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 109.323 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.518 HD23 HD13 ' A' ' 73' ' ' ILE . 26.6 tp -91.72 101.67 14.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 1.4 m-20 -105.15 122.46 45.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.325 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 59' ' ' PHE . . . . . 0.534 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 19.0 p90 -107.04 136.58 46.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 110.985 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 60' ' ' TYR . . . . . 0.637 ' CG ' HG22 ' A' ' 65' ' ' ILE . 8.7 m-85 -113.57 158.64 20.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 111.023 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 1.2 ttmt -55.57 -36.18 66.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.339 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -135.75 -178.65 5.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 179.959 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 63' ' ' GLU . . . . . 0.62 ' O ' HG23 ' A' ' 65' ' ' ILE . 33.0 mt-10 -66.28 -42.95 87.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 110.359 179.91 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 51.6 mttt -60.09 98.31 0.06 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.441 1.088 . . . . 0.0 109.345 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 65' ' ' ILE . . . . . 0.637 HG22 ' CG ' ' A' ' 60' ' ' TYR . 0.4 OUTLIER -89.81 -142.5 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 -179.97 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 66' ' ' SER . . . . . 0.497 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.4 t 85.3 -46.61 0.07 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 109.998 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 28.4 mttt -73.51 -171.15 0.94 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.305 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -69.88 127.11 92.69 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 110.255 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 174.54 12.61 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.487 1.782 . . . . 0.0 111.03 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 70' ' ' LYS . . . . . 0.522 ' HB2' ' CD2' ' A' ' 59' ' ' PHE . 0.1 OUTLIER -90.04 -25.68 20.68 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.48 1.113 . . . . 0.0 109.272 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.534 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . 175.54 162.13 26.17 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.525 1.14 . . . . 0.0 110.974 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 72' ' ' SER . . . . . 0.406 ' HA ' ' O ' ' A' ' 57' ' ' LEU . 0.5 OUTLIER -137.63 123.85 20.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 0.758 . . . . 0.0 110.029 179.962 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 73' ' ' ILE . . . . . 0.577 HG12 ' CD2' ' A' ' 102' ' ' TYR . 3.4 mt -80.34 126.04 39.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 0.0 109.327 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 3.5 m-30 -75.79 77.45 2.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 111.03 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 75' ' ' LEU . . . . . 0.552 HD23 HG22 ' A' ' 73' ' ' ILE . 7.8 mt -53.04 -21.88 5.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 0.0 109.268 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 13.6 t70 -68.46 -22.81 64.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.268 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 67.9 m -107.77 -19.5 13.51 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.138 . . . . 0.0 109.999 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 78' ' ' CYS . . . . . 0.728 ' SG ' HD21 ' A' ' 123' ' ' LEU . 42.2 t -50.86 121.46 5.99 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 108.323 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 79' ' ' MET . . . . . 0.412 ' N ' ' O ' ' A' ' 95' ' ' LYS . 2.1 mtt -80.0 -28.52 39.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.149 . . . . 0.0 111.024 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 153.11 156.34 7.54 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.492 1.12 . . . . 0.0 111.007 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.758 HG22 HD12 ' A' ' 94' ' ' LEU . 40.4 t -87.11 139.95 16.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.44 0.729 . . . . 0.0 109.322 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 82' ' ' VAL . . . . . 0.603 HG22 ' O ' ' A' ' 93' ' ' GLU . 17.6 m -112.85 170.09 4.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 109.349 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 34.7 mt-30 -104.98 137.0 43.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 0.0 110.29 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 84' ' ' ASN . . . . . 0.542 ' O ' ' HB3' ' A' ' 91' ' ' ALA . 3.3 t30 -150.05 85.65 1.41 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.528 1.142 . . . . 0.0 109.294 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 8.2 p30 -94.83 26.75 3.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.319 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 5.7 mmmt -89.3 -53.95 4.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.113 . . . . 0.0 109.301 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 87' ' ' VAL . . . . . 0.552 HG23 ' N ' ' A' ' 88' ' ' ARG . 16.5 m -72.03 -54.64 16.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.546 1.154 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 88' ' ' ARG . . . . . 0.992 ' HB3' ' HB2' ' A' ' 91' ' ' ALA . 5.9 ttm180 -132.17 129.69 40.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.438 1.086 . . . . 0.0 110.319 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 89' ' ' ARG . . . . . 0.455 ' C ' ' O ' ' A' ' 88' ' ' ARG . 0.1 OUTLIER -34.11 -37.59 0.05 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.1 . . . . 0.0 110.289 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 90' ' ' PHE . . . . . 0.439 ' N ' ' O ' ' A' ' 88' ' ' ARG . 13.9 m-85 -124.24 64.17 1.08 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 110.983 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 91' ' ' ALA . . . . . 0.992 ' HB2' ' HB3' ' A' ' 88' ' ' ARG . . . -118.1 128.66 54.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.342 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 92' ' ' PHE . . . . . 0.545 ' CZ ' ' HB3' ' A' ' 104' ' ' LEU . 1.4 p90 -128.57 141.3 51.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 110.974 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 93' ' ' GLU . . . . . 0.603 ' O ' HG22 ' A' ' 82' ' ' VAL . 4.6 tt0 -99.35 142.14 31.22 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.513 1.133 . . . . 0.0 110.311 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 94' ' ' LEU . . . . . 0.758 HD12 HG22 ' A' ' 81' ' ' VAL . 1.8 mm? -100.33 110.75 22.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.516 1.135 . . . . 0.0 109.255 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 95' ' ' LYS . . . . . 0.412 ' O ' ' N ' ' A' ' 79' ' ' MET . 9.2 mmtt -81.84 120.87 25.73 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 109.314 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 31.2 mmm -111.73 166.99 10.7 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 1.153 . . . . 0.0 110.996 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -93.9 -15.21 25.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 110.321 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 98' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 99' ' ' LYS . 1.0 OUTLIER -86.47 42.96 1.03 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 109.303 179.976 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 99' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 98' ' ' ASP . 6.6 mttt 39.49 61.88 1.29 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.279 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 100' ' ' SER . . . . . . . . . . . . . 1.5 m -167.74 163.56 14.25 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 110.018 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 101' ' ' SER . . . . . 0.45 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.3 OUTLIER -163.3 143.78 9.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.474 1.109 . . . . 0.0 109.998 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 102' ' ' TYR . . . . . 0.676 ' HB2' HD23 ' A' ' 94' ' ' LEU . 57.8 m-85 -103.82 154.76 19.23 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.529 1.143 . . . . 0.0 110.968 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 103' ' ' LEU . . . . . 0.415 ' O ' ' N ' ' A' ' 27' ' ' GLY . 25.9 tp -110.93 94.8 5.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.131 . . . . 0.0 109.329 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 104' ' ' LEU . . . . . 0.545 ' HB3' ' CZ ' ' A' ' 92' ' ' PHE . 5.9 mp -93.62 157.84 15.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.105 . . . . 0.0 109.309 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -160.82 132.56 5.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.53 1.144 . . . . 0.0 109.301 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 106' ' ' ALA . . . . . 0.744 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -105.13 177.71 4.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 0.0 109.329 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 57.6 t0 -90.37 -41.46 11.48 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 109.272 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 20.1 m -115.9 142.62 46.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.996 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 109' ' ' GLU . . . . . 0.444 ' O ' ' HB3' ' A' ' 112' ' ' MET . 1.3 pm0 -39.83 -50.43 2.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.457 1.098 . . . . 0.0 110.325 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.635 HG13 ' H ' ' A' ' 111' ' ' GLU . 0.7 OUTLIER -50.57 -66.64 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.517 1.135 . . . . 0.0 109.318 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 111' ' ' GLU . . . . . 0.744 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 1.9 mt-10 -44.91 -29.58 0.84 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.275 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 112' ' ' MET . . . . . 0.552 ' HB2' ' HB3' ' A' ' 106' ' ' ALA . 2.5 ttp -82.72 -33.37 27.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 0.0 110.965 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 113' ' ' GLU . . . . . 0.468 ' N ' ' O ' ' A' ' 110' ' ' VAL . 8.0 pt-20 -81.2 -37.64 28.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.496 1.123 . . . . 0.0 110.3 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -47.94 -47.6 32.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 110.337 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 115' ' ' TRP . . . . . 0.551 ' CZ2' ' HG2' ' A' ' 20' ' ' LYS . 90.0 m95 -71.11 -56.8 5.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 108.037 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 116' ' ' ILE . . . . . 0.445 ' O ' ' ND2' ' A' ' 120' ' ' ASN . 19.2 mt -40.49 -30.35 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.315 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 117' ' ' THR . . . . . 0.431 ' N ' ' C ' ' A' ' 115' ' ' TRP . 0.9 OUTLIER -88.71 -53.28 4.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 0.0 110.371 -179.996 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 118' ' ' ILE . . . . . 0.748 HG22 HD12 ' A' ' 119' ' ' LEU . 1.0 OUTLIER -51.97 -53.76 16.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.542 1.151 . . . . 0.0 109.317 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.748 HD12 HG22 ' A' ' 118' ' ' ILE . 7.7 mp -53.2 -58.49 6.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 109.284 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 120' ' ' ASN . . . . . 0.445 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 34.9 m-20 -54.24 -38.96 66.33 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.345 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 121' ' ' LYS . . . . . 0.424 ' HB2' ' O ' ' A' ' 117' ' ' THR . 9.4 tptt -53.46 -55.03 28.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.133 . . . . 0.0 109.286 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 122' ' ' ILE . . . . . 0.644 HD12 ' O ' ' A' ' 118' ' ' ILE . 3.6 mp -64.18 -36.05 75.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 109.296 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 123' ' ' LEU . . . . . 0.728 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -70.86 -18.75 62.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.324 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 124' ' ' GLN . . . . . 0.443 ' N ' ' O ' ' A' ' 120' ' ' ASN . 44.6 mt-30 -93.75 -26.18 17.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 110.317 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 125' ' ' LEU . . . . . 0.459 ' CD2' HD11 ' A' ' 18' ' ' ILE . 0.7 OUTLIER -92.21 -47.12 7.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.113 . . . . 0.0 109.257 -179.948 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 126' ' ' ASN . . . . . 0.495 ' ND2' ' HA ' ' A' ' 123' ' ' LEU . 40.3 p-10 -49.26 -33.96 14.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 127' ' ' PHE . . . . . 0.495 ' N ' ' OD1' ' A' ' 126' ' ' ASN . 1.9 t80 -66.19 -42.11 89.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.127 . . . . 0.0 110.999 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 -79.96 -26.75 39.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.102 . . . . 0.0 110.315 -180.0 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.553 1.158 . . . . 0.0 109.313 179.957 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 18' ' ' ILE . . . . . 0.776 ' N ' ' HH ' ' A' ' 55' ' ' TYR . 1.1 mt . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 19' ' ' THR . . . . . 0.807 ' HA ' HD23 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 169.92 170.87 0.06 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.502 1.126 . . . . 0.0 110.392 -179.979 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.558 ' HG2' ' CZ2' ' A' ' 115' ' ' TRP . 0.0 OUTLIER -179.25 142.78 0.19 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.322 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 21' ' ' HIS . . . . . 0.435 ' N ' ' HG3' ' A' ' 20' ' ' LYS . 46.1 p-80 -143.24 140.62 30.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.607 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 162.3 167.12 22.26 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.513 1.133 . . . . 0.0 111.031 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 71.3 m95 -82.41 155.14 24.83 Favored 'General case' 0 C--N 1.324 -0.507 0 N-CA-C 108.005 -1.109 . . . . 0.0 108.005 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.682 HD11 ' CD1' ' A' ' 115' ' ' TRP . 8.8 mt -147.22 -176.71 5.33 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.572 1.17 . . . . 0.0 109.3 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 25' ' ' TYR . . . . . 0.756 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 29.0 m-85 -129.72 84.79 2.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.102 . . . . 0.0 110.941 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.428 ' HG2' ' N ' ' A' ' 27' ' ' GLY . 0.9 OUTLIER -82.81 142.31 31.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.276 179.993 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 27' ' ' GLY . . . . . 0.428 ' N ' ' HG2' ' A' ' 26' ' ' LYS . . . . . . . . 0 CA--C 1.53 1.0 0 O-C-N 124.466 1.103 . . . . 0.0 111.053 179.953 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 1.9 tmtt? . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.241 -0.651 . . . . 0.0 109.241 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.468 ' HB2' ' CE1' ' A' ' 25' ' ' TYR . 6.8 ttt180 -84.93 125.8 32.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.573 1.17 . . . . 0.0 110.282 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 2.5 mtm-85 -149.36 153.4 37.36 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 0.0 110.29 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 44' ' ' PHE . . . . . 0.406 ' O ' ' HA ' ' A' ' 59' ' ' PHE . 32.2 t80 -78.99 139.63 38.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 110.96 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 45' ' ' PHE . . . . . . . . . . . . . 11.6 m-85 -128.36 111.47 13.37 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 110.964 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 46' ' ' HIS . . . . . 0.499 ' ND1' HD12 ' A' ' 65' ' ' ILE . 1.6 t-160 -110.25 130.35 55.56 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.43 1.082 . . . . 0.0 109.557 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 47' ' ' LEU . . . . . 0.807 HD23 ' HA ' ' A' ' 19' ' ' THR . 57.3 tp -87.92 130.47 34.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 0.0 109.303 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 48' ' ' ILE . . . . . 0.442 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -136.25 144.62 32.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 -179.972 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 49' ' ' GLN . . . . . 0.574 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 25.1 tt0 -91.84 118.18 30.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 0.0 110.284 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.778 HD21 ' CG ' ' A' ' 56' ' ' ASN . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 0.0 109.306 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 73.9 m . . . . . 0 N--CA 1.452 -0.348 0 N-CA-C 110.002 -0.37 . . . . 0.0 110.002 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 55' ' ' TYR . . . . . 0.776 ' HH ' ' N ' ' A' ' 18' ' ' ILE . 2.0 m-85 -121.71 142.38 50.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 110.971 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 56' ' ' ASN . . . . . 0.778 ' CG ' HD21 ' A' ' 50' ' ' LEU . 13.1 m-20 -133.54 132.48 40.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.28 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.403 ' O ' ' HA ' ' A' ' 72' ' ' SER . 33.7 tp -92.31 102.86 15.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.454 1.096 . . . . 0.0 109.327 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 5.5 m-20 -97.57 135.32 39.57 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.138 . . . . 0.0 109.324 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 59' ' ' PHE . . . . . 0.511 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 30.7 p90 -115.89 142.73 46.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.109 . . . . 0.0 111.01 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 60' ' ' TYR . . . . . 0.466 ' CD1' HG22 ' A' ' 65' ' ' ILE . 15.4 m-85 -121.86 166.36 14.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.462 1.101 . . . . 0.0 110.962 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 1.2 ttpt -71.42 -29.52 64.99 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.118 . . . . 0.0 109.321 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 2.2 p30 -134.57 172.73 12.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 109.316 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 63' ' ' GLU . . . . . 0.612 ' O ' HG23 ' A' ' 65' ' ' ILE . 15.1 mt-10 -64.64 -37.32 87.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 110.297 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 45.3 mttt -60.89 97.99 0.06 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 109.317 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 65' ' ' ILE . . . . . 0.612 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.5 OUTLIER -91.8 -141.7 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.14 . . . . 0.0 109.354 179.961 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 66' ' ' SER . . . . . 0.439 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.1 t 81.67 -55.03 0.26 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.46 1.1 . . . . 0.0 110.056 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 14.3 mttt -63.76 -163.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.112 . . . . 0.0 109.319 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -81.26 127.23 74.57 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 110.301 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -178.72 4.37 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.467 1.772 . . . . 0.0 110.959 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 70' ' ' LYS . . . . . 0.503 ' HB2' ' CE2' ' A' ' 59' ' ' PHE . 5.2 mmtt -93.5 -18.61 22.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.112 . . . . 0.0 109.33 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.511 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . 175.88 -154.46 17.31 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.456 1.098 . . . . 0.0 111.028 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 72' ' ' SER . . . . . 0.403 ' HA ' ' O ' ' A' ' 57' ' ' LEU . 34.8 t -173.21 169.23 4.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.445 0.733 . . . . 0.0 109.963 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 73' ' ' ILE . . . . . 0.85 HG22 HD23 ' A' ' 75' ' ' LEU . 2.8 mt -120.4 123.81 71.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.451 1.095 . . . . 0.0 109.304 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 13.7 m-85 -76.73 79.24 3.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 111.012 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 75' ' ' LEU . . . . . 0.85 HD23 HG22 ' A' ' 73' ' ' ILE . 18.5 mt -53.75 -30.29 43.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.323 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 4.5 p-10 -63.54 -23.01 67.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.477 1.111 . . . . 0.0 109.283 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 4.8 m -104.05 -32.76 9.05 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.146 . . . . 0.0 110.028 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 78' ' ' CYS . . . . . 0.532 ' HB3' HD11 ' A' ' 123' ' ' LEU . 7.7 t -43.63 133.7 4.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.13 . . . . 0.0 108.278 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 3.8 mtp -86.74 -37.15 18.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 111.011 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 80' ' ' GLY . . . . . 0.722 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 166.7 178.72 39.44 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.518 1.136 . . . . 0.0 110.992 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.496 HG22 ' CD1' ' A' ' 94' ' ' LEU . 5.5 t -108.37 126.72 65.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.537 0.786 . . . . 0.0 109.285 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 82' ' ' VAL . . . . . 0.644 HG22 ' O ' ' A' ' 93' ' ' GLU . 27.4 m -98.92 165.34 2.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.522 1.139 . . . . 0.0 109.295 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 6.1 mt-30 -107.12 133.24 52.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.464 1.102 . . . . 0.0 110.296 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 84' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -123.93 -170.64 2.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.152 . . . . 0.0 109.306 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 1.9 t-20 173.92 -34.76 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 109.314 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 14.0 mmtt -51.23 -23.9 3.87 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.137 . . . . 0.0 109.267 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 87' ' ' VAL . . . . . 0.565 HG23 ' N ' ' A' ' 88' ' ' ARG . 11.1 m -99.42 -54.32 6.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 109.321 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 88' ' ' ARG . . . . . 0.662 ' HB3' ' HB2' ' A' ' 91' ' ' ALA . 1.8 ttm180 -147.84 131.92 17.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 110.31 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 89' ' ' ARG . . . . . 0.462 ' C ' ' O ' ' A' ' 88' ' ' ARG . 0.1 OUTLIER -34.18 -46.67 0.26 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 110.3 -179.992 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 90' ' ' PHE . . . . . 0.456 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 3.4 m-85 -115.04 78.39 1.16 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 111.015 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 91' ' ' ALA . . . . . 0.662 ' HB2' ' HB3' ' A' ' 88' ' ' ARG . . . -135.83 130.34 33.79 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.27 -179.943 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 92' ' ' PHE . . . . . 0.561 ' CE2' ' HB2' ' A' ' 104' ' ' LEU . 8.2 p90 -129.59 136.8 50.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.566 1.166 . . . . 0.0 111.026 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 93' ' ' GLU . . . . . 0.644 ' O ' HG22 ' A' ' 82' ' ' VAL . 1.9 tt0 -98.87 142.05 30.88 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.136 . . . . 0.0 110.276 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 94' ' ' LEU . . . . . 0.994 HD11 ' CD2' ' A' ' 119' ' ' LEU . 2.9 mm? -97.82 104.13 16.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 109.325 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 14.5 mmtt -74.01 108.79 7.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.154 . . . . 0.0 109.34 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 96' ' ' MET . . . . . 0.577 ' HG3' ' CE2' ' A' ' 102' ' ' TYR . 79.5 mmm -98.31 161.17 13.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 110.938 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -93.63 -14.57 26.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.436 1.085 . . . . 0.0 110.245 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 56.2 m-20 -86.94 44.89 1.21 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.14 . . . . 0.0 109.329 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 99' ' ' LYS . . . . . 0.403 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.4 OUTLIER 41.49 80.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.112 . . . . 0.0 109.285 -179.99 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 100' ' ' SER . . . . . 0.403 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 5.6 t 166.22 170.43 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 109.963 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 101' ' ' SER . . . . . 0.426 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 1.8 p -165.11 138.91 4.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 109.997 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 102' ' ' TYR . . . . . 0.577 ' CE2' ' HG3' ' A' ' 96' ' ' MET . 10.8 m-85 -101.96 123.79 46.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 111.037 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -85.17 95.35 9.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.473 1.108 . . . . 0.0 109.273 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 104' ' ' LEU . . . . . 0.561 ' HB2' ' CE2' ' A' ' 92' ' ' PHE . 80.7 mt -91.97 160.1 15.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.11 . . . . 0.0 109.319 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 105' ' ' ALA . . . . . 0.756 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -162.94 143.36 9.39 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 0.0 109.304 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 106' ' ' ALA . . . . . 0.805 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -109.15 169.71 8.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 109.308 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 30.6 m-20 -82.66 -15.92 50.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 109.327 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 73.4 m -144.71 163.88 32.66 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.116 . . . . 0.0 109.981 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 109' ' ' GLU . . . . . 0.401 ' O ' ' HB3' ' A' ' 112' ' ' MET . 15.1 pt-20 -55.84 -44.84 78.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.68 HG13 ' H ' ' A' ' 111' ' ' GLU . 5.4 p -55.76 -61.81 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 109.318 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 111' ' ' GLU . . . . . 0.805 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 13.3 mt-10 -54.05 -18.77 3.93 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 110.315 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 112' ' ' MET . . . . . 0.456 ' SD ' ' HA ' ' A' ' 90' ' ' PHE . 3.0 ttp -90.54 -32.67 16.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.138 . . . . 0.0 111.019 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 113' ' ' GLU . . . . . 0.401 ' HG2' ' O ' ' A' ' 110' ' ' VAL . 6.3 pt-20 -84.72 -34.5 22.91 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.467 1.104 . . . . 0.0 110.281 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 114' ' ' GLU . . . . . 0.409 ' HG3' ' O ' ' A' ' 110' ' ' VAL . 1.8 mt-10 -52.58 -56.93 11.86 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.438 1.086 . . . . 0.0 110.263 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 115' ' ' TRP . . . . . 0.682 ' CD1' HD11 ' A' ' 24' ' ' LEU . 92.7 m95 -65.41 -56.34 13.06 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 108.017 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 116' ' ' ILE . . . . . 0.454 ' C ' ' O ' ' A' ' 115' ' ' TRP . 4.9 mt -36.06 -34.93 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.525 1.141 . . . . 0.0 109.366 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 117' ' ' THR . . . . . 0.612 ' O ' ' N ' ' A' ' 121' ' ' LYS . 1.0 OUTLIER -81.83 -66.84 0.84 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 110.43 179.937 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 118' ' ' ILE . . . . . 0.834 ' O ' HD12 ' A' ' 122' ' ' ILE . 1.2 mp -39.23 -50.29 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.994 ' CD2' HD11 ' A' ' 94' ' ' LEU . 2.6 mp -54.56 -64.49 0.82 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.298 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 120' ' ' ASN . . . . . 0.588 ' OD1' ' C ' ' A' ' 120' ' ' ASN . 18.4 p30 -63.76 -10.41 19.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.446 1.091 . . . . 0.0 109.314 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 121' ' ' LYS . . . . . 0.612 ' N ' ' O ' ' A' ' 117' ' ' THR . 4.3 tptt -75.32 -56.54 4.62 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.327 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 122' ' ' ILE . . . . . 0.834 HD12 ' O ' ' A' ' 118' ' ' ILE . 4.6 mp -68.35 -33.17 58.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.507 1.129 . . . . 0.0 109.325 179.948 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 123' ' ' LEU . . . . . 0.722 HD23 ' HA2' ' A' ' 80' ' ' GLY . 0.0 OUTLIER -57.63 -59.52 5.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.456 1.097 . . . . 0.0 109.332 179.998 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 5.3 mm-40 -61.11 -44.22 97.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 110.321 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 125' ' ' LEU . . . . . 0.532 ' CD2' HD11 ' A' ' 18' ' ' ILE . 5.1 mp -60.81 -37.68 82.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 126' ' ' ASN . . . . . 0.442 ' N ' ' O ' ' A' ' 122' ' ' ILE . 2.4 m-20 -61.91 -38.12 87.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 18.1 t80 -68.09 -45.59 73.31 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.465 1.103 . . . . 0.0 111.004 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 4.8 mt-10 -67.49 -23.65 65.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 0.0 110.329 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 109.307 179.986 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 18' ' ' ILE . . . . . 0.756 HG22 ' H ' ' A' ' 19' ' ' THR . 1.6 mt . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 19' ' ' THR . . . . . 0.819 ' HA ' HD23 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 170.07 169.49 0.06 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.145 . . . . 0.0 110.418 -179.999 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.522 ' HE3' ' CE2' ' A' ' 115' ' ' TRP . 45.6 tttp -177.31 166.57 2.32 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 19.1 p-80 -154.7 158.9 40.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.598 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 147.75 179.7 23.96 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.477 1.11 . . . . 0.0 111.035 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 23' ' ' TRP . . . . . 0.432 ' CH2' ' HA ' ' A' ' 62' ' ' ASP . 17.8 m95 -110.58 116.74 31.89 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.042 -1.096 . . . . 0.0 108.042 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.911 HD11 ' CD1' ' A' ' 115' ' ' TRP . 5.9 mt -104.14 -177.32 3.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.307 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 25' ' ' TYR . . . . . 0.833 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 22.0 m-85 -119.37 95.35 4.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.137 . . . . 0.0 110.994 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.5 ttpt -83.44 155.01 23.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.443 1.089 . . . . 0.0 109.311 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.005 0 O-C-N 124.522 1.138 . . . . 0.0 111.016 -179.995 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.449 ' HA ' ' O ' ' A' ' 24' ' ' LEU . 12.2 ttp180 -93.54 132.14 38.12 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.547 1.155 . . . . 0.0 110.321 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 2.4 mpp_? -143.74 154.16 43.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.527 1.142 . . . . 0.0 110.261 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 44' ' ' PHE . . . . . 0.564 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 12.2 t80 -82.83 100.68 10.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 110.997 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 45' ' ' PHE . . . . . 1.047 ' CD2' HD11 ' A' ' 57' ' ' LEU . 5.0 m-85 -74.6 104.98 5.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.483 1.115 . . . . 0.0 110.985 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 46' ' ' HIS . . . . . 0.47 ' O ' HD22 ' A' ' 57' ' ' LEU . 4.7 t-160 -109.18 121.46 45.2 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.522 1.139 . . . . 0.0 109.589 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 47' ' ' LEU . . . . . 0.819 HD23 ' HA ' ' A' ' 19' ' ' THR . 45.3 tp -93.29 136.39 33.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 109.304 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 48' ' ' ILE . . . . . 0.442 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -143.92 146.24 21.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.27 -179.993 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 49' ' ' GLN . . . . . 0.524 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 52.5 tt0 -81.64 134.31 35.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 110.302 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.615 HD23 ' C ' ' A' ' 54' ' ' SER . 1.6 mm? . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.302 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 54' ' ' SER . . . . . 0.615 ' C ' HD23 ' A' ' 50' ' ' LEU . 73.7 m . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.021 -0.362 . . . . 0.0 110.021 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 55' ' ' TYR . . . . . 0.726 ' HH ' ' N ' ' A' ' 18' ' ' ILE . 1.5 m-30 -123.21 161.39 24.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 110.97 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 56' ' ' ASN . . . . . 0.536 ' ND2' ' O ' ' A' ' 55' ' ' TYR . 0.9 OUTLIER -152.63 123.72 7.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.33 179.99 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 1.047 HD11 ' CD2' ' A' ' 45' ' ' PHE . 1.5 tm? -91.52 102.1 14.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 0.0 109.242 -179.936 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 3.4 m-20 -102.26 119.52 38.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.277 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 59' ' ' PHE . . . . . 0.557 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 28.2 p90 -100.63 136.17 40.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 111.037 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 60' ' ' TYR . . . . . 0.651 ' CG ' HG22 ' A' ' 65' ' ' ILE . 32.2 m-85 -113.56 175.91 5.25 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 111.003 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 61' ' ' LYS . . . . . 0.404 ' HB3' ' CE ' ' A' ' 70' ' ' LYS . 0.0 OUTLIER -75.47 -28.66 59.32 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.516 1.135 . . . . 0.0 109.313 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 62' ' ' ASP . . . . . 0.432 ' HA ' ' CH2' ' A' ' 23' ' ' TRP . 0.2 OUTLIER -141.43 -173.85 3.87 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.345 179.957 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 63' ' ' GLU . . . . . 0.564 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 2.2 mt-10 -73.97 -42.78 59.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 110.305 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 22.3 mttm -61.22 86.53 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.53 1.144 . . . . 0.0 109.275 -179.93 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 65' ' ' ILE . . . . . 0.651 HG22 ' CG ' ' A' ' 60' ' ' TYR . 0.3 OUTLIER -77.25 -137.2 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.479 1.112 . . . . 0.0 109.319 179.976 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 66' ' ' SER . . . . . 0.44 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 3.8 t 81.95 -50.28 0.23 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 110.002 179.945 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 17.8 mmtp -67.54 -168.27 0.08 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 109.254 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 32.5 mt-10 -74.34 127.12 88.2 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.563 1.164 . . . . 0.0 110.305 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 150.06 37.65 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.515 1.798 . . . . 0.0 111.043 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 70' ' ' LYS . . . . . 0.418 ' HB2' ' CD1' ' A' ' 59' ' ' PHE . 0.8 OUTLIER -62.91 -30.4 71.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 0.0 109.31 179.97 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.557 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -174.55 174.57 46.62 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.514 1.133 . . . . 0.0 111.048 -179.962 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -141.93 145.19 34.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 0.753 . . . . 0.0 110.004 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 73' ' ' ILE . . . . . 0.755 HD12 HD12 ' A' ' 57' ' ' LEU . 42.1 mt -106.38 105.67 19.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 109.297 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 26.1 m-85 -68.48 74.93 0.26 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 111.057 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 75' ' ' LEU . . . . . 0.729 HD23 HG22 ' A' ' 73' ' ' ILE . 10.8 mt -50.67 -29.91 12.31 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 109.321 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 57.1 t0 -57.89 -23.32 52.67 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 109.318 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 5.1 m -107.87 -34.18 7.01 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 0.0 109.983 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 78' ' ' CYS . . . . . 0.76 ' SG ' HD21 ' A' ' 123' ' ' LEU . 37.8 t -41.76 134.33 2.55 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.522 1.139 . . . . 0.0 108.266 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 1.9 mtp -89.62 -42.45 11.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 111.014 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 80' ' ' GLY . . . . . 0.454 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 172.46 172.38 38.18 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.465 1.103 . . . . 0.0 111.023 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.825 HG22 HD13 ' A' ' 94' ' ' LEU . 4.7 t -105.54 126.02 60.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.501 0.765 . . . . 0.0 109.308 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 82' ' ' VAL . . . . . 0.655 HG22 ' O ' ' A' ' 93' ' ' GLU . 28.1 m -101.13 168.37 1.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 109.265 -179.936 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 56.6 mt-30 -100.52 130.17 46.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.11 . . . . 0.0 110.265 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 84' ' ' ASN . . . . . 0.42 ' O ' ' O ' ' A' ' 91' ' ' ALA . 0.5 OUTLIER -142.31 72.72 1.38 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.322 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 50.8 p-10 -91.99 31.27 1.27 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 109.328 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 11.7 mmmt -97.82 -53.82 3.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.152 . . . . 0.0 109.253 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 87' ' ' VAL . . . . . 0.862 HG23 ' H ' ' A' ' 88' ' ' ARG . 1.9 m -59.0 -86.13 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 0.0 109.271 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 88' ' ' ARG . . . . . 0.862 ' H ' HG23 ' A' ' 87' ' ' VAL . 0.5 OUTLIER -103.78 175.03 5.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 110.3 -179.975 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 89' ' ' ARG . . . . . 0.42 ' HB3' ' CD2' ' A' ' 90' ' ' PHE . 22.5 mtt180 -75.26 115.24 14.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 110.319 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 90' ' ' PHE . . . . . 0.425 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 14.5 m-85 66.45 64.28 0.51 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 111.008 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 91' ' ' ALA . . . . . 0.42 ' O ' ' O ' ' A' ' 84' ' ' ASN . . . -121.0 132.06 54.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 109.334 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 92' ' ' PHE . . . . . 0.625 ' CD1' ' N ' ' A' ' 92' ' ' PHE . 0.3 OUTLIER -125.1 144.0 50.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 110.99 -179.951 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 93' ' ' GLU . . . . . 0.655 ' O ' HG22 ' A' ' 82' ' ' VAL . 7.4 tt0 -99.48 141.73 31.89 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 110.34 179.938 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 94' ' ' LEU . . . . . 0.825 HD13 HG22 ' A' ' 81' ' ' VAL . 0.7 OUTLIER -100.9 110.88 22.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 109.263 -179.96 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 8.3 mmtt -79.86 107.64 12.8 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.472 1.108 . . . . 0.0 109.346 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 68.9 mmm -97.5 162.83 13.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 111.013 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -94.78 -13.32 25.74 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.256 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -85.71 44.87 1.15 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 0.0 109.304 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 99' ' ' LYS . . . . . . . . . . . . . 2.1 mmtt 41.66 76.09 0.08 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 100' ' ' SER . . . . . . . . . . . . . 6.3 t 168.49 171.11 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.98 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 101' ' ' SER . . . . . 0.42 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.3 OUTLIER -164.47 139.48 5.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 110.014 179.94 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 102' ' ' TYR . . . . . 0.51 ' CE2' HG23 ' A' ' 73' ' ' ILE . 55.9 m-85 -90.38 179.97 5.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.1 . . . . 0.0 110.981 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 16.7 tp -144.46 94.7 2.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.452 1.095 . . . . 0.0 109.331 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 104' ' ' LEU . . . . . 0.818 HD22 ' HZ ' ' A' ' 45' ' ' PHE . 1.2 mt -94.36 165.18 12.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.106 . . . . 0.0 109.287 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 105' ' ' ALA . . . . . 0.833 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -163.98 128.9 2.84 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 0.0 109.28 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 106' ' ' ALA . . . . . 0.808 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -99.7 167.65 10.43 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.479 1.112 . . . . 0.0 109.322 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 30.5 t70 -76.49 -36.15 57.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.27 -179.958 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 33.3 m -123.62 150.51 44.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.16 . . . . 0.0 110.032 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 109' ' ' GLU . . . . . . . . . . . . . 1.4 pm0 -46.2 -38.16 8.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 110.274 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.597 HG13 ' H ' ' A' ' 111' ' ' GLU . 6.9 p -60.48 -59.34 4.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.133 . . . . 0.0 109.264 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 111' ' ' GLU . . . . . 0.808 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 5.2 mt-10 -56.19 -16.6 5.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 110.315 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 112' ' ' MET . . . . . 0.501 ' O ' HD12 ' A' ' 116' ' ' ILE . 4.4 ttp -90.58 -33.52 15.85 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.563 1.164 . . . . 0.0 111.013 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 113' ' ' GLU . . . . . 0.412 ' HG2' ' O ' ' A' ' 110' ' ' VAL . 8.2 pt-20 -83.81 -34.64 24.67 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.474 1.109 . . . . 0.0 110.267 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -52.17 -62.13 1.83 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.52 1.137 . . . . 0.0 110.285 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 115' ' ' TRP . . . . . 0.911 ' CD1' HD11 ' A' ' 24' ' ' LEU . 92.1 m95 -58.27 -53.66 55.82 Favored 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 108.001 -1.111 . . . . 0.0 108.001 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 116' ' ' ILE . . . . . 0.546 HD11 ' HB3' ' A' ' 92' ' ' PHE . 40.5 mt -44.99 -26.49 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.496 1.122 . . . . 0.0 109.268 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 117' ' ' THR . . . . . 0.452 ' O ' ' HB2' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -88.74 -46.41 9.01 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.524 1.14 . . . . 0.0 110.387 179.989 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 118' ' ' ILE . . . . . 0.677 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -58.05 -65.91 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 109.297 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.677 ' N ' HG22 ' A' ' 118' ' ' ILE . 79.8 mt -46.44 -50.63 16.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.15 . . . . 0.0 109.345 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 120' ' ' ASN . . . . . 0.47 ' OD1' HG23 ' A' ' 81' ' ' VAL . 27.0 m-20 -57.15 -51.85 67.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.153 . . . . 0.0 109.29 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 121' ' ' LYS . . . . . 0.452 ' HB2' ' O ' ' A' ' 117' ' ' THR . 4.8 tptt -41.19 -69.29 0.14 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.327 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 122' ' ' ILE . . . . . 0.652 ' H ' HD12 ' A' ' 122' ' ' ILE . 4.5 mp -50.12 -40.92 17.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.547 1.154 . . . . 0.0 109.307 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 123' ' ' LEU . . . . . 0.76 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -61.05 -32.27 71.9 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 109.355 179.983 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 124' ' ' GLN . . . . . 0.463 ' N ' ' O ' ' A' ' 120' ' ' ASN . 0.0 OUTLIER -86.96 -34.73 19.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.122 . . . . 0.0 110.285 179.966 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 125' ' ' LEU . . . . . 0.467 HD23 ' N ' ' A' ' 125' ' ' LEU . 5.4 mt -72.83 -31.54 64.85 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.123 . . . . 0.0 109.284 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 -61.82 -31.73 71.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 109.337 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.2 t80 -70.29 -41.47 73.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.125 . . . . 0.0 110.993 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 5.8 mt-10 -80.49 -23.78 39.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.442 1.089 . . . . 0.0 110.266 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.544 1.153 . . . . 0.0 109.295 -179.991 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 18' ' ' ILE . . . . . 0.755 HD11 HD12 ' A' ' 125' ' ' LEU . 3.4 mt . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 19' ' ' THR . . . . . 0.903 ' HA ' HD12 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 166.73 170.32 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 110.4 -179.969 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.583 ' HG2' ' CZ3' ' A' ' 115' ' ' TRP . 0.0 OUTLIER -178.9 176.84 0.89 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.123 . . . . 0.0 109.295 -179.988 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 21' ' ' HIS . . . . . 0.755 ' CE1' ' HB2' ' A' ' 46' ' ' HIS . 0.3 OUTLIER -149.36 -177.62 5.95 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.453 1.095 . . . . 0.0 109.611 179.959 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 137.95 142.08 4.29 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.546 1.154 . . . . 0.0 110.993 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 30.2 m95 -71.41 115.95 11.18 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.508 HD21 ' HZ ' ' A' ' 92' ' ' PHE . 1.0 OUTLIER -113.26 165.82 12.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 109.291 179.983 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 25' ' ' TYR . . . . . 0.553 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 18.5 m-85 -113.55 101.72 9.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 110.999 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 8.4 ttpt -76.08 153.61 36.22 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.484 1.115 . . . . 0.0 109.337 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.977 0 O-C-N 124.516 1.135 . . . . 0.0 111.001 -179.967 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 15.2 mmtt . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.553 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 9.9 ttt180 -106.11 124.56 49.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 110.272 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 5.5 mtt-85 -137.98 153.33 49.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 110.3 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 44' ' ' PHE . . . . . 0.719 ' CE2' ' CE1' ' A' ' 21' ' ' HIS . 3.4 t80 -69.12 117.96 11.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 0.0 110.999 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 45' ' ' PHE . . . . . 0.699 ' HD2' HD21 ' A' ' 57' ' ' LEU . 3.1 m-85 -93.42 114.19 26.54 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 111.018 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 46' ' ' HIS . . . . . 0.755 ' HB2' ' CE1' ' A' ' 21' ' ' HIS . 4.0 t60 -102.44 136.25 42.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.572 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 47' ' ' LEU . . . . . 0.903 HD12 ' HA ' ' A' ' 19' ' ' THR . 2.6 tm? -111.35 130.31 55.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 109.301 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 48' ' ' ILE . . . . . 0.632 ' N ' HD13 ' A' ' 47' ' ' LEU . 0.2 OUTLIER -142.34 148.91 19.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.113 . . . . 0.0 109.317 179.964 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 49' ' ' GLN . . . . . 0.578 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 42.0 tt0 -91.52 115.04 27.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.266 -179.945 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.652 HD21 ' ND2' ' A' ' 56' ' ' ASN . 1.5 mt . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 109.274 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 54' ' ' SER . . . . . 0.569 ' C ' HD12 ' A' ' 50' ' ' LEU . 14.7 m . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.995 -0.372 . . . . 0.0 109.995 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 55' ' ' TYR . . . . . 0.843 ' CD2' HD11 ' A' ' 47' ' ' LEU . 3.3 m-85 -111.05 171.56 7.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.48 1.113 . . . . 0.0 111.019 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 56' ' ' ASN . . . . . 0.652 ' ND2' HD21 ' A' ' 50' ' ' LEU . 4.2 m-20 -153.51 129.11 10.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.299 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.699 HD21 ' HD2' ' A' ' 45' ' ' PHE . 19.5 tp -90.21 100.66 13.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.539 1.149 . . . . 0.0 109.303 179.955 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 58' ' ' ASN . . . . . 0.416 ' ND2' ' CG2' ' A' ' 48' ' ' ILE . 1.9 m-20 -102.59 112.34 25.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 0.0 109.292 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 59' ' ' PHE . . . . . 0.568 ' CE1' ' HB2' ' A' ' 70' ' ' LYS . 39.2 p90 -99.95 130.59 46.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.992 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 60' ' ' TYR . . . . . 0.596 ' CG ' HG22 ' A' ' 65' ' ' ILE . 16.5 m-85 -107.89 159.42 16.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 110.975 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 2.8 tttt -59.54 -41.4 89.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 109.273 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 2.5 p30 -127.74 179.12 5.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 63' ' ' GLU . . . . . 0.61 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 0.5 OUTLIER -65.42 -42.44 92.51 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 0.0 110.317 179.961 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 19.2 mttm -60.55 95.25 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.285 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 65' ' ' ILE . . . . . 0.599 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.4 OUTLIER -86.21 -141.88 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 109.325 179.997 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 66' ' ' SER . . . . . 0.474 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.6 t 83.09 -51.35 0.16 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.116 . . . . 0.0 109.974 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 6.6 mmtp -64.7 -168.93 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.349 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 9.1 mt-10 -72.11 128.61 88.89 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 110.258 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 160.7 39.77 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.494 1.786 . . . . 0.0 110.984 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 70' ' ' LYS . . . . . 0.568 ' HB2' ' CE1' ' A' ' 59' ' ' PHE . 0.1 OUTLIER -77.54 -31.06 53.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 109.311 -179.999 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.556 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -175.86 169.45 42.12 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.498 1.124 . . . . 0.0 111.015 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 3.3 m -141.94 157.6 44.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 0.756 . . . . 0.0 110.033 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 73' ' ' ILE . . . . . 0.781 HG22 HD23 ' A' ' 75' ' ' LEU . 5.5 mt -118.2 127.77 75.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 109.315 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 6.4 m-85 -81.03 76.18 7.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 0.0 110.995 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 75' ' ' LEU . . . . . 0.781 HD23 HG22 ' A' ' 73' ' ' ILE . 8.3 mt -48.21 -41.53 27.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 109.341 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 5.0 p-10 -50.25 -24.49 2.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.281 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 4.6 m -100.79 -31.21 11.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.109 . . . . 0.0 109.962 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 78' ' ' CYS . . . . . 0.607 ' SG ' HD21 ' A' ' 123' ' ' LEU . 36.6 t -45.08 119.81 2.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 108.275 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 11.8 mtp -79.94 -27.93 39.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 111.006 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 163.17 169.38 26.53 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.555 1.159 . . . . 0.0 111.003 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.446 HG22 HD12 ' A' ' 94' ' ' LEU . 40.2 t -107.2 126.77 63.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.487 0.757 . . . . 0.0 109.27 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 82' ' ' VAL . . . . . 0.609 HG22 ' O ' ' A' ' 93' ' ' GLU . 21.9 m -99.37 170.29 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.43 1.081 . . . . 0.0 109.296 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 24.0 mt-30 -103.27 144.42 31.37 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 110.324 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 84' ' ' ASN . . . . . . . . . . . . . 23.2 t30 -146.25 143.47 29.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.561 1.163 . . . . 0.0 109.277 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -156.39 25.74 0.35 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 109.288 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 5.4 mptt -96.87 -41.88 8.22 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.138 . . . . 0.0 109.316 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 87.9 t -79.63 -83.42 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 0.0 109.298 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -109.36 164.59 12.35 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.446 1.091 . . . . 0.0 110.3 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 89' ' ' ARG . . . . . 0.515 ' HD3' ' CE2' ' A' ' 90' ' ' PHE . 1.6 mtt85 -72.06 128.21 35.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 110.313 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 90' ' ' PHE . . . . . 0.56 ' CE1' ' HB3' ' A' ' 109' ' ' GLU . 41.4 m-85 60.72 66.56 0.91 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.484 1.115 . . . . 0.0 110.968 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -122.58 147.01 46.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.426 1.079 . . . . 0.0 109.299 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 92' ' ' PHE . . . . . 0.621 ' HB3' HD11 ' A' ' 116' ' ' ILE . 0.7 OUTLIER -137.28 140.96 41.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.149 . . . . 0.0 111.0 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 93' ' ' GLU . . . . . 0.609 ' O ' HG22 ' A' ' 82' ' ' VAL . 1.0 OUTLIER -98.96 139.27 34.85 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.468 1.105 . . . . 0.0 110.333 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 94' ' ' LEU . . . . . 0.768 HD21 HD22 ' A' ' 104' ' ' LEU . 2.6 mm? -93.66 106.04 18.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 109.323 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 15.1 mmtt -77.58 98.5 5.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.127 . . . . 0.0 109.312 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 58.2 mmm -88.43 169.54 11.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 111.014 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -101.05 -12.85 18.52 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.497 1.123 . . . . 0.0 110.329 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -86.44 44.41 1.14 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.476 1.11 . . . . 0.0 109.283 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 99' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 41.22 63.78 1.15 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 109.318 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 100' ' ' SER . . . . . . . . . . . . . 39.8 m -171.98 166.86 6.24 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 110.005 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 101' ' ' SER . . . . . 0.444 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.3 OUTLIER -162.92 133.46 4.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 109.998 179.962 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 102' ' ' TYR . . . . . 0.525 ' CD2' HG12 ' A' ' 73' ' ' ILE . 48.3 m-85 -96.71 144.95 26.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.138 . . . . 0.0 110.97 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 18.0 tp -99.52 94.27 6.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 109.257 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 104' ' ' LEU . . . . . 0.768 HD22 HD21 ' A' ' 94' ' ' LEU . 4.2 mp -91.46 149.42 21.71 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 109.32 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -157.12 133.22 9.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 0.0 109.292 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 106' ' ' ALA . . . . . 0.802 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -102.11 -179.96 4.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 109.278 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 6.2 t0 -90.14 -25.56 20.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.302 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 26.8 t -137.25 153.86 50.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.969 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 109' ' ' GLU . . . . . 0.56 ' HB3' ' CE1' ' A' ' 90' ' ' PHE . 0.1 OUTLIER -47.09 -44.06 20.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 110.265 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.713 HG13 ' H ' ' A' ' 111' ' ' GLU . 3.2 p -54.18 -63.46 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.275 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 111' ' ' GLU . . . . . 0.802 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 3.8 mt-10 -53.28 -19.32 3.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.552 1.157 . . . . 0.0 110.301 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 112' ' ' MET . . . . . 0.432 ' SD ' ' HA ' ' A' ' 90' ' ' PHE . 1.5 ttp -90.46 -31.41 16.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 111.056 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 113' ' ' GLU . . . . . 0.445 ' N ' ' O ' ' A' ' 109' ' ' GLU . 6.4 pt-20 -87.02 -36.72 18.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 110.312 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -47.99 -55.8 9.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 110.295 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 115' ' ' TRP . . . . . 0.583 ' CZ3' ' HG2' ' A' ' 20' ' ' LYS . 90.0 m95 -63.78 -57.46 9.85 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 107.998 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 116' ' ' ILE . . . . . 0.621 HD11 ' HB3' ' A' ' 92' ' ' PHE . 24.7 mt -40.85 -30.0 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 109.294 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 117' ' ' THR . . . . . 0.444 ' O ' ' HB2' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -84.76 -46.48 11.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 110.4 179.976 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 118' ' ' ILE . . . . . 0.702 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.9 OUTLIER -62.33 -66.95 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.28 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.702 ' N ' HG22 ' A' ' 118' ' ' ILE . 69.1 mt -42.68 -58.18 2.42 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 0.0 109.316 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 120' ' ' ASN . . . . . 0.444 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 76.4 m-20 -51.22 -42.04 60.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.28 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 121' ' ' LYS . . . . . 0.698 ' HD3' HD13 ' A' ' 18' ' ' ILE . 1.2 tttt -50.05 -73.25 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 109.31 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 122' ' ' ILE . . . . . 0.737 HG21 ' HB2' ' A' ' 55' ' ' TYR . 4.8 mp -47.46 -37.31 4.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 109.299 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 123' ' ' LEU . . . . . 0.607 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -61.22 -37.97 84.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.138 . . . . 0.0 109.292 -179.982 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 124' ' ' GLN . . . . . 0.435 ' N ' ' O ' ' A' ' 121' ' ' LYS . 27.5 mm-40 -87.45 -27.98 22.37 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 110.283 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 125' ' ' LEU . . . . . 0.755 HD12 HD11 ' A' ' 18' ' ' ILE . 4.7 mt -82.12 -15.28 53.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.445 1.091 . . . . 0.0 109.269 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 126' ' ' ASN . . . . . 0.468 ' N ' ' O ' ' A' ' 122' ' ' ILE . 0.3 OUTLIER -79.95 -28.15 39.68 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.476 1.11 . . . . 0.0 109.323 179.996 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -72.25 -40.86 67.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 111.006 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -73.9 -24.87 59.77 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.147 . . . . 0.0 110.344 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 -179.984 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 18' ' ' ILE . . . . . 0.557 ' N ' ' HH ' ' A' ' 55' ' ' TYR . 7.3 mt . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 19' ' ' THR . . . . . 0.833 ' HA ' HD12 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 168.93 172.07 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 110.384 -179.965 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.465 ' N ' ' OG1' ' A' ' 19' ' ' THR . 2.1 ttmt 179.62 170.99 1.04 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 21' ' ' HIS . . . . . 0.782 ' CE1' ' CE2' ' A' ' 44' ' ' PHE . 0.3 OUTLIER -155.31 -176.94 6.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 109.636 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 133.26 165.65 11.18 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.533 1.146 . . . . 0.0 110.989 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 23' ' ' TRP . . . . . 0.485 ' HB3' ' CG ' ' A' ' 42' ' ' ARG . 74.9 m95 -88.34 117.96 27.62 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.019 -1.104 . . . . 0.0 108.019 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.713 HD23 HD13 ' A' ' 104' ' ' LEU . 0.4 OUTLIER -110.56 176.29 5.1 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 109.308 -179.985 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 25' ' ' TYR . . . . . 0.528 ' CZ ' ' HB2' ' A' ' 42' ' ' ARG . 37.5 m-85 -122.29 98.85 6.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.161 . . . . 0.0 111.031 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -78.08 154.64 31.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 109.311 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.01 0 O-C-N 124.53 1.144 . . . . 0.0 111.035 179.959 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.528 ' HB2' ' CZ ' ' A' ' 25' ' ' TYR . 1.6 ttt180 -108.08 118.42 36.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 110.287 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -125.48 158.27 34.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.113 . . . . 0.0 110.318 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 44' ' ' PHE . . . . . 0.782 ' CE2' ' CE1' ' A' ' 21' ' ' HIS . 4.7 t80 -80.69 123.65 28.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.143 . . . . 0.0 110.971 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 45' ' ' PHE . . . . . 0.591 ' CD1' ' HB2' ' A' ' 24' ' ' LEU . 16.0 m-85 -101.21 114.43 28.39 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 110.998 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 46' ' ' HIS . . . . . 0.775 ' HB2' ' CE1' ' A' ' 21' ' ' HIS . 4.8 t60 -99.86 138.54 36.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.633 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 47' ' ' LEU . . . . . 0.833 HD12 ' HA ' ' A' ' 19' ' ' THR . 2.2 tm? -114.64 128.7 56.46 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.504 1.128 . . . . 0.0 109.327 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 48' ' ' ILE . . . . . 0.525 ' N ' HD13 ' A' ' 47' ' ' LEU . 0.1 OUTLIER -140.24 152.71 21.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.289 -179.961 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 49' ' ' GLN . . . . . 0.577 ' HB2' ' CE2' ' A' ' 55' ' ' TYR . 41.2 tt0 -98.85 112.71 24.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 110.311 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.668 HD21 ' OD1' ' A' ' 56' ' ' ASN . 1.3 mm? . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.32 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 9.4 p . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.989 -0.374 . . . . 0.0 109.989 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 55' ' ' TYR . . . . . 0.904 ' HB2' HG21 ' A' ' 122' ' ' ILE . 17.9 m-85 -130.15 148.51 52.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 111.022 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 56' ' ' ASN . . . . . 0.668 ' OD1' HD21 ' A' ' 50' ' ' LEU . 5.3 m-20 -134.36 127.65 32.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 109.315 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.608 HD23 ' CD1' ' A' ' 73' ' ' ILE . 43.9 tp -92.26 101.13 13.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.32 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 58' ' ' ASN . . . . . 0.4 ' O ' ' N ' ' A' ' 46' ' ' HIS . 3.3 m-20 -102.45 123.9 47.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 109.334 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 59' ' ' PHE . . . . . 0.579 ' CE2' ' HB2' ' A' ' 70' ' ' LYS . 26.8 p90 -107.36 137.09 46.05 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.141 . . . . 0.0 110.97 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 60' ' ' TYR . . . . . 0.623 ' CD1' HG22 ' A' ' 65' ' ' ILE . 14.3 m-85 -114.81 162.95 16.19 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.153 . . . . 0.0 111.002 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 2.0 ttpp -66.79 -31.97 72.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -130.86 179.32 6.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 109.285 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 63' ' ' GLU . . . . . 0.6 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 1.7 mt-10 -69.71 -36.19 75.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.555 1.159 . . . . 0.0 110.305 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.99 98.1 0.2 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.538 1.148 . . . . 0.0 109.295 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 65' ' ' ILE . . . . . 0.623 HG22 ' CD1' ' A' ' 60' ' ' TYR . 0.3 OUTLIER -88.59 -138.0 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 109.277 -179.977 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 6.6 t 77.6 -55.36 0.52 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 109.98 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 9.2 mmtt -62.28 -167.41 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.46 1.1 . . . . 0.0 109.28 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -75.87 124.95 88.75 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 110.291 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 170.05 21.27 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.509 1.794 . . . . 0.0 110.964 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 70' ' ' LYS . . . . . 0.579 ' HB2' ' CE2' ' A' ' 59' ' ' PHE . 0.0 OUTLIER -79.15 -32.12 44.22 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.307 -179.987 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.478 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -175.1 175.53 47.12 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.442 1.089 . . . . 0.0 111.028 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.2 p -142.64 156.07 45.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 0.735 . . . . 0.0 110.009 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 73' ' ' ILE . . . . . 0.807 HG22 HD23 ' A' ' 75' ' ' LEU . 8.6 mt -112.84 113.57 44.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.122 . . . . 0.0 109.309 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 3.7 m-85 -69.36 77.16 0.39 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.984 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 75' ' ' LEU . . . . . 0.807 HD23 HG22 ' A' ' 73' ' ' ILE . 3.2 mt -51.29 -26.8 7.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 19.1 t70 -61.53 -23.17 65.75 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 58.3 m -104.49 -35.85 7.74 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.551 1.157 . . . . 0.0 109.99 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 78' ' ' CYS . . . . . 0.845 ' SG ' HD21 ' A' ' 123' ' ' LEU . 48.8 t -42.77 119.36 1.45 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.438 1.086 . . . . 0.0 108.276 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -80.54 -44.87 18.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 0.0 110.989 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 80' ' ' GLY . . . . . 0.432 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 179.86 162.05 28.14 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.446 1.091 . . . . 0.0 110.992 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.775 HG22 ' CD1' ' A' ' 94' ' ' LEU . 45.4 t -94.38 132.08 39.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.494 0.761 . . . . 0.0 109.318 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 82' ' ' VAL . . . . . 0.803 HG22 ' O ' ' A' ' 93' ' ' GLU . 12.9 m -98.61 169.08 1.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.126 . . . . 0.0 109.297 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 14.1 mt-30 -109.35 135.48 50.34 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.505 1.128 . . . . 0.0 110.296 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 84' ' ' ASN . . . . . 0.45 ' CB ' ' O ' ' A' ' 91' ' ' ALA . 1.8 t30 -118.37 -159.81 0.77 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 109.31 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 6.9 p-10 169.58 -31.89 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.29 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 8.9 mmtt -54.37 -57.28 11.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 109.28 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 87' ' ' VAL . . . . . 0.806 HG21 HD21 ' A' ' 103' ' ' LEU . 60.0 t -56.08 -71.89 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.525 1.141 . . . . 0.0 109.311 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 88' ' ' ARG . . . . . 0.431 ' NH1' ' HA ' ' A' ' 107' ' ' ASP . 0.0 OUTLIER -128.65 173.6 10.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 0.0 110.317 179.971 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -69.47 -21.21 63.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.118 . . . . 0.0 110.328 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 90' ' ' PHE . . . . . 0.428 ' CE1' ' HB3' ' A' ' 109' ' ' GLU . 22.6 m-85 -139.75 69.72 1.36 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 110.997 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 91' ' ' ALA . . . . . 0.45 ' O ' ' CB ' ' A' ' 84' ' ' ASN . . . -125.54 134.41 52.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.372 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 92' ' ' PHE . . . . . 0.589 ' CE2' ' HB2' ' A' ' 104' ' ' LEU . 48.2 p90 -127.91 139.42 52.61 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.491 1.119 . . . . 0.0 110.978 -179.943 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 93' ' ' GLU . . . . . 0.803 ' O ' HG22 ' A' ' 82' ' ' VAL . 3.6 tt0 -99.01 144.12 28.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.104 . . . . 0.0 110.271 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 94' ' ' LEU . . . . . 0.775 ' CD1' HG22 ' A' ' 81' ' ' VAL . 1.8 mm? -101.71 126.59 48.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.484 1.115 . . . . 0.0 109.32 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 22.5 mmtt -99.46 123.57 43.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 109.292 -179.944 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -95.03 -176.29 3.79 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 110.999 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 97' ' ' GLN . . . . . 0.407 ' HG2' ' N ' ' A' ' 98' ' ' ASP . 0.7 OUTLIER -115.05 -53.34 2.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 110.325 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 98' ' ' ASP . . . . . 0.407 ' N ' ' HG2' ' A' ' 97' ' ' GLN . 5.5 t0 -119.95 34.25 5.29 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.495 1.122 . . . . 0.0 109.291 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 99' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -139.3 -112.05 0.15 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.113 . . . . 0.0 109.344 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 100' ' ' SER . . . . . . . . . . . . . 48.2 t -148.37 -125.38 0.05 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 0.0 110.012 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 101' ' ' SER . . . . . 0.553 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.1 OUTLIER -161.6 128.44 3.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 110.0 179.98 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 102' ' ' TYR . . . . . 0.56 ' CE2' HG12 ' A' ' 73' ' ' ILE . 37.5 m-85 -96.15 155.49 16.74 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 110.998 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 103' ' ' LEU . . . . . 0.806 HD21 HG21 ' A' ' 87' ' ' VAL . 57.6 tp -113.53 95.85 5.57 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 109.304 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 104' ' ' LEU . . . . . 0.713 HD13 HD23 ' A' ' 24' ' ' LEU . 42.7 mt -97.32 143.91 27.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -148.22 129.01 14.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.439 1.087 . . . . 0.0 109.289 179.953 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 106' ' ' ALA . . . . . 0.662 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -100.66 171.71 7.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.298 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 107' ' ' ASP . . . . . 0.431 ' HA ' ' NH1' ' A' ' 88' ' ' ARG . 2.6 t70 -83.77 -32.46 25.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.232 -179.951 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 75.3 m -122.73 149.48 44.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 109.977 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 109' ' ' GLU . . . . . 0.431 ' O ' ' N ' ' A' ' 113' ' ' GLU . 16.3 pt-20 -48.71 -41.02 30.54 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 110.289 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.748 HG13 ' H ' ' A' ' 111' ' ' GLU . 2.9 p -54.31 -64.66 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 109.285 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 111' ' ' GLU . . . . . 0.748 ' H ' HG13 ' A' ' 110' ' ' VAL . 5.9 mt-10 -50.2 -22.63 1.8 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.549 1.156 . . . . 0.0 110.256 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 112' ' ' MET . . . . . 0.6 ' O ' HD12 ' A' ' 116' ' ' ILE . 2.4 ttp -87.68 -32.73 19.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 110.999 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 113' ' ' GLU . . . . . 0.431 ' N ' ' O ' ' A' ' 109' ' ' GLU . 10.9 pt-20 -84.13 -37.64 21.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 110.281 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -50.13 -69.82 0.1 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.434 1.084 . . . . 0.0 110.301 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 115' ' ' TRP . . . . . 0.466 ' CD1' HD21 ' A' ' 24' ' ' LEU . 80.4 m95 -48.2 -53.44 16.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 108.0 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 116' ' ' ILE . . . . . 0.6 HD12 ' O ' ' A' ' 112' ' ' MET . 23.2 mt -41.45 -38.49 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.122 . . . . 0.0 109.27 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 117' ' ' THR . . . . . 0.44 ' O ' ' N ' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -81.51 -43.86 18.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.101 . . . . 0.0 110.412 -179.978 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 118' ' ' ILE . . . . . 0.623 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.8 OUTLIER -59.05 -60.85 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.152 . . . . 0.0 109.287 -179.968 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.666 ' O ' HD22 ' A' ' 123' ' ' LEU . 78.0 mt -53.89 -42.05 68.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 109.336 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 120' ' ' ASN . . . . . 0.45 ' HA ' ' HB2' ' A' ' 123' ' ' LEU . 53.2 m-20 -66.19 -33.25 75.34 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.348 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 121' ' ' LYS . . . . . 0.44 ' N ' ' O ' ' A' ' 117' ' ' THR . 5.3 tptt -60.21 -61.13 2.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.521 1.138 . . . . 0.0 109.34 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 122' ' ' ILE . . . . . 0.904 HG21 ' HB2' ' A' ' 55' ' ' TYR . 4.0 mp -62.72 -32.13 54.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.11 . . . . 0.0 109.301 179.96 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 123' ' ' LEU . . . . . 0.845 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -63.72 -50.96 67.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.298 -179.986 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 35.7 mt-30 -70.56 -35.84 73.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 110.327 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 125' ' ' LEU . . . . . 0.4 HD13 ' O ' ' A' ' 121' ' ' LYS . 0.7 OUTLIER -71.16 -33.67 70.24 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 126' ' ' ASN . . . . . 0.415 ' N ' ' O ' ' A' ' 122' ' ' ILE . 0.2 OUTLIER -59.47 -34.98 73.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.274 -179.996 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.2 t80 -67.71 -39.13 84.39 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 0.0 111.018 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -80.8 -25.3 37.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 110.317 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 109.275 -179.989 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 18' ' ' ILE . . . . . 0.829 ' N ' ' HH ' ' A' ' 55' ' ' TYR . 1.4 mt . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 19' ' ' THR . . . . . 0.751 ' H ' HG22 ' A' ' 18' ' ' ILE . 0.0 OUTLIER 170.91 165.66 0.08 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 110.423 -179.95 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.452 ' HE2' ' CB ' ' A' ' 114' ' ' GLU . 8.1 ttpp -178.51 163.36 1.54 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.463 1.102 . . . . 0.0 109.308 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 22.2 p-80 -154.61 166.07 34.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.561 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 144.68 158.69 7.73 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.559 1.162 . . . . 0.0 110.996 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 23' ' ' TRP . . . . . 0.546 ' CZ2' ' HG3' ' A' ' 63' ' ' GLU . 77.3 m95 -71.27 131.66 43.8 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 108.014 -1.106 . . . . 0.0 108.014 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.568 ' HB3' ' CD1' ' A' ' 45' ' ' PHE . 2.5 tp -132.21 165.0 25.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.418 1.073 . . . . 0.0 109.285 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 25' ' ' TYR . . . . . 0.441 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 35.0 m-85 -116.74 111.62 20.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 110.983 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -81.2 154.13 26.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 109.306 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.945 0 O-C-N 124.474 1.109 . . . . 0.0 111.028 -179.983 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.441 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 0.5 OUTLIER -90.03 131.66 35.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.29 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 5.4 mtt-85 -149.72 153.88 37.63 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 110.294 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 44' ' ' PHE . . . . . 0.552 ' CE1' ' HG2' ' A' ' 63' ' ' GLU . 39.5 t80 -83.18 124.04 30.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.12 . . . . 0.0 111.005 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 45' ' ' PHE . . . . . 0.568 ' CD1' ' HB3' ' A' ' 24' ' ' LEU . 18.4 m-85 -109.53 114.48 28.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 111.025 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 46' ' ' HIS . . . . . 0.609 ' ND1' HD12 ' A' ' 65' ' ' ILE . 1.7 t-160 -118.4 121.44 40.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.139 . . . . 0.0 109.626 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 47' ' ' LEU . . . . . 0.676 HD21 ' HD2' ' A' ' 55' ' ' TYR . 65.8 tp -81.05 137.44 36.03 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.496 1.122 . . . . 0.0 109.317 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 48' ' ' ILE . . . . . 0.421 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -140.73 143.83 28.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.356 179.943 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 49' ' ' GLN . . . . . 0.589 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 50.8 tt0 -83.24 133.36 35.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 110.266 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.64 HD11 ' ND2' ' A' ' 56' ' ' ASN . 1.6 mm? . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 109.287 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 54' ' ' SER . . . . . 0.568 ' C ' HD23 ' A' ' 50' ' ' LEU . 11.3 p . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.993 -0.373 . . . . 0.0 109.993 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 55' ' ' TYR . . . . . 0.829 ' HH ' ' N ' ' A' ' 18' ' ' ILE . 2.0 m-85 -122.26 161.14 23.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.44 1.088 . . . . 0.0 111.03 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 56' ' ' ASN . . . . . 0.64 ' ND2' HD11 ' A' ' 50' ' ' LEU . 6.7 m-20 -149.29 129.93 14.05 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.524 1.14 . . . . 0.0 109.336 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 35.4 tp -92.24 103.63 16.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.541 1.151 . . . . 0.0 109.285 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 58' ' ' ASN . . . . . 0.404 ' ND2' HG21 ' A' ' 48' ' ' ILE . 2.9 m-20 -98.65 120.66 39.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 109.283 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 59' ' ' PHE . . . . . 0.561 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 24.9 p90 -101.67 128.66 47.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.998 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 60' ' ' TYR . . . . . . . . . . . . . 56.0 m-85 -106.87 168.0 9.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.538 1.149 . . . . 0.0 110.955 -179.947 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 1.9 pttp -72.11 -32.28 66.82 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.13 . . . . 0.0 109.316 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 10.5 m-20 -140.5 173.83 11.12 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 63' ' ' GLU . . . . . 0.816 ' O ' HG23 ' A' ' 65' ' ' ILE . 35.3 mt-10 -52.91 -63.29 1.19 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 110.288 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.443 ' C ' ' O ' ' A' ' 63' ' ' GLU . 0.1 OUTLIER -37.55 102.28 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.132 . . . . 0.0 109.327 -179.987 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 65' ' ' ILE . . . . . 0.816 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.5 OUTLIER -95.91 -143.11 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.5 1.125 . . . . 0.0 109.27 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 6.8 t 77.02 -54.14 0.56 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.496 1.122 . . . . 0.0 109.991 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 34.8 mmtt -58.82 -168.6 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.517 1.136 . . . . 0.0 109.306 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 36.4 mt-10 -76.87 121.47 84.84 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 110.347 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 152.58 41.05 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.484 1.781 . . . . 0.0 110.961 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 70' ' ' LYS . . . . . 0.493 ' HB2' ' CD2' ' A' ' 59' ' ' PHE . 0.1 OUTLIER -59.35 -31.55 69.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.554 1.159 . . . . 0.0 109.266 -179.945 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 71' ' ' GLY . . . . . 0.561 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -178.35 170.16 42.13 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.505 1.128 . . . . 0.0 110.993 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -135.12 129.96 34.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 0.768 . . . . 0.0 109.981 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 73' ' ' ILE . . . . . 0.898 HG22 HD23 ' A' ' 75' ' ' LEU . 18.0 mt -82.97 128.5 38.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.308 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -83.37 76.13 9.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 110.961 -179.955 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 75' ' ' LEU . . . . . 0.898 HD23 HG22 ' A' ' 73' ' ' ILE . 2.9 mt -51.14 -30.08 15.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.542 1.151 . . . . 0.0 109.301 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 10.7 t0 -60.87 -20.09 61.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 0.0 109.251 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 77' ' ' SER . . . . . 0.447 ' O ' ' C ' ' A' ' 78' ' ' CYS . 12.0 m -105.22 -38.16 6.63 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.535 1.147 . . . . 0.0 110.007 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 78' ' ' CYS . . . . . 0.604 ' SG ' HD21 ' A' ' 123' ' ' LEU . 26.8 t -38.37 141.51 0.24 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.493 1.121 . . . . 0.0 108.344 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 2.0 mtp -97.02 -36.78 10.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.115 . . . . 0.0 111.046 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 167.35 171.27 33.2 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.446 1.091 . . . . 0.0 110.997 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.405 HG11 ' HA ' ' A' ' 116' ' ' ILE . 16.5 t -102.75 140.32 21.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.464 0.744 . . . . 0.0 109.312 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 82' ' ' VAL . . . . . 0.537 HG22 ' O ' ' A' ' 93' ' ' GLU . 30.8 m -117.74 164.36 14.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 0.0 109.298 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 27.7 mt-30 -99.44 120.64 39.95 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.475 1.109 . . . . 0.0 110.281 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 84' ' ' ASN . . . . . . . . . . . . . 1.9 t30 -123.04 88.24 2.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.548 1.155 . . . . 0.0 109.291 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 1.4 p-10 -94.72 34.71 1.3 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.296 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 1.8 mppt? -101.52 -68.1 0.83 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.273 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 87' ' ' VAL . . . . . 0.57 HG23 ' N ' ' A' ' 88' ' ' ARG . 28.1 m -55.84 -58.41 5.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 0.0 109.25 -179.947 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 88' ' ' ARG . . . . . 0.57 ' N ' HG23 ' A' ' 87' ' ' VAL . 0.0 OUTLIER -130.18 147.03 51.86 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.13 . . . . 0.0 110.292 -179.977 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 2.6 mmt180 -49.28 -33.51 13.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 110.293 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 90' ' ' PHE . . . . . 0.441 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 21.8 m-85 -128.07 73.03 1.44 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 110.986 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -133.02 129.94 38.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.507 1.129 . . . . 0.0 109.291 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 92' ' ' PHE . . . . . 0.584 ' CD1' ' O ' ' A' ' 104' ' ' LEU . 2.0 p90 -121.8 143.2 49.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.112 . . . . 0.0 110.991 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 93' ' ' GLU . . . . . 0.537 ' O ' HG22 ' A' ' 82' ' ' VAL . 10.4 tt0 -99.24 141.78 31.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.568 1.168 . . . . 0.0 110.296 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 94' ' ' LEU . . . . . 0.817 HD11 HD23 ' A' ' 119' ' ' LEU . 1.9 mm? -100.59 107.11 18.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.278 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 11.6 mmtt -76.41 104.15 6.78 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.489 1.118 . . . . 0.0 109.325 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -91.52 168.61 11.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 111.01 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -102.62 -14.95 16.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 110.312 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -87.45 44.17 1.16 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.31 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 99' ' ' LYS . . . . . 0.492 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.7 OUTLIER 44.77 86.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 109.309 -179.991 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 100' ' ' SER . . . . . 0.492 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 2.2 t 159.9 174.51 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.125 . . . . 0.0 109.998 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 101' ' ' SER . . . . . 0.433 ' CB ' ' OE2' ' A' ' 93' ' ' GLU . 0.3 OUTLIER -164.68 138.86 5.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 109.97 -179.997 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 102' ' ' TYR . . . . . 0.637 ' HB2' HD23 ' A' ' 94' ' ' LEU . 42.5 m-85 -97.08 166.77 11.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 110.995 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -128.88 100.13 5.56 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.518 1.136 . . . . 0.0 109.3 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 104' ' ' LEU . . . . . 0.584 ' O ' ' CD1' ' A' ' 92' ' ' PHE . 4.8 mp -103.85 122.55 45.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 109.283 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -127.14 134.81 50.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.324 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 106' ' ' ALA . . . . . 0.811 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -100.73 -179.65 4.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.577 1.173 . . . . 0.0 109.315 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 2.9 t0 -89.47 -28.88 19.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 109.296 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 70.5 m -129.92 155.01 46.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 110.023 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 109' ' ' GLU . . . . . 0.473 ' O ' ' N ' ' A' ' 113' ' ' GLU . 3.7 pt-20 -48.67 -49.5 37.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.575 1.172 . . . . 0.0 110.345 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.755 HG13 ' H ' ' A' ' 111' ' ' GLU . 2.2 p -51.9 -65.83 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 0.0 109.299 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 111' ' ' GLU . . . . . 0.811 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 3.4 mt-10 -47.83 -25.42 1.28 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.446 1.091 . . . . 0.0 110.29 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 112' ' ' MET . . . . . 0.441 ' SD ' ' HA ' ' A' ' 90' ' ' PHE . 1.7 ttp -86.41 -33.36 20.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 111.007 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 113' ' ' GLU . . . . . 0.473 ' N ' ' O ' ' A' ' 109' ' ' GLU . 5.4 pt-20 -80.55 -37.46 31.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.141 . . . . 0.0 110.355 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 114' ' ' GLU . . . . . 0.452 ' CB ' ' HE2' ' A' ' 20' ' ' LYS . 3.5 mt-10 -48.76 -59.62 3.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 110.305 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 115' ' ' TRP . . . . . 0.466 ' O ' ' N ' ' A' ' 117' ' ' THR . 92.8 m95 -59.8 -54.79 42.1 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.565 1.166 . . . . 0.0 107.993 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 116' ' ' ILE . . . . . 0.45 ' C ' ' O ' ' A' ' 115' ' ' TRP . 3.6 mt -37.09 -32.68 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 109.266 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 117' ' ' THR . . . . . 0.587 ' O ' ' N ' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -86.44 -65.54 1.0 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 110.389 -179.986 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 118' ' ' ILE . . . . . 0.664 HG22 HD12 ' A' ' 119' ' ' LEU . 1.1 mp -40.09 -46.88 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.553 1.158 . . . . 0.0 109.268 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.817 HD23 HD11 ' A' ' 94' ' ' LEU . 4.4 mp -59.03 -69.43 0.2 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.311 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 120' ' ' ASN . . . . . 0.56 ' OD1' ' C ' ' A' ' 120' ' ' ASN . 21.9 p30 -56.4 -15.42 4.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 109.309 -179.957 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 121' ' ' LYS . . . . . 0.587 ' N ' ' O ' ' A' ' 117' ' ' THR . 10.9 tptt -72.19 -60.31 2.29 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.521 1.138 . . . . 0.0 109.291 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 122' ' ' ILE . . . . . 0.66 HD12 ' O ' ' A' ' 118' ' ' ILE . 3.2 mp -61.15 -41.06 87.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 0.0 109.314 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 123' ' ' LEU . . . . . 0.604 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -52.0 -32.71 35.02 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 0.0 109.305 179.932 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -84.49 -33.14 23.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 0.0 110.281 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 125' ' ' LEU . . . . . 0.67 ' CD1' HD11 ' A' ' 18' ' ' ILE . 3.3 mt -72.84 -32.26 65.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 1.2 m-20 -63.01 -32.82 74.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 1.5 t80 -68.28 -38.23 81.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 111.001 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 6.0 mt-10 -82.65 -23.67 34.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 110.336 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 109.318 179.983 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 18' ' ' ILE . . . . . 0.878 ' N ' ' HH ' ' A' ' 55' ' ' TYR . 1.5 mt . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 19' ' ' THR . . . . . 0.741 ' H ' HG22 ' A' ' 18' ' ' ILE . 0.0 OUTLIER 169.87 167.05 0.06 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 110.426 179.977 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.538 ' HG2' ' CH2' ' A' ' 115' ' ' TRP . 0.0 OUTLIER 179.22 144.48 0.15 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.321 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 21' ' ' HIS . . . . . 0.877 ' CE1' ' CE2' ' A' ' 44' ' ' PHE . 0.3 OUTLIER -150.22 145.31 26.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.128 . . . . 0.0 109.595 -179.981 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 170.56 175.34 39.22 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.483 1.114 . . . . 0.0 110.992 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 23' ' ' TRP . . . . . 0.453 ' HB3' ' CD ' ' A' ' 42' ' ' ARG . 74.2 m95 -96.43 106.64 18.91 Favored 'General case' 0 C--N 1.324 -0.506 0 N-CA-C 108.05 -1.092 . . . . 0.0 108.05 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.853 HD11 ' CD1' ' A' ' 115' ' ' TRP . 8.4 mt -103.0 -177.07 3.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 109.296 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 25' ' ' TYR . . . . . 0.819 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 18.3 m-85 -124.42 94.11 4.11 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 110.96 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -77.71 155.56 31.2 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.128 . . . . 0.0 109.301 179.955 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.983 0 O-C-N 124.503 1.127 . . . . 0.0 111.037 179.967 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 41' ' ' LYS . . . . . 0.439 ' O ' ' HA ' ' A' ' 25' ' ' TYR . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.453 ' CD ' ' HB3' ' A' ' 23' ' ' TRP . 0.0 OUTLIER -114.93 136.3 53.26 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 1.1 . . . . 0.0 110.304 179.979 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 43' ' ' ARG . . . . . 0.408 ' O ' ' HA ' ' A' ' 23' ' ' TRP . 0.0 OUTLIER -149.02 164.2 35.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 110.303 -179.989 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 44' ' ' PHE . . . . . 0.877 ' CE2' ' CE1' ' A' ' 21' ' ' HIS . 4.2 t80 -90.87 130.35 36.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 110.999 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 45' ' ' PHE . . . . . 0.582 ' CD1' ' HB2' ' A' ' 24' ' ' LEU . 16.5 m-85 -107.25 119.39 39.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.539 1.149 . . . . 0.0 110.998 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 46' ' ' HIS . . . . . 0.691 ' HB2' ' CE1' ' A' ' 21' ' ' HIS . 6.2 t60 -101.01 143.55 31.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.135 . . . . 0.0 109.571 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 47' ' ' LEU . . . . . 0.461 HD23 ' HA ' ' A' ' 19' ' ' THR . 14.7 tp -117.26 126.96 53.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.281 -179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 48' ' ' ILE . . . . . 0.425 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.0 OUTLIER -142.14 148.86 19.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 109.334 179.993 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 49' ' ' GLN . . . . . 0.574 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 40.6 tt0 -96.32 121.25 37.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 110.316 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.664 HD21 ' CG ' ' A' ' 56' ' ' ASN . 1.6 mm? . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.115 . . . . 0.0 109.317 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 5.6 m . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 110.036 -0.357 . . . . 0.0 110.036 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 55' ' ' TYR . . . . . 0.878 ' HH ' ' N ' ' A' ' 18' ' ' ILE . 3.6 m-85 -118.1 147.78 42.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 111.016 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 56' ' ' ASN . . . . . 0.664 ' CG ' HD21 ' A' ' 50' ' ' LEU . 8.6 m-20 -129.41 126.03 37.88 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.453 1.096 . . . . 0.0 109.314 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.538 HD11 ' CZ3' ' A' ' 115' ' ' TRP . 19.2 tp -92.04 100.9 13.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.154 . . . . 0.0 109.296 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 58' ' ' ASN . . . . . 0.402 ' O ' ' N ' ' A' ' 46' ' ' HIS . 21.9 m-20 -103.62 123.76 47.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.549 1.155 . . . . 0.0 109.299 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 59' ' ' PHE . . . . . 0.521 ' CE2' ' HB2' ' A' ' 70' ' ' LYS . 37.3 p90 -107.68 142.12 38.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 110.994 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 60' ' ' TYR . . . . . 0.52 ' CZ ' ' HB ' ' A' ' 65' ' ' ILE . 6.8 m-85 -119.23 174.12 6.53 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 110.99 -179.96 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 5.2 ptmt -76.17 -33.84 59.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 0.0 109.274 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -132.21 168.92 17.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.252 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 63' ' ' GLU . . . . . 0.572 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 1.3 mt-10 -59.66 -34.23 72.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 110.299 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 19.0 mttm -65.99 92.04 0.16 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.252 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 65' ' ' ILE . . . . . 0.52 ' HB ' ' CZ ' ' A' ' 60' ' ' TYR . 0.3 OUTLIER -83.89 -140.07 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 109.296 179.962 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 6.6 t 76.47 -55.29 0.58 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.471 1.107 . . . . 0.0 110.013 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 14.7 mttt -60.5 -169.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 109.363 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 35.6 mt-10 -70.9 119.59 74.12 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 110.24 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 69' ' ' PRO . . . . . 0.436 ' HB3' ' CZ ' ' A' ' 60' ' ' TYR . 18.4 Cg_endo -74.99 160.03 40.68 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.48 1.779 . . . . 0.0 111.019 179.941 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 70' ' ' LYS . . . . . 0.521 ' HB2' ' CE2' ' A' ' 59' ' ' PHE . 0.0 OUTLIER -68.24 -33.09 73.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.124 . . . . 0.0 109.291 179.999 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -179.28 -150.88 9.27 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.505 1.128 . . . . 0.0 111.029 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 72' ' ' SER . . . . . 0.43 ' HA ' ' O ' ' A' ' 57' ' ' LEU . 17.9 t -169.26 171.28 8.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 0.768 . . . . 0.0 109.981 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 73' ' ' ILE . . . . . 0.856 HG22 HD23 ' A' ' 75' ' ' LEU . 22.5 mt -125.97 103.56 11.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 109.266 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 9.8 m-85 -63.67 77.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 111.011 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 75' ' ' LEU . . . . . 0.856 HD23 HG22 ' A' ' 73' ' ' ILE . 8.0 mt -52.12 -20.97 2.84 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.294 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 36.4 t0 -64.8 -22.83 67.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 58.0 m -105.95 -36.37 7.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.561 1.163 . . . . 0.0 109.96 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 78' ' ' CYS . . . . . 0.517 ' HB3' HD11 ' A' ' 123' ' ' LEU . 2.3 t -43.24 127.63 4.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 0.0 108.304 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 6.4 mtp -86.01 -38.14 18.21 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 111.006 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 80' ' ' GLY . . . . . 0.6 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 174.85 -179.96 45.81 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.512 1.132 . . . . 0.0 110.992 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.509 HG21 ' HB2' ' A' ' 119' ' ' LEU . 15.9 t -110.38 130.5 63.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.536 0.786 . . . . 0.0 109.298 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 82' ' ' VAL . . . . . 0.573 HG22 ' O ' ' A' ' 93' ' ' GLU . 29.1 m -106.34 167.95 3.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 6.4 mt-30 -109.63 132.4 54.17 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.574 1.171 . . . . 0.0 110.31 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 84' ' ' ASN . . . . . 0.493 ' O ' ' CB ' ' A' ' 85' ' ' ASN . 13.6 m-20 -119.91 -88.18 0.62 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 109.277 -179.965 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 85' ' ' ASN . . . . . 0.493 ' CB ' ' O ' ' A' ' 84' ' ' ASN . 2.7 t-20 81.58 -52.23 0.27 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 109.294 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 9.0 mmmt -42.84 -27.46 0.18 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 0.0 109.27 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 87' ' ' VAL . . . . . 0.574 HG23 ' N ' ' A' ' 88' ' ' ARG . 12.1 m -81.0 -55.46 8.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.487 1.117 . . . . 0.0 109.305 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 88' ' ' ARG . . . . . 0.574 ' N ' HG23 ' A' ' 87' ' ' VAL . 27.6 ttm-85 -150.37 144.11 25.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 110.277 -179.955 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 9.4 mtt180 -43.05 107.76 0.09 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 110.266 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 90' ' ' PHE . . . . . 0.442 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 13.1 m-85 67.79 73.8 0.31 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.984 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 91' ' ' ALA . . . . . 0.4 ' O ' ' HB2' ' A' ' 84' ' ' ASN . . . -130.64 133.63 46.3 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.452 1.095 . . . . 0.0 109.299 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 92' ' ' PHE . . . . . 0.585 ' CE2' ' HB3' ' A' ' 104' ' ' LEU . 0.6 OUTLIER -126.43 141.7 51.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.148 . . . . 0.0 110.989 -179.984 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 93' ' ' GLU . . . . . 0.573 ' O ' HG22 ' A' ' 82' ' ' VAL . 1.2 tt0 -98.99 143.04 29.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 110.319 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 94' ' ' LEU . . . . . 0.926 ' CD1' HD23 ' A' ' 119' ' ' LEU . 3.0 mm? -101.08 107.74 19.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.125 . . . . 0.0 109.311 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 20.6 mmtt -76.78 114.7 15.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 96' ' ' MET . . . . . 0.505 ' SD ' ' CE2' ' A' ' 102' ' ' TYR . 0.7 OUTLIER -100.08 149.15 23.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 110.979 -179.992 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 1.2 pt20 -65.04 -14.88 61.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.103 . . . . 0.0 110.338 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 98' ' ' ASP . . . . . 0.428 ' O ' ' HB2' ' A' ' 99' ' ' LYS . 0.3 OUTLIER -91.14 24.14 2.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.438 1.086 . . . . 0.0 109.314 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 99' ' ' LYS . . . . . 0.428 ' HB2' ' O ' ' A' ' 98' ' ' ASP . 0.1 OUTLIER 75.05 -55.39 0.65 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.301 179.996 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 100' ' ' SER . . . . . 0.411 ' O ' ' HB2' ' A' ' 96' ' ' MET . 14.7 m -44.82 169.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.961 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 101' ' ' SER . . . . . 0.439 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.3 OUTLIER -165.43 138.77 4.5 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.509 1.131 . . . . 0.0 109.995 179.977 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 102' ' ' TYR . . . . . 0.579 ' CD2' HG12 ' A' ' 73' ' ' ILE . 30.0 m-85 -88.94 162.01 16.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 111.023 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 103' ' ' LEU . . . . . 0.406 HD12 ' HA ' ' A' ' 103' ' ' LEU . 7.1 tp -119.1 94.97 4.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 0.0 109.296 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 104' ' ' LEU . . . . . 0.585 ' HB3' ' CE2' ' A' ' 92' ' ' PHE . 5.1 mp -93.92 156.68 16.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.545 1.153 . . . . 0.0 109.261 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 105' ' ' ALA . . . . . 0.819 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -163.19 137.06 5.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 109.308 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 106' ' ' ALA . . . . . 0.894 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -105.93 174.79 5.73 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.314 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 16.9 m-20 -84.57 -28.37 26.63 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.304 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 69.1 m -135.96 156.7 48.36 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.488 1.118 . . . . 0.0 109.983 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 109' ' ' GLU . . . . . 0.465 ' O ' ' N ' ' A' ' 113' ' ' GLU . 5.1 tt0 -45.25 -51.26 11.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 110.311 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 110' ' ' VAL . . . . . 0.677 HG13 ' H ' ' A' ' 111' ' ' GLU . 2.7 p -51.24 -62.73 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 111' ' ' GLU . . . . . 0.894 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 5.1 mt-10 -51.44 -21.94 2.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.109 . . . . 0.0 110.271 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 112' ' ' MET . . . . . 0.445 ' HB2' ' HB3' ' A' ' 106' ' ' ALA . 3.1 ttp -89.92 -31.91 17.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 0.0 110.992 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 113' ' ' GLU . . . . . 0.465 ' N ' ' O ' ' A' ' 109' ' ' GLU . 6.5 pt-20 -82.38 -36.8 26.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 110.342 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 2.6 mt-10 -51.05 -58.08 7.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 110.289 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 115' ' ' TRP . . . . . 0.853 ' CD1' HD11 ' A' ' 24' ' ' LEU . 93.2 m95 -62.69 -55.83 23.26 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.009 -1.108 . . . . 0.0 108.009 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 116' ' ' ILE . . . . . 0.471 ' HA ' HG11 ' A' ' 81' ' ' VAL . 3.2 mt -36.04 -34.88 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.493 1.12 . . . . 0.0 109.324 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 117' ' ' THR . . . . . 0.589 ' O ' ' N ' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -81.34 -67.17 0.8 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.441 1.088 . . . . 0.0 110.382 -179.992 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 118' ' ' ILE . . . . . 0.782 ' O ' HD12 ' A' ' 122' ' ' ILE . 1.1 mp -38.63 -53.3 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 109.297 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 119' ' ' LEU . . . . . 0.926 HD23 ' CD1' ' A' ' 94' ' ' LEU . 2.7 mp -51.25 -65.89 0.48 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 120' ' ' ASN . . . . . 0.601 ' OD1' ' C ' ' A' ' 120' ' ' ASN . 16.3 p30 -62.26 -10.81 11.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 109.297 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 121' ' ' LYS . . . . . 0.589 ' N ' ' O ' ' A' ' 117' ' ' THR . 0.7 OUTLIER -73.22 -58.69 3.13 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.141 . . . . 0.0 109.338 179.938 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 122' ' ' ILE . . . . . 0.834 HG21 ' HB2' ' A' ' 55' ' ' TYR . 5.1 mp -66.04 -30.42 49.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 109.305 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 123' ' ' LEU . . . . . 0.6 HD23 ' HA2' ' A' ' 80' ' ' GLY . 0.0 OUTLIER -63.24 -54.22 40.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.388 179.94 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 4.9 mt-30 -66.89 -34.0 76.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.322 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 125' ' ' LEU . . . . . 0.58 ' CD2' HD11 ' A' ' 18' ' ' ILE . 6.2 mp -72.2 -38.63 69.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.138 . . . . 0.0 109.289 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 126' ' ' ASN . . . . . 0.435 ' N ' ' O ' ' A' ' 122' ' ' ILE . 1.3 m-20 -53.22 -33.96 55.05 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 109.332 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 9.6 t80 -67.09 -48.0 69.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 111.029 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 8.2 mt-10 -71.54 -25.82 62.39 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.425 1.078 . . . . 0.0 110.307 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.135 . . . . 0.0 109.293 179.978 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.013 0 N-CA-C 110.971 -0.852 . . . . 0.0 110.971 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 16.0 m -143.38 -59.21 0.41 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.527 0.78 . . . . 0.0 110.016 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -179.96 168.79 1.28 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.445 1.091 . . . . 0.0 109.988 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 124.33 138.82 5.19 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.535 1.147 . . . . 0.0 111.041 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 83.6 p -119.08 74.43 0.98 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.468 0.746 . . . . 0.0 110.029 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.4 t 39.92 75.5 0.08 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.488 1.117 . . . . 0.0 110.034 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 40.3 -150.74 0.12 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.546 1.154 . . . . 0.0 111.02 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -132.16 -170.44 2.41 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.481 0.754 . . . . 0.0 109.338 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -167.16 -173.31 2.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 2.2 m 62.7 21.8 12.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 110.038 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 23.9 mt -101.79 125.45 48.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.122 . . . . 0.0 109.28 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' GLY . . . . . 0.412 ' HA3' ' N ' ' A' ' 140' ' ' HIS . . . 153.82 169.08 18.36 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.524 1.14 . . . . 0.0 110.963 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.3 m -139.78 -175.2 4.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.504 0.767 . . . . 0.0 110.007 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -156.13 155.75 33.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 110.304 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 tttp 54.71 170.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.301 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -66.81 -124.08 0.02 OUTLIER Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.466 1.104 . . . . 0.0 111.004 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 166.74 -153.18 22.7 Favored Glycine 0 CA--C 1.53 1.024 0 N-CA-C 110.996 -0.842 . . . . 0.0 110.996 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.688 HG22 ' H ' ' A' ' 19' ' ' THR . 1.2 mt -110.7 -170.11 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.514 0.773 . . . . 0.0 109.344 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' THR . . . . . 0.899 ' HA ' HD23 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 170.1 170.04 0.06 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.471 1.107 . . . . 0.0 110.433 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.586 ' HG2' ' CZ2' ' A' ' 115' ' ' TRP . 2.9 tttp 176.0 147.95 0.1 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.332 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' HIS . . . . . 0.467 ' N ' ' HG3' ' A' ' 20' ' ' LYS . 31.1 p-80 -150.34 148.75 29.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.103 . . . . 0.0 109.643 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 165.88 169.74 29.89 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.516 1.135 . . . . 0.0 110.991 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 32.0 m95 -88.92 118.78 28.88 Favored 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 107.966 -1.124 . . . . 0.0 107.966 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.561 HD11 ' CD1' ' A' ' 115' ' ' TRP . 6.1 mt -110.57 -177.89 3.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' TYR . . . . . 0.556 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 4.0 m-85 -124.88 90.99 3.34 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.432 1.082 . . . . 0.0 110.993 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 2.7 ttpt -74.95 150.1 39.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.274 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -131.46 -171.14 12.79 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.513 1.133 . . . . 0.0 111.019 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 11.0 t30 -103.84 -37.39 7.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 0.771 . . . . 0.0 109.275 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER 67.27 127.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 111.035 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' ASN . . . . . 0.728 ' HB2' HG22 ' A' ' 35' ' ' VAL . 0.7 OUTLIER -170.83 -179.12 2.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.1 . . . . 0.0 109.326 -179.949 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 2.3 m -52.83 -81.97 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 0.0 109.995 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.655 ' HB3' HG12 ' A' ' 35' ' ' VAL . . . -49.34 176.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.312 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.502 HG23 ' N ' ' A' ' 34' ' ' SER . 1.1 tp -90.71 -53.92 8.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 109.334 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 34' ' ' SER . . . . . 0.502 ' N ' HG23 ' A' ' 33' ' ' ILE . 58.7 m -50.62 -21.91 1.79 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.442 1.089 . . . . 0.0 110.018 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.728 HG22 ' HB2' ' A' ' 30' ' ' ASN . 10.3 p -92.77 -39.28 11.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.273 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.677 HG21 HG22 ' A' ' 87' ' ' VAL . 0.5 OUTLIER -52.88 -41.54 64.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 110.417 -179.949 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 37' ' ' MET . . . . . 0.464 ' O ' ' C ' ' A' ' 38' ' ' ARG . 0.8 OUTLIER -94.34 -31.6 13.96 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.534 1.146 . . . . 0.0 111.006 179.962 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 38' ' ' ARG . . . . . 0.464 ' C ' ' O ' ' A' ' 37' ' ' MET . 0.1 OUTLIER 34.31 47.07 0.19 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 0.0 110.314 -179.993 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 2.3 m 74.95 72.45 0.1 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.107 . . . . 0.0 109.976 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.789 ' HE1' HD13 ' A' ' 103' ' ' LEU . 0.3 OUTLIER -45.38 115.66 0.98 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.124 . . . . 0.0 111.024 179.959 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 7.1 mmtt -102.28 151.86 21.73 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.134 . . . . 0.0 109.348 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.415 ' HA ' ' O ' ' A' ' 24' ' ' LEU . 8.5 ttt180 -103.88 139.11 39.51 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.491 1.119 . . . . 0.0 110.272 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -148.7 157.13 43.23 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.309 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 44' ' ' PHE . . . . . 0.571 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 60.5 t80 -86.01 107.16 17.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 110.963 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 45' ' ' PHE . . . . . 0.501 ' CD1' ' HB2' ' A' ' 24' ' ' LEU . 14.8 m-85 -90.24 114.57 26.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 111.01 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 2.5 t-80 -111.06 136.13 50.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 109.649 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 47' ' ' LEU . . . . . 0.899 HD23 ' HA ' ' A' ' 19' ' ' THR . 58.4 tp -100.17 136.08 40.61 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.457 1.098 . . . . 0.0 109.276 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 48' ' ' ILE . . . . . 0.427 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -141.35 145.65 24.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 109.315 179.985 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 49' ' ' GLN . . . . . 0.567 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 42.2 tt0 -93.84 115.92 28.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.145 . . . . 0.0 110.29 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.749 HD21 ' CG ' ' A' ' 56' ' ' ASN . 1.0 OUTLIER -52.67 164.71 0.33 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 109.247 -179.982 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -78.78 61.74 3.99 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.497 1.123 . . . . 0.0 110.952 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 22.6 t0 -165.39 -43.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 0.769 . . . . 0.0 109.312 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 53' ' ' GLY . . . . . 0.4 ' HA2' ' NE2' ' A' ' 49' ' ' GLN . . . 150.87 -27.19 1.03 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.47 1.106 . . . . 0.0 110.965 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 5.9 p -66.55 167.85 10.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 0.791 . . . . 0.0 110.016 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 55' ' ' TYR . . . . . 0.614 ' HD2' HD21 ' A' ' 47' ' ' LEU . 1.9 m-85 -122.51 136.35 54.87 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 111.008 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 56' ' ' ASN . . . . . 0.749 ' CG ' HD21 ' A' ' 50' ' ' LEU . 6.0 m-20 -124.88 131.63 53.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 109.267 -179.942 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.548 HD22 HD21 ' A' ' 119' ' ' LEU . 23.7 tp -94.61 107.87 19.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.283 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 2.5 m-20 -110.91 129.1 55.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 59' ' ' PHE . . . . . 0.456 ' CD2' ' HB2' ' A' ' 70' ' ' LYS . 18.1 p90 -110.5 139.02 46.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 111.035 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 60' ' ' TYR . . . . . 0.535 ' CG ' HG22 ' A' ' 65' ' ' ILE . 6.9 m-85 -115.84 175.0 5.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.122 . . . . 0.0 111.022 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 4.5 pttt -70.09 -30.99 68.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.554 1.159 . . . . 0.0 109.293 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -141.84 -161.45 1.23 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 109.263 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 63' ' ' GLU . . . . . 0.571 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 8.8 mt-10 -79.46 -32.22 42.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.116 . . . . 0.0 110.295 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -63.65 99.04 0.2 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.146 . . . . 0.0 109.285 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.548 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.5 OUTLIER -97.32 -142.14 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 109.289 179.957 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 66' ' ' SER . . . . . 0.455 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 1.4 t 81.75 -50.37 0.24 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.967 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 7.8 mttp -72.52 -171.06 0.74 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 109.25 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -72.84 119.98 78.38 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 110.289 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 69' ' ' PRO . . . . . 0.425 ' HB3' ' CZ ' ' A' ' 60' ' ' TYR . 18.2 Cg_endo -74.99 172.17 16.9 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.533 1.807 . . . . 0.0 110.984 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 70' ' ' LYS . . . . . 0.456 ' HB2' ' CD2' ' A' ' 59' ' ' PHE . 0.6 OUTLIER -70.99 -29.8 65.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.255 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . 179.06 172.16 43.04 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.483 1.114 . . . . 0.0 111.013 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.3 p -138.98 137.05 36.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 0.772 . . . . 0.0 109.989 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.77 HG22 HD23 ' A' ' 75' ' ' LEU . 6.0 mt -98.27 120.48 47.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 109.265 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 12.4 m-85 -75.97 74.47 2.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.106 . . . . 0.0 111.017 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 75' ' ' LEU . . . . . 0.77 HD23 HG22 ' A' ' 73' ' ' ILE . 6.2 mt -46.62 -30.26 2.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.104 . . . . 0.0 109.261 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 21.5 t0 -54.08 -23.63 14.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 109.328 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 77' ' ' SER . . . . . 0.432 ' O ' ' C ' ' A' ' 78' ' ' CYS . 36.0 m -103.73 -32.24 9.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.132 . . . . 0.0 110.018 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 78' ' ' CYS . . . . . 0.771 ' SG ' HD21 ' A' ' 123' ' ' LEU . 52.9 t -39.6 127.78 1.94 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 108.295 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 1.7 mtp -83.15 -44.56 14.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 111.022 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 175.24 166.87 33.61 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.507 1.13 . . . . 0.0 111.002 179.946 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.776 HG22 ' CD1' ' A' ' 94' ' ' LEU . 46.6 t -101.07 127.82 53.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.526 0.78 . . . . 0.0 109.308 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 0.675 HG22 ' O ' ' A' ' 93' ' ' GLU . 27.8 m -104.7 170.67 1.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.258 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -114.37 111.69 21.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 110.297 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 84' ' ' ASN . . . . . 0.588 ' OD1' HD21 ' A' ' 103' ' ' LEU . 1.6 m120 -75.52 -80.0 0.09 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.088 . . . . 0.0 109.3 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 85' ' ' ASN . . . . . 0.563 ' CB ' ' O ' ' A' ' 84' ' ' ASN . 0.7 OUTLIER 86.83 -43.85 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 109.304 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 9.7 mmtp -52.47 -64.66 0.75 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 109.284 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 87' ' ' VAL . . . . . 0.696 HG21 HD11 ' A' ' 103' ' ' LEU . 20.1 t -48.57 -71.58 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 109.319 -179.967 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -127.23 167.88 15.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.458 1.099 . . . . 0.0 110.309 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 1.5 mmt180 -61.03 -43.79 98.37 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 110.29 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 90' ' ' PHE . . . . . 0.432 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 14.7 m-85 -120.13 74.73 1.05 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 111.025 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -135.41 131.49 36.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.45 1.094 . . . . 0.0 109.279 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 92' ' ' PHE . . . . . 0.558 ' CD1' ' N ' ' A' ' 92' ' ' PHE . 1.0 OUTLIER -125.41 143.31 51.04 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.527 1.142 . . . . 0.0 111.049 179.973 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 93' ' ' GLU . . . . . 0.675 ' O ' HG22 ' A' ' 82' ' ' VAL . 4.2 tt0 -99.71 140.34 34.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.459 1.1 . . . . 0.0 110.337 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.776 ' CD1' HG22 ' A' ' 81' ' ' VAL . 3.0 mm? -98.66 112.02 24.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.148 . . . . 0.0 109.317 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 5.7 mmtp -82.95 96.34 8.27 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.327 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 96' ' ' MET . . . . . 0.405 ' HB2' ' O ' ' A' ' 100' ' ' SER . 0.1 OUTLIER -77.35 178.47 7.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 111.002 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -112.67 -14.62 13.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.449 1.093 . . . . 0.0 110.266 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -89.82 39.14 0.94 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 109.222 -179.93 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 99' ' ' LYS . . . . . 0.528 ' O ' ' CB ' ' A' ' 100' ' ' SER . 2.5 mmtt 51.95 88.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.302 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 100' ' ' SER . . . . . 0.528 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 2.5 t 157.39 175.06 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.505 1.128 . . . . 0.0 110.038 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 101' ' ' SER . . . . . 0.437 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 1.0 OUTLIER -164.53 141.25 6.26 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 109.996 -179.96 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 102' ' ' TYR . . . . . 0.501 ' CE2' HG12 ' A' ' 73' ' ' ILE . 60.6 m-85 -100.61 146.67 26.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 111.022 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 103' ' ' LEU . . . . . 0.789 HD13 ' HE1' ' A' ' 40' ' ' PHE . 0.3 OUTLIER -103.2 100.82 10.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 0.0 109.305 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 104' ' ' LEU . . . . . 0.771 HD22 HD21 ' A' ' 94' ' ' LEU . 4.8 mp -99.43 154.9 17.85 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.511 1.132 . . . . 0.0 109.342 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 105' ' ' ALA . . . . . 0.556 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -161.52 136.23 7.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 109.312 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 106' ' ' ALA . . . . . 0.865 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -104.65 174.36 5.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -80.47 -35.73 34.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.287 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 3.0 m -128.25 160.8 31.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.997 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 109' ' ' GLU . . . . . 0.464 ' O ' ' N ' ' A' ' 113' ' ' GLU . 14.0 pt-20 -50.4 -48.15 56.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.541 1.15 . . . . 0.0 110.339 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.707 HG13 ' H ' ' A' ' 111' ' ' GLU . 2.5 p -52.51 -63.82 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 0.0 109.334 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 111' ' ' GLU . . . . . 0.865 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 3.1 mt-10 -50.17 -22.06 1.56 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 110.297 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 112' ' ' MET . . . . . 0.434 ' HB3' ' O ' ' A' ' 109' ' ' GLU . 1.8 ttp -89.78 -32.68 16.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 110.964 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 113' ' ' GLU . . . . . 0.464 ' N ' ' O ' ' A' ' 109' ' ' GLU . 8.8 pt-20 -80.6 -40.09 26.37 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 110.258 -179.943 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 114' ' ' GLU . . . . . 0.441 ' CB ' ' HE2' ' A' ' 20' ' ' LYS . 2.4 mt-10 -50.58 -57.29 8.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.128 . . . . 0.0 110.344 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 115' ' ' TRP . . . . . 0.586 ' CZ2' ' HG2' ' A' ' 20' ' ' LYS . 60.3 m95 -56.74 -53.74 54.25 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.971 -1.122 . . . . 0.0 107.971 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 116' ' ' ILE . . . . . 0.497 HG12 HG11 ' A' ' 81' ' ' VAL . 45.4 mt -48.24 -28.5 1.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.512 1.133 . . . . 0.0 109.272 -179.945 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 117' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -88.28 -37.45 16.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 0.0 110.434 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 118' ' ' ILE . . . . . 0.677 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -66.13 -65.95 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.47 1.106 . . . . 0.0 109.32 -180.0 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.677 ' N ' HG22 ' A' ' 118' ' ' ILE . 68.3 mt -48.13 -52.58 19.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 109.288 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 120' ' ' ASN . . . . . . . . . . . . . 53.6 m-20 -52.59 -43.52 65.36 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 109.345 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 121' ' ' LYS . . . . . 0.534 ' HD3' HD13 ' A' ' 18' ' ' ILE . 12.4 mttt -53.97 -62.88 1.37 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.282 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 122' ' ' ILE . . . . . 0.581 HG12 ' CD2' ' A' ' 55' ' ' TYR . 3.9 mp -58.03 -34.45 49.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.306 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 123' ' ' LEU . . . . . 0.771 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -63.81 -57.12 10.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.564 1.165 . . . . 0.0 109.297 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -65.91 -42.25 90.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.482 1.114 . . . . 0.0 110.26 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 125' ' ' LEU . . . . . 0.575 ' CD2' HD11 ' A' ' 18' ' ' ILE . 0.4 OUTLIER -65.06 -35.23 80.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.251 -179.973 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 5.7 m-20 -56.28 -32.82 64.92 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.487 1.117 . . . . 0.0 109.28 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.0 t80 -71.26 -43.72 66.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 111.002 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 6.1 mt-10 -77.19 -23.63 51.46 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.52 1.138 . . . . 0.0 110.321 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 129' ' ' ALA . . . . . 0.427 ' N ' ' O ' ' A' ' 125' ' ' LEU . . . -70.53 -37.48 74.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.456 1.098 . . . . 0.0 109.362 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -60.03 -51.62 68.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.435 1.085 . . . . 0.0 109.324 179.916 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 6.2 mmt -66.98 -24.29 66.03 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.525 1.141 . . . . 0.0 110.955 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 7.6 mt-30 -80.81 -38.8 27.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 110.333 179.939 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 133' ' ' GLU . . . . . . . . . . . . . 7.3 mt-10 -74.83 -38.83 61.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.112 . . . . 0.0 110.306 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -48.42 -47.51 37.86 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.499 1.124 . . . . 0.0 109.257 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 1.8 mmt180 -104.08 54.99 0.73 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.15 . . . . 0.0 110.306 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 23.9 t30 -167.26 105.92 0.56 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 0.0 109.279 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -102.21 -57.8 0.8 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.498 1.124 . . . . 0.0 110.99 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 60.0 m-20 -42.63 110.8 0.2 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 0.773 . . . . 0.0 109.304 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 25.0 p -170.46 147.76 3.03 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.436 1.085 . . . . 0.0 110.044 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 140' ' ' HIS . . . . . 0.412 ' N ' ' HA3' ' A' ' 12' ' ' GLY . 3.2 t-160 -126.37 140.86 52.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.609 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -142.75 176.72 8.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.11 . . . . 0.0 110.263 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -161.51 126.92 3.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.322 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -140.95 135.18 30.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.118 . . . . 0.0 109.28 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 19.7 tp10 -177.88 99.96 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.446 1.091 . . . . 0.0 110.284 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -143.33 128.15 18.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 109.996 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . 45.34 92.63 0.01 OUTLIER Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.468 1.105 . . . . 0.0 111.005 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -55.07 0.08 OUTLIER 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.461 1.769 . . . . 0.0 110.962 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 11.2 p 178.76 165.5 0.86 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.984 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -164.22 145.41 8.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.979 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.968 0 O-C-N 124.445 1.091 . . . . 0.0 111.031 -179.998 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.067 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 39.1 p -151.2 -61.36 0.18 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.548 0.793 . . . . 0.0 109.989 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 37.9 t -172.55 140.54 1.06 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.145 . . . . 0.0 109.974 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -80.89 -93.55 0.46 Allowed Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.478 1.111 . . . . 0.0 111.008 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 57.37 109.99 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.472 0.748 . . . . 0.0 109.965 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -155.32 131.94 10.51 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.509 1.13 . . . . 0.0 110.02 179.933 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -133.22 58.97 0.69 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.449 1.093 . . . . 0.0 110.976 -179.933 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -177.35 171.43 1.99 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 0.749 . . . . 0.0 109.261 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.788 ' HB1' ' OD2' ' A' ' 52' ' ' ASP . . . 61.77 121.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.55 1.156 . . . . 0.0 109.324 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 5.1 m -144.4 174.64 10.75 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.472 1.108 . . . . 0.0 110.008 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.465 HD13 ' OD1' ' A' ' 76' ' ' ASP . 0.2 OUTLIER 65.38 124.19 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.517 1.136 . . . . 0.0 109.333 179.966 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 112.8 122.71 4.02 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.481 1.113 . . . . 0.0 110.978 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 12.9 p 174.38 171.99 0.21 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 0.754 . . . . 0.0 109.964 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 62.68 170.33 0.14 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 110.292 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -47.97 170.95 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 109.293 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 133.68 55.97 0.07 OUTLIER Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.479 1.112 . . . . 0.0 110.995 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -86.91 97.52 2.27 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 111.026 -0.83 . . . . 0.0 111.026 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.707 HG22 ' H ' ' A' ' 19' ' ' THR . 2.6 mt -121.86 179.5 2.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.52 0.777 . . . . 0.0 109.315 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' THR . . . . . 0.707 ' H ' HG22 ' A' ' 18' ' ' ILE . 0.0 OUTLIER 170.88 170.73 0.07 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 110.418 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.6 ' HG2' ' CZ2' ' A' ' 115' ' ' TRP . 8.7 tttm 177.58 147.75 0.14 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' HIS . . . . . 0.888 ' CE1' ' CE2' ' A' ' 44' ' ' PHE . 0.7 OUTLIER -153.96 137.82 16.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.623 179.938 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 176.56 159.69 22.49 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.52 1.137 . . . . 0.0 111.0 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 45.1 m95 -78.87 104.44 9.5 Favored 'General case' 0 C--N 1.324 -0.517 0 N-CA-C 108.002 -1.11 . . . . 0.0 108.002 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.5 HD21 ' HZ ' ' A' ' 92' ' ' PHE . 2.9 tp -103.72 169.29 8.6 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 25' ' ' TYR . . . . . 0.553 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 65.1 m-85 -115.25 105.39 12.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 110.974 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -105.41 135.23 47.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.134 . . . . 0.0 109.329 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -140.56 -152.05 5.72 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.477 1.11 . . . . 0.0 110.965 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 10.4 t30 -127.46 106.31 9.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 0.76 . . . . 0.0 109.307 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -53.6 153.39 4.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.536 1.147 . . . . 0.0 110.987 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.6 t30 171.6 143.71 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 109.263 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 6.7 t -40.78 -69.92 0.12 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 110.025 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -51.16 117.07 2.33 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 109.262 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.813 HD13 ' O ' ' A' ' 33' ' ' ILE . 0.2 OUTLIER -56.32 -35.64 43.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.446 1.091 . . . . 0.0 109.304 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 33.3 m -60.32 -32.28 71.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 109.983 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.431 ' HA ' ' CG ' ' A' ' 38' ' ' ARG . 41.9 t -92.47 -43.77 13.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.286 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.751 HG21 HG22 ' A' ' 87' ' ' VAL . 0.5 OUTLIER -42.73 -50.25 5.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.418 180.0 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 37' ' ' MET . . . . . 0.499 ' HG2' HD13 ' A' ' 33' ' ' ILE . 0.0 OUTLIER -91.95 -29.83 16.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 111.0 179.997 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 38' ' ' ARG . . . . . 0.473 ' C ' ' O ' ' A' ' 37' ' ' MET . 0.0 OUTLIER 33.26 44.57 0.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 110.282 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 4.3 m 77.79 70.53 0.05 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 110.036 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.635 ' CZ ' HG11 ' A' ' 87' ' ' VAL . 0.6 OUTLIER -38.14 121.85 0.99 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.529 1.143 . . . . 0.0 111.005 -179.943 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 4.9 mttm -106.54 132.71 52.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 109.339 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.553 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 13.0 ttp-105 -93.6 132.82 37.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 110.308 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 13.2 mmt85 -145.66 140.61 27.42 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 110.289 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 44' ' ' PHE . . . . . 0.888 ' CE2' ' CE1' ' A' ' 21' ' ' HIS . 5.4 t80 -72.45 110.84 7.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.526 1.141 . . . . 0.0 110.99 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 45' ' ' PHE . . . . . 0.793 ' HD2' HD21 ' A' ' 57' ' ' LEU . 3.0 m-85 -87.72 118.03 26.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.448 1.093 . . . . 0.0 111.021 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.641 ' HB2' ' CE1' ' A' ' 21' ' ' HIS . 7.1 t60 -100.79 144.93 29.16 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 109.61 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 47' ' ' LEU . . . . . 0.484 HD23 ' HA ' ' A' ' 19' ' ' THR . 27.1 tp -123.17 127.47 48.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 0.0 109.312 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 48' ' ' ILE . . . . . 0.412 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -142.14 149.36 19.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 109.328 179.999 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 49' ' ' GLN . . . . . 0.434 ' HB2' ' CZ ' ' A' ' 55' ' ' TYR . 12.3 tt0 -95.64 126.67 41.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 110.234 -179.914 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.524 HD22 ' H ' ' A' ' 50' ' ' LEU . 2.1 mm? -63.5 -175.82 0.14 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 0.0 109.291 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -74.64 -47.91 14.31 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.519 1.137 . . . . 0.0 111.034 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 52' ' ' ASP . . . . . 0.788 ' OD2' ' HB1' ' A' ' 9' ' ' ALA . 18.1 m-20 -51.94 -50.47 61.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 0.759 . . . . 0.0 109.265 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 151.36 -20.22 0.93 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.507 1.129 . . . . 0.0 111.017 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 23.6 t -64.01 177.96 0.72 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 0.743 . . . . 0.0 109.971 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 55' ' ' TYR . . . . . 0.493 ' CB ' HG12 ' A' ' 122' ' ' ILE . 6.7 m-85 -127.39 139.58 52.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 111.004 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 56' ' ' ASN . . . . . 0.481 ' CG ' HD21 ' A' ' 50' ' ' LEU . 9.5 m-20 -120.6 126.09 49.4 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.54 1.15 . . . . 0.0 109.296 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.793 HD21 ' HD2' ' A' ' 45' ' ' PHE . 25.7 tp -91.65 102.15 14.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 109.302 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 22.6 m-20 -102.47 125.74 49.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.47 1.106 . . . . 0.0 109.291 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 59' ' ' PHE . . . . . 0.573 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 28.9 p90 -109.48 128.89 55.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 111.016 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 60' ' ' TYR . . . . . 0.596 ' CG ' HG22 ' A' ' 65' ' ' ILE . 40.1 m-85 -107.39 178.06 4.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.124 . . . . 0.0 110.962 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -82.5 -31.71 29.14 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.449 1.093 . . . . 0.0 109.296 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -137.83 -170.32 2.75 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 63' ' ' GLU . . . . . 0.509 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 1.4 mt-10 -75.28 -33.23 61.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.14 . . . . 0.0 110.312 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 22.3 mttm -65.03 93.41 0.12 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.13 . . . . 0.0 109.329 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.596 HG22 ' CG ' ' A' ' 60' ' ' TYR . 0.4 OUTLIER -92.27 -140.92 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.139 . . . . 0.0 109.306 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 66' ' ' SER . . . . . 0.406 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.9 t 78.42 -54.04 0.48 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 1.146 . . . . 0.0 109.953 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 31.6 mmtt -64.72 -168.33 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 0.0 109.294 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -72.42 123.04 89.0 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 110.324 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 167.96 25.9 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.544 1.813 . . . . 0.0 111.02 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 70' ' ' LYS . . . . . 0.458 ' HB2' ' CE1' ' A' ' 59' ' ' PHE . 0.1 OUTLIER -73.58 -30.9 63.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.132 . . . . 0.0 109.274 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.573 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -177.83 -153.5 11.23 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.48 1.112 . . . . 0.0 111.037 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 72' ' ' SER . . . . . 0.42 ' HA ' ' O ' ' A' ' 57' ' ' LEU . 35.2 t -173.48 152.9 2.22 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.475 0.75 . . . . 0.0 110.04 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.832 HG22 HD23 ' A' ' 75' ' ' LEU . 11.1 mt -110.18 114.4 46.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.465 1.103 . . . . 0.0 109.275 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 24.8 m-85 -72.97 73.74 1.16 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.547 1.154 . . . . 0.0 110.98 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 75' ' ' LEU . . . . . 0.832 HD23 HG22 ' A' ' 73' ' ' ILE . 9.9 mt -45.73 -31.04 1.81 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 76' ' ' ASP . . . . . 0.465 ' OD1' HD13 ' A' ' 11' ' ' LEU . 10.0 t0 -49.88 -25.41 3.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.531 1.144 . . . . 0.0 109.335 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 77' ' ' SER . . . . . 0.4 ' O ' ' C ' ' A' ' 78' ' ' CYS . 3.1 m -103.97 -31.78 9.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 0.0 110.015 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 78' ' ' CYS . . . . . 0.777 ' SG ' HD21 ' A' ' 123' ' ' LEU . 53.6 t -41.42 118.01 0.99 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 108.32 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 79' ' ' MET . . . . . 0.417 ' N ' ' O ' ' A' ' 95' ' ' LYS . 2.1 mtp -74.59 -41.73 59.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 111.011 179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 171.25 173.89 38.59 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.528 1.143 . . . . 0.0 111.018 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.711 HG22 ' CD1' ' A' ' 94' ' ' LEU . 46.2 t -106.0 129.85 58.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.488 0.758 . . . . 0.0 109.295 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 0.658 HG22 ' O ' ' A' ' 93' ' ' GLU . 17.1 m -99.47 172.88 1.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 29.6 mt-30 -114.3 124.93 53.21 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.497 1.123 . . . . 0.0 110.328 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 84' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -108.37 -165.48 1.04 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.522 1.139 . . . . 0.0 109.311 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 37.9 t-20 178.41 -39.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.458 1.099 . . . . 0.0 109.296 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.21 -53.15 22.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 109.339 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 87' ' ' VAL . . . . . 0.751 HG22 HG21 ' A' ' 36' ' ' THR . 21.1 t -59.11 -69.2 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -140.55 171.92 13.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.128 . . . . 0.0 110.267 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.3 -32.76 74.36 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.482 1.113 . . . . 0.0 110.286 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 90' ' ' PHE . . . . . 0.438 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 10.6 m-85 -126.01 76.34 1.58 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.482 1.114 . . . . 0.0 110.996 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -139.35 131.03 27.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 109.27 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 92' ' ' PHE . . . . . 0.539 ' CZ ' ' HB3' ' A' ' 104' ' ' LEU . 6.6 p90 -128.98 142.24 50.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 110.968 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 93' ' ' GLU . . . . . 0.658 ' O ' HG22 ' A' ' 82' ' ' VAL . 2.9 tt0 -99.26 142.53 30.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 110.284 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.711 ' CD1' HG22 ' A' ' 81' ' ' VAL . 2.6 mm? -98.85 110.74 23.3 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.505 1.128 . . . . 0.0 109.309 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.417 ' O ' ' N ' ' A' ' 79' ' ' MET . 12.9 mmtt -83.15 110.31 17.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 109.321 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 96' ' ' MET . . . . . 0.403 ' HB2' ' O ' ' A' ' 100' ' ' SER . 0.4 OUTLIER -94.58 175.16 6.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 111.017 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -108.15 -16.15 14.33 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.106 . . . . 0.0 110.262 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 2.2 t0 -88.65 41.28 1.01 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 99' ' ' LYS . . . . . 0.511 ' O ' ' CB ' ' A' ' 100' ' ' SER . 2.7 mmtt 48.55 90.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 109.3 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 100' ' ' SER . . . . . 0.511 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 0.9 OUTLIER 158.35 171.04 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.153 . . . . 0.0 109.984 179.976 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 101' ' ' SER . . . . . 0.435 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.3 OUTLIER -165.52 139.47 4.64 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 110.028 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 102' ' ' TYR . . . . . 0.575 ' CE2' HG12 ' A' ' 73' ' ' ILE . 59.3 m-85 -99.37 143.98 29.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.106 . . . . 0.0 111.048 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 35.8 tp -103.84 94.62 5.52 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 109.293 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 104' ' ' LEU . . . . . 0.625 HD21 ' CE2' ' A' ' 45' ' ' PHE . 6.1 mp -92.89 155.18 17.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 109.32 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -161.86 138.2 8.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.306 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 106' ' ' ALA . . . . . 0.754 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -110.05 -178.47 3.53 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.31 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 14.4 m-20 -90.27 -35.0 15.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 109.32 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 69.1 m -124.65 152.02 44.17 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.132 . . . . 0.0 109.994 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 109' ' ' GLU . . . . . 0.447 ' O ' ' HB3' ' A' ' 112' ' ' MET . 12.2 pt-20 -46.76 -47.81 20.65 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.126 . . . . 0.0 110.299 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.761 HG13 ' H ' ' A' ' 111' ' ' GLU . 2.0 p -50.92 -66.74 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 109.283 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 111' ' ' GLU . . . . . 0.761 ' H ' HG13 ' A' ' 110' ' ' VAL . 2.1 mt-10 -46.6 -27.04 1.02 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 110.289 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 112' ' ' MET . . . . . 0.447 ' HB3' ' O ' ' A' ' 109' ' ' GLU . 1.5 ttp -84.64 -32.99 23.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 111.003 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 113' ' ' GLU . . . . . 0.446 ' N ' ' O ' ' A' ' 109' ' ' GLU . 4.7 pt-20 -80.73 -39.68 26.57 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 110.345 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 114' ' ' GLU . . . . . 0.402 ' CB ' ' HE3' ' A' ' 20' ' ' LYS . 3.1 mt-10 -48.33 -54.54 13.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 110.293 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 115' ' ' TRP . . . . . 0.6 ' CZ2' ' HG2' ' A' ' 20' ' ' LYS . 82.1 m95 -61.45 -56.25 22.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.141 . . . . 0.0 108.024 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 116' ' ' ILE . . . . . 0.504 HG12 HG11 ' A' ' 81' ' ' VAL . 23.3 mt -43.53 -29.05 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 109.278 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 117' ' ' THR . . . . . 0.402 ' N ' ' C ' ' A' ' 115' ' ' TRP . 0.9 OUTLIER -89.44 -37.87 14.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.429 1.081 . . . . 0.0 110.379 179.999 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 118' ' ' ILE . . . . . 0.66 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -66.57 -64.56 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.539 1.15 . . . . 0.0 109.302 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.66 ' N ' HG22 ' A' ' 118' ' ' ILE . 69.5 mt -49.0 -53.48 19.76 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 0.0 109.32 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 120' ' ' ASN . . . . . 0.439 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 61.0 m-20 -52.09 -39.78 60.24 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.117 . . . . 0.0 109.304 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 121' ' ' LYS . . . . . 0.508 ' HD3' HD13 ' A' ' 18' ' ' ILE . 14.1 mttt -58.32 -59.32 5.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 0.0 109.276 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 122' ' ' ILE . . . . . 0.561 HG21 HD12 ' A' ' 75' ' ' LEU . 4.3 mp -61.75 -28.09 43.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 123' ' ' LEU . . . . . 0.777 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -71.87 -48.5 45.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.531 1.144 . . . . 0.0 109.323 -179.974 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 4.9 mt-30 -72.2 -42.82 65.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 110.338 179.927 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 125' ' ' LEU . . . . . 0.595 ' CD2' HD11 ' A' ' 18' ' ' ILE . 0.2 OUTLIER -65.2 -31.34 72.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 109.285 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -59.92 -37.6 79.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.277 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 12.0 t80 -69.23 -47.27 65.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.523 1.139 . . . . 0.0 111.013 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 3.5 mt-10 -71.8 -22.42 61.57 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.545 1.153 . . . . 0.0 110.309 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -70.82 -44.73 65.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.557 1.161 . . . . 0.0 109.299 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -54.0 -57.22 11.84 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 0.0 109.322 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 24.4 mmt -62.13 -28.0 69.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 111.013 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 5.5 mm-40 -74.21 -40.11 62.68 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 110.327 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 133' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -77.31 -38.65 50.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 110.309 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 14.4 mmtp -47.08 -48.93 22.45 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.437 1.085 . . . . 0.0 109.268 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 7.7 mmt180 -101.24 52.41 0.84 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 0.0 110.291 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 26.9 t-20 -177.25 114.31 0.09 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 0.0 109.255 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -63.3 -140.45 0.01 OUTLIER Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.549 1.156 . . . . 0.0 111.016 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 6.1 p30 170.23 166.89 0.06 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.518 0.775 . . . . 0.0 109.334 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 88.0 p -147.1 146.48 29.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.927 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 95.4 m-70 64.17 116.74 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.475 1.109 . . . . 0.0 109.591 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -159.64 162.48 35.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 110.297 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 17.6 t0 -169.29 136.47 1.77 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.312 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 143' ' ' ASP . . . . . 0.627 ' OD2' ' HB2' ' A' ' 9' ' ' ALA . 0.4 OUTLIER 176.46 170.25 0.46 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 109.324 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 13.4 tt0 66.33 60.45 0.62 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 110.35 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 10.6 t -112.0 87.62 2.61 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 110.029 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . 125.22 -179.8 16.02 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.52 1.137 . . . . 0.0 110.983 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 171.43 18.34 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.524 1.802 . . . . 0.0 110.99 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 61.2 p -139.03 -58.53 0.6 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 109.955 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 60.89 161.92 0.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.948 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.993 0 O-C-N 124.517 1.136 . . . . 0.0 111.036 -179.977 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.032 0 N-CA-C 111.013 -0.835 . . . . 0.0 111.013 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 58.19 86.71 0.08 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 0.778 . . . . 0.0 110.026 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.9 m -174.49 163.26 3.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 109.98 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 53.96 -179.86 0.16 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.494 1.121 . . . . 0.0 111.038 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 22.1 t -173.96 132.26 0.42 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.576 0.809 . . . . 0.0 109.979 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -128.61 134.71 48.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 109.96 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -134.53 73.75 0.44 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.487 1.117 . . . . 0.0 111.016 179.93 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . 49.11 94.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.539 0.788 . . . . 0.0 109.284 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -165.3 152.4 10.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.12 . . . . 0.0 109.279 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 79.9 p -53.14 110.32 0.53 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 110.009 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 7.5 tp -137.52 116.62 12.53 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 109.321 179.951 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 168.93 126.75 0.87 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.504 1.128 . . . . 0.0 111.04 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -159.45 167.26 29.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 0.765 . . . . 0.0 109.961 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.415 ' O ' ' O ' ' A' ' 15' ' ' LYS . 2.7 mp0 -138.91 166.0 25.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 110.3 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.415 ' O ' ' O ' ' A' ' 14' ' ' GLN . 0.6 OUTLIER 44.97 -169.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.461 1.101 . . . . 0.0 109.304 -179.979 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 73.63 105.94 0.07 OUTLIER Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.515 1.134 . . . . 0.0 111.011 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -156.29 84.77 0.14 Allowed Glycine 0 CA--C 1.53 0.98 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.697 HD11 ' CD2' ' A' ' 125' ' ' LEU . 3.0 mt -118.94 177.61 2.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.533 0.784 . . . . 0.0 109.288 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' THR . . . . . 0.695 ' H ' HG22 ' A' ' 18' ' ' ILE . 0.0 OUTLIER 170.93 170.19 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 0.0 110.399 -179.993 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.537 ' CB ' ' O ' ' A' ' 19' ' ' THR . 0.0 OUTLIER 161.39 158.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 109.306 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 3.4 p-80 -142.38 -179.85 6.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.598 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 141.78 153.02 5.83 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.514 1.134 . . . . 0.0 110.965 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 24.3 m95 -77.84 130.17 36.32 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.868 HD11 ' CD1' ' A' ' 115' ' ' TRP . 6.4 mt -122.32 -176.52 3.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 0.0 109.315 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 25' ' ' TYR . . . . . 0.77 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 16.3 m-85 -124.96 95.3 4.45 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 1.128 . . . . 0.0 110.998 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -82.61 155.41 24.45 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.504 1.127 . . . . 0.0 109.31 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 27' ' ' GLY . . . . . 0.573 ' HA3' ' CD1' ' A' ' 40' ' ' PHE . . . -176.25 -171.66 40.22 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.518 1.136 . . . . 0.0 111.031 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 6.4 p-10 -121.72 154.05 37.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 0.768 . . . . 0.0 109.248 -179.943 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.591 ' HG2' HD12 ' A' ' 103' ' ' LEU . 0.0 OUTLIER -97.87 138.62 34.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 110.998 -180.0 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -160.52 157.41 27.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.516 1.135 . . . . 0.0 109.309 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 33.9 p -39.45 -88.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.474 1.109 . . . . 0.0 110.038 179.958 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -49.16 167.62 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.471 1.107 . . . . 0.0 109.281 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 3.3 tp -91.82 -47.2 14.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 18.8 m -56.7 -20.42 21.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.985 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.638 HG22 ' NH1' ' A' ' 38' ' ' ARG . 41.8 t -94.44 -17.4 7.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.326 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.811 HG21 HG22 ' A' ' 87' ' ' VAL . 0.4 OUTLIER -80.21 -18.42 49.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.525 1.141 . . . . 0.0 110.396 179.964 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 37' ' ' MET . . . . . 0.581 ' O ' ' C ' ' A' ' 38' ' ' ARG . 0.1 OUTLIER -98.94 3.31 47.07 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.456 1.098 . . . . 0.0 110.978 179.993 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 38' ' ' ARG . . . . . 0.638 ' NH1' HG22 ' A' ' 35' ' ' VAL . 0.0 OUTLIER -22.42 -55.69 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.514 1.134 . . . . 0.0 110.269 179.964 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 39' ' ' SER . . . . . 0.421 ' N ' ' O ' ' A' ' 37' ' ' MET . 0.1 OUTLIER -135.86 60.93 1.67 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 109.969 -179.951 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.751 ' CZ ' HG11 ' A' ' 87' ' ' VAL . 0.2 OUTLIER -99.26 82.02 2.64 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.499 1.124 . . . . 0.0 110.965 -179.969 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 12.4 mttt -120.06 131.7 55.19 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.447 1.092 . . . . 0.0 109.313 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.491 ' HB2' ' CZ ' ' A' ' 25' ' ' TYR . 49.3 ttp180 -57.43 129.66 42.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.54 1.15 . . . . 0.0 110.28 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -136.12 166.05 24.3 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.482 1.114 . . . . 0.0 110.328 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 44' ' ' PHE . . . . . 0.585 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 4.7 t80 -82.76 143.26 30.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.436 1.085 . . . . 0.0 111.004 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 45' ' ' PHE . . . . . 0.58 ' CD1' ' HB2' ' A' ' 24' ' ' LEU . 21.2 m-85 -132.13 114.55 14.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 110.959 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 3.0 t-160 -115.35 122.19 45.12 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.462 1.102 . . . . 0.0 109.598 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 58.5 tp -85.5 129.03 34.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.321 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 48' ' ' ILE . . . . . 0.445 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.2 OUTLIER -134.99 148.99 28.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 179.978 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 49' ' ' GLN . . . . . 0.527 ' HG3' ' CE1' ' A' ' 55' ' ' TYR . 27.9 tt0 -88.12 136.85 32.78 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.457 1.098 . . . . 0.0 110.321 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.696 HD11 ' ND2' ' A' ' 56' ' ' ASN . 1.6 mm? -53.64 -171.45 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.261 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 51' ' ' GLY . . . . . 0.483 ' C ' ' O ' ' A' ' 50' ' ' LEU . . . -30.67 -50.77 0.21 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.439 1.087 . . . . 0.0 110.979 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 8.2 t0 175.31 66.94 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 0.772 . . . . 0.0 109.343 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 177.7 -95.16 0.1 OUTLIER Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.458 1.099 . . . . 0.0 111.02 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 54' ' ' SER . . . . . 0.543 ' C ' HD23 ' A' ' 50' ' ' LEU . 53.8 m -61.9 173.63 1.02 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.447 0.734 . . . . 0.0 109.998 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 55' ' ' TYR . . . . . 0.81 ' HB2' HG21 ' A' ' 122' ' ' ILE . 2.3 m-85 -121.88 167.29 13.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.097 . . . . 0.0 110.938 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 56' ' ' ASN . . . . . 0.696 ' ND2' HD11 ' A' ' 50' ' ' LEU . 9.3 m-20 -154.62 128.57 8.82 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.538 1.149 . . . . 0.0 109.27 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.552 HD22 HD21 ' A' ' 119' ' ' LEU . 12.0 tp -94.02 113.32 25.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 109.246 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 6.5 m-20 -114.48 141.55 47.55 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.313 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 59' ' ' PHE . . . . . 0.504 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 4.2 p90 -123.64 148.98 45.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 111.035 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 60' ' ' TYR . . . . . 0.623 ' CD1' HG22 ' A' ' 65' ' ' ILE . 13.3 m-85 -125.71 171.35 10.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.983 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.1 -22.37 61.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 109.29 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 2.2 p30 -148.52 -179.85 7.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 109.256 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 63' ' ' GLU . . . . . 0.585 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 3.8 mt-10 -67.7 -33.89 75.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.548 1.155 . . . . 0.0 110.259 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 19.7 mttm -63.22 88.46 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.591 1.182 . . . . 0.0 109.318 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.623 HG22 ' CD1' ' A' ' 60' ' ' TYR . 0.4 OUTLIER -82.74 -140.29 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.478 1.111 . . . . 0.0 109.298 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 66' ' ' SER . . . . . 0.41 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 4.1 t 79.74 -53.78 0.4 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.983 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 16.8 mttt -66.17 -168.03 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.578 1.174 . . . . 0.0 109.292 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -73.04 124.66 90.93 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 110.338 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 154.31 42.53 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.513 1.796 . . . . 0.0 110.999 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 70' ' ' LYS . . . . . 0.48 ' HB2' ' CD2' ' A' ' 59' ' ' PHE . 0.0 OUTLIER -59.28 -33.43 71.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 0.0 109.277 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.504 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -177.7 159.15 24.85 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.458 1.099 . . . . 0.0 110.996 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 5.2 p -125.46 151.34 46.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 0.742 . . . . 0.0 110.048 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.634 HG22 HD12 ' A' ' 75' ' ' LEU . 4.3 mt -112.48 131.16 64.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.259 -179.952 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 13.5 m-85 -86.9 81.17 8.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 111.049 179.965 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 75' ' ' LEU . . . . . 0.634 HD12 HG22 ' A' ' 73' ' ' ILE . 0.3 OUTLIER -53.94 -20.3 5.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 0.0 109.308 -179.977 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 46.7 t0 -71.37 -19.8 62.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 109.29 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 15.3 m -108.67 -29.48 8.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.145 . . . . 0.0 110.004 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 78' ' ' CYS . . . . . 0.843 ' SG ' HD21 ' A' ' 123' ' ' LEU . 53.2 t -43.82 130.15 5.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 108.305 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 3.5 mtp -89.56 -34.76 16.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.99 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 165.52 166.46 24.55 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.571 1.169 . . . . 0.0 111.044 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.664 HG22 ' CD1' ' A' ' 94' ' ' LEU . 17.6 t -98.96 136.97 27.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.511 0.771 . . . . 0.0 109.327 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 0.561 HG22 ' O ' ' A' ' 93' ' ' GLU . 35.0 m -115.0 164.54 11.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.459 1.1 . . . . 0.0 109.317 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 46.5 mt-30 -101.96 128.29 48.44 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.518 1.136 . . . . 0.0 110.34 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 84' ' ' ASN . . . . . 0.55 HD21 HG23 ' A' ' 87' ' ' VAL . 31.2 t30 -127.07 101.42 6.53 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.553 1.158 . . . . 0.0 109.31 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 11.6 t-20 -97.66 19.1 14.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 0.0 109.286 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -85.38 -58.25 2.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.138 . . . . 0.0 109.311 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 87' ' ' VAL . . . . . 0.811 HG22 HG21 ' A' ' 36' ' ' THR . 59.9 t -65.62 -82.83 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 109.265 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 6.3 mpt_? -109.31 152.12 25.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.557 1.161 . . . . 0.0 110.332 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 1.3 mmt85 -50.11 -23.81 2.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 110.321 179.951 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 90' ' ' PHE . . . . . 0.598 ' CZ ' ' OE1' ' A' ' 109' ' ' GLU . 12.0 m-85 -135.47 71.11 1.43 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.98 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -126.49 129.9 49.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.288 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 92' ' ' PHE . . . . . 0.49 ' CD1' ' N ' ' A' ' 92' ' ' PHE . 3.0 p90 -124.57 142.09 51.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.979 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 93' ' ' GLU . . . . . 0.561 ' O ' HG22 ' A' ' 82' ' ' VAL . 1.4 tt0 -99.39 143.73 29.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 0.0 110.296 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.932 HD11 HD13 ' A' ' 119' ' ' LEU . 4.4 mm? -99.51 103.94 15.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.282 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 9.2 mmtt -75.1 103.72 5.39 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.551 1.157 . . . . 0.0 109.287 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 62.6 mmm -94.75 166.39 12.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 110.988 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -96.28 -12.85 23.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.573 1.171 . . . . 0.0 110.258 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -87.35 43.86 1.14 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 0.0 109.298 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 99' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 39.87 65.0 0.78 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.542 1.151 . . . . 0.0 109.298 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 100' ' ' SER . . . . . . . . . . . . . 47.3 m -172.92 166.56 5.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 110.02 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 101' ' ' SER . . . . . 0.425 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 1.4 p -163.37 140.96 7.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.53 1.143 . . . . 0.0 110.019 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 19.6 m-85 -105.0 138.39 41.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 111.005 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 103' ' ' LEU . . . . . 0.595 HD13 ' HE1' ' A' ' 40' ' ' PHE . 0.4 OUTLIER -95.17 98.59 10.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.28 -179.937 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 104' ' ' LEU . . . . . 0.723 HD12 HD21 ' A' ' 94' ' ' LEU . 71.4 mt -98.47 160.04 14.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 105' ' ' ALA . . . . . 0.77 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -162.91 144.79 10.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 109.31 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 106' ' ' ALA . . . . . 0.894 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -111.27 179.04 4.15 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.131 . . . . 0.0 109.344 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 25.0 t0 -83.51 -39.32 20.61 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 109.273 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 4.5 m -124.51 157.73 34.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 109.984 -179.96 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 109' ' ' GLU . . . . . 0.598 ' OE1' ' CZ ' ' A' ' 90' ' ' PHE . 1.0 OUTLIER -48.27 -47.7 36.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 110.312 -179.981 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.674 HG13 ' H ' ' A' ' 111' ' ' GLU . 0.9 OUTLIER -53.47 -67.37 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 109.321 179.96 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 111' ' ' GLU . . . . . 0.894 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 1.3 mt-10 -45.46 -25.31 0.41 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.274 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 112' ' ' MET . . . . . 0.47 ' HB2' ' HB3' ' A' ' 106' ' ' ALA . 2.5 ttp -86.37 -34.66 20.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.439 1.087 . . . . 0.0 110.982 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 113' ' ' GLU . . . . . 0.46 ' N ' ' O ' ' A' ' 110' ' ' VAL . 5.7 pt-20 -79.25 -39.12 33.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 110.318 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -50.43 -52.32 38.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.534 1.146 . . . . 0.0 110.306 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 115' ' ' TRP . . . . . 0.868 ' CD1' HD11 ' A' ' 24' ' ' LEU . 59.5 m95 -62.0 -51.09 69.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.521 1.138 . . . . 0.0 108.045 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 116' ' ' ILE . . . . . 0.45 ' O ' ' ND2' ' A' ' 120' ' ' ASN . 12.4 mt -48.05 -24.04 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.459 1.099 . . . . 0.0 109.316 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 117' ' ' THR . . . . . 0.424 ' O ' ' N ' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -89.32 -43.35 11.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 110.411 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 118' ' ' ILE . . . . . 0.655 ' O ' HD12 ' A' ' 122' ' ' ILE . 0.7 OUTLIER -60.71 -62.48 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.139 . . . . 0.0 109.347 179.977 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.932 HD13 HD11 ' A' ' 94' ' ' LEU . 76.7 mt -50.96 -47.58 61.24 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.446 1.091 . . . . 0.0 109.341 179.947 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 120' ' ' ASN . . . . . 0.45 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 67.9 m-20 -63.5 -33.82 76.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.135 . . . . 0.0 109.278 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 121' ' ' LYS . . . . . 0.597 ' HB3' HD13 ' A' ' 18' ' ' ILE . 0.5 OUTLIER -56.7 -63.31 1.24 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 0.0 109.313 179.987 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 122' ' ' ILE . . . . . 0.81 HG21 ' HB2' ' A' ' 55' ' ' TYR . 5.2 mp -59.56 -36.23 63.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.293 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 123' ' ' LEU . . . . . 0.843 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -62.11 -53.95 48.13 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 179.973 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -67.85 -42.06 81.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 110.245 -179.952 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 125' ' ' LEU . . . . . 0.697 ' CD2' HD11 ' A' ' 18' ' ' ILE . 1.7 mp -65.73 -31.44 72.43 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.477 1.11 . . . . 0.0 109.282 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 126' ' ' ASN . . . . . 0.439 ' N ' ' O ' ' A' ' 122' ' ' ILE . 0.3 OUTLIER -60.49 -34.46 74.09 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 109.262 -179.989 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.0 t80 -68.18 -40.43 82.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.145 . . . . 0.0 111.002 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -79.21 -24.77 42.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 110.276 -179.949 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -70.53 -40.97 73.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.282 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -54.57 -54.22 44.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.312 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 7.3 mmt -62.31 -24.0 67.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 110.996 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 1.2 mm-40 -78.11 -35.92 48.65 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 110.274 -179.943 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 133' ' ' GLU . . . . . 0.438 ' HG2' ' N ' ' A' ' 134' ' ' LYS . 2.3 pt-20 -78.28 -31.26 48.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 110.299 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 134' ' ' LYS . . . . . 0.438 ' N ' ' HG2' ' A' ' 133' ' ' GLU . 23.9 mttt -48.72 -50.17 34.73 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.116 . . . . 0.0 109.283 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 11.6 mmt180 -104.55 57.46 0.7 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.305 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 10.0 t30 -153.17 103.27 2.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.12 . . . . 0.0 109.3 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -144.55 -59.01 0.02 OUTLIER Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.526 1.141 . . . . 0.0 110.965 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 3.9 t70 -45.09 167.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 0.793 . . . . 0.0 109.307 -179.942 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 33.3 t 66.38 121.33 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 1.129 . . . . 0.0 109.978 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 8.2 m80 -156.09 169.87 23.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 109.634 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER 67.18 170.97 0.26 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 110.262 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 40.66 89.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 109.319 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -161.78 165.83 27.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.275 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 32.8 tt0 -75.25 88.59 2.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.142 . . . . 0.0 110.348 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -116.03 -58.52 2.09 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.542 1.151 . . . . 0.0 110.031 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . 150.75 129.03 1.58 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.53 1.144 . . . . 0.0 110.998 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 177.22 8.88 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.492 1.785 . . . . 0.0 110.995 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 22.0 p -121.7 168.96 11.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.46 1.1 . . . . 0.0 109.977 -179.943 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -138.34 112.36 8.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.461 1.101 . . . . 0.0 109.985 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.973 0 O-C-N 124.525 1.14 . . . . 0.0 110.986 179.962 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 N-CA-C 110.993 -0.843 . . . . 0.0 110.993 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 17.6 p -85.43 147.13 26.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 0.764 . . . . 0.0 109.983 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -165.08 91.9 0.55 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.134 . . . . 0.0 109.995 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -87.37 -141.86 7.23 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.495 1.122 . . . . 0.0 110.95 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 7.7 t -138.31 80.39 1.79 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.52 0.777 . . . . 0.0 110.011 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 88.6 p -144.41 164.59 30.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.101 . . . . 0.0 109.984 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -175.3 108.37 0.26 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.462 1.101 . . . . 0.0 110.979 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -153.25 155.31 36.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 0.765 . . . . 0.0 109.253 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -174.18 111.35 0.16 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 0.0 109.323 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 79.7 p -73.53 150.84 41.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.521 1.138 . . . . 0.0 109.991 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 9.0 tp -96.16 142.63 28.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.116 . . . . 0.0 109.294 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 137.65 67.32 0.05 OUTLIER Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.459 1.099 . . . . 0.0 110.991 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 27.3 p -52.39 123.43 10.87 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 0.779 . . . . 0.0 109.99 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 73.5 mt-30 -116.77 171.48 7.86 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.525 1.141 . . . . 0.0 110.301 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -143.69 110.09 5.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.338 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 142.83 91.04 0.14 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.501 1.126 . . . . 0.0 111.013 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -82.89 -125.18 0.94 Allowed Glycine 0 CA--C 1.53 1.03 0 N-CA-C 110.96 -0.856 . . . . 0.0 110.96 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.715 HD11 ' CD2' ' A' ' 125' ' ' LEU . 1.1 mt -114.06 -169.97 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.539 0.788 . . . . 0.0 109.291 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' THR . . . . . 0.643 ' H ' HG22 ' A' ' 18' ' ' ILE . 0.0 OUTLIER 166.66 170.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.423 1.077 . . . . 0.0 110.441 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.587 ' HG2' ' CH2' ' A' ' 115' ' ' TRP . 6.2 tttm 178.3 149.84 0.22 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.336 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 13.7 p-80 -150.36 154.22 37.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 0.0 109.575 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 151.51 161.07 9.85 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.503 1.127 . . . . 0.0 111.014 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 23' ' ' TRP . . . . . 0.45 ' HB3' ' CD ' ' A' ' 42' ' ' ARG . 72.3 m95 -71.57 124.51 24.84 Favored 'General case' 0 C--N 1.324 -0.514 0 N-CA-C 108.019 -1.104 . . . . 0.0 108.019 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.475 HD22 ' CD1' ' A' ' 115' ' ' TRP . 7.6 tp -129.91 154.85 46.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.314 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 25' ' ' TYR . . . . . 0.552 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 49.9 m-85 -104.91 119.37 38.86 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.131 . . . . 0.0 110.984 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 2.0 tttm -119.27 140.45 50.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 109.257 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -135.62 -138.65 3.89 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.425 1.078 . . . . 0.0 110.967 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 6.6 t30 -156.56 112.49 2.98 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.502 0.766 . . . . 0.0 109.279 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.403 ' HA ' ' OG1' ' A' ' 36' ' ' THR . 0.0 OUTLIER -58.74 163.42 3.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 110.972 179.998 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 15.8 t30 177.48 154.66 0.29 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.416 1.073 . . . . 0.0 109.327 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 2.5 m -42.61 -61.36 1.25 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.547 1.154 . . . . 0.0 109.988 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -68.05 119.23 12.33 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 0.0 109.275 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.451 HG23 ' N ' ' A' ' 34' ' ' SER . 0.7 OUTLIER -51.63 -52.15 22.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.268 179.998 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 34' ' ' SER . . . . . 0.451 ' N ' HG23 ' A' ' 33' ' ' ILE . 32.5 t -46.34 -29.51 1.7 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.492 1.12 . . . . 0.0 110.022 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.416 ' O ' ' N ' ' A' ' 38' ' ' ARG . 85.2 t -88.51 -50.61 13.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.3 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.571 ' O ' HD12 ' A' ' 103' ' ' LEU . 0.4 OUTLIER -39.59 -31.56 0.1 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.485 1.116 . . . . 0.0 110.371 -179.999 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 37' ' ' MET . . . . . 0.483 ' HA ' ' CE2' ' A' ' 40' ' ' PHE . 0.6 OUTLIER -78.76 -48.05 15.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.438 1.086 . . . . 0.0 110.986 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 38' ' ' ARG . . . . . 0.416 ' N ' ' O ' ' A' ' 35' ' ' VAL . 3.3 mmm180 51.92 51.54 16.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.105 . . . . 0.0 110.295 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 39' ' ' SER . . . . . 0.407 ' C ' ' O ' ' A' ' 38' ' ' ARG . 3.1 m 38.88 71.98 0.15 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.479 1.112 . . . . 0.0 110.002 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.593 ' CZ ' HD13 ' A' ' 103' ' ' LEU . 64.4 m-85 -39.47 118.53 0.84 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.54 1.15 . . . . 0.0 110.964 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 4.5 mmtt -102.05 122.84 44.87 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.155 . . . . 0.0 109.316 179.95 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.552 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 52.1 ttp180 -77.66 122.81 25.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.152 . . . . 0.0 110.268 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 4.2 mtt85 -135.15 160.06 39.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 110.282 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 44' ' ' PHE . . . . . 0.493 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 38.2 t80 -82.92 99.61 9.88 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 111.01 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 45' ' ' PHE . . . . . 0.567 ' CD2' ' HB3' ' A' ' 59' ' ' PHE . 35.9 m-85 -90.61 106.03 18.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.549 1.155 . . . . 0.0 111.01 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.427 ' CD2' HD12 ' A' ' 65' ' ' ILE . 0.2 OUTLIER -105.82 128.82 53.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.594 -179.974 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 47' ' ' LEU . . . . . 0.607 HD23 ' HA ' ' A' ' 19' ' ' THR . 64.7 tp -88.32 129.42 35.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 109.271 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 48' ' ' ILE . . . . . 0.425 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -133.91 144.86 34.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 109.303 -179.984 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 49' ' ' GLN . . . . . 0.583 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 48.8 tt0 -84.56 134.83 34.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 110.255 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.591 HD23 ' C ' ' A' ' 54' ' ' SER . 1.4 mm? -54.36 -170.96 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.459 1.099 . . . . 0.0 109.276 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 51' ' ' GLY . . . . . 0.488 ' C ' ' O ' ' A' ' 50' ' ' LEU . . . -29.97 -51.18 0.17 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.519 1.137 . . . . 0.0 110.986 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 13.7 t0 175.76 73.7 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 0.734 . . . . 0.0 109.323 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 164.44 -88.58 0.1 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.497 1.123 . . . . 0.0 110.981 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 54' ' ' SER . . . . . 0.591 ' C ' HD23 ' A' ' 50' ' ' LEU . 33.7 p -61.72 165.53 5.07 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.531 0.783 . . . . 0.0 109.967 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 55' ' ' TYR . . . . . 0.614 ' HB2' HG21 ' A' ' 122' ' ' ILE . 2.2 m-85 -119.58 166.22 13.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.12 . . . . 0.0 110.964 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 56' ' ' ASN . . . . . 0.523 ' ND2' HD11 ' A' ' 50' ' ' LEU . 6.1 m-20 -153.21 130.27 11.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 109.28 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.724 HD23 HD12 ' A' ' 73' ' ' ILE . 19.9 tp -92.36 103.15 15.62 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.284 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 1.4 m-20 -105.34 132.43 51.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.29 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 59' ' ' PHE . . . . . 0.567 ' HB3' ' CD2' ' A' ' 45' ' ' PHE . 8.7 p90 -112.7 142.04 45.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.55 1.156 . . . . 0.0 111.002 -180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 60' ' ' TYR . . . . . 0.488 ' CE2' ' HB ' ' A' ' 65' ' ' ILE . 27.6 m-85 -115.18 175.41 5.52 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.12 . . . . 0.0 110.973 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 61' ' ' LYS . . . . . 0.43 ' HG2' ' N ' ' A' ' 62' ' ' ASP . 0.0 OUTLIER -73.92 -28.21 61.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.096 . . . . 0.0 109.275 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 62' ' ' ASP . . . . . 0.43 ' N ' ' HG2' ' A' ' 61' ' ' LYS . 0.0 OUTLIER -145.23 -170.66 3.49 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.116 . . . . 0.0 109.31 179.998 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 63' ' ' GLU . . . . . 0.493 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 27.8 mt-10 -73.12 -36.28 66.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 110.287 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 13.5 mttm -65.76 100.05 0.51 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.277 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.491 ' O ' ' CB ' ' A' ' 66' ' ' SER . 0.5 OUTLIER -88.69 -141.94 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.106 . . . . 0.0 109.282 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 66' ' ' SER . . . . . 0.491 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.3 t 84.62 -48.91 0.1 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 109.982 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 25.1 mttt -67.83 -163.8 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.273 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.401 ' HA ' ' HD3' ' A' ' 69' ' ' PRO . 0.0 OUTLIER -85.01 131.49 48.62 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 110.245 -179.943 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 69' ' ' PRO . . . . . 0.401 ' HD3' ' HA ' ' A' ' 68' ' ' GLU . 18.4 Cg_endo -74.99 160.78 39.78 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.45 1.763 . . . . 0.0 110.968 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -75.05 -23.79 58.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 109.239 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.407 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . 178.68 -152.23 11.17 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.517 1.136 . . . . 0.0 111.003 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 72' ' ' SER . . . . . 0.416 ' HA ' ' O ' ' A' ' 57' ' ' LEU . 24.5 t -177.15 157.01 1.32 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 0.781 . . . . 0.0 110.0 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.871 HG22 HD23 ' A' ' 75' ' ' LEU . 11.6 mt -110.43 114.95 48.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.52 1.137 . . . . 0.0 109.288 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -70.11 76.16 0.5 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 110.989 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 75' ' ' LEU . . . . . 0.871 HD23 HG22 ' A' ' 73' ' ' ILE . 7.9 mt -51.05 -24.71 4.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 109.299 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 43.5 t0 -61.2 -21.0 63.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.125 . . . . 0.0 109.283 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 4.0 m -109.24 -28.51 8.97 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 109.993 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 78' ' ' CYS . . . . . 0.832 ' SG ' HD21 ' A' ' 123' ' ' LEU . 48.6 t -46.35 123.92 5.26 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.509 1.131 . . . . 0.0 108.315 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 2.5 mtp -82.36 -36.0 27.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.554 1.159 . . . . 0.0 111.029 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 80' ' ' GLY . . . . . 0.455 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 167.1 171.6 33.37 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.519 1.137 . . . . 0.0 110.974 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.845 HG22 HD12 ' A' ' 94' ' ' LEU . 63.0 t -104.74 134.78 45.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.451 0.736 . . . . 0.0 109.282 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 0.586 HG22 ' O ' ' A' ' 93' ' ' GLU . 16.9 m -106.73 171.91 1.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 109.27 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 28.0 mt-30 -108.49 115.87 30.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 110.261 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 84' ' ' ASN . . . . . 0.405 ' O ' ' O ' ' A' ' 91' ' ' ALA . 1.6 t-20 -119.15 83.67 2.07 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.146 . . . . 0.0 109.306 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 28.8 t-20 -91.59 35.67 0.95 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 26.5 mmtm -100.68 -67.79 0.84 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 0.0 109.242 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 87' ' ' VAL . . . . . 0.589 HG23 ' H ' ' A' ' 88' ' ' ARG . 20.6 m -54.85 -59.41 2.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.285 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 88' ' ' ARG . . . . . 0.589 ' H ' HG23 ' A' ' 87' ' ' VAL . 3.4 mtt-85 -124.65 154.98 39.92 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.54 1.15 . . . . 0.0 110.322 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 5.4 mpt_? -55.99 -28.13 55.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 110.27 -179.948 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 90' ' ' PHE . . . . . 0.457 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 8.6 m-85 -134.51 70.73 1.44 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.55 1.156 . . . . 0.0 110.953 -179.943 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 91' ' ' ALA . . . . . 0.43 ' HB2' ' HB2' ' A' ' 88' ' ' ARG . . . -125.73 131.5 52.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.318 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 92' ' ' PHE . . . . . 0.574 ' CD1' ' N ' ' A' ' 92' ' ' PHE . 0.9 OUTLIER -126.8 141.93 51.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 111.046 179.962 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 93' ' ' GLU . . . . . 0.586 ' O ' HG22 ' A' ' 82' ' ' VAL . 4.2 tt0 -99.95 145.22 28.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 110.304 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.845 HD12 HG22 ' A' ' 81' ' ' VAL . 2.5 mm? -101.2 112.81 25.4 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 109.316 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 20.6 mmtt -84.12 113.37 21.0 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.547 1.154 . . . . 0.0 109.268 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 1.7 mtp -99.28 175.05 6.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 110.974 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -105.87 -13.87 15.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 110.313 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -88.63 40.91 0.99 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.327 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 99' ' ' LYS . . . . . 0.504 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.1 OUTLIER 47.29 85.96 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.135 . . . . 0.0 109.291 179.966 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 100' ' ' SER . . . . . 0.504 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 1.7 m 159.29 171.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.97 -179.956 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 101' ' ' SER . . . . . 0.455 ' CB ' ' O ' ' A' ' 94' ' ' LEU . 1.5 p -165.11 145.49 7.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.445 1.091 . . . . 0.0 110.007 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 102' ' ' TYR . . . . . 0.548 ' HB2' HD23 ' A' ' 94' ' ' LEU . 32.2 m-85 -101.14 150.37 23.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 111.044 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 103' ' ' LEU . . . . . 0.593 HD13 ' CZ ' ' A' ' 40' ' ' PHE . 0.4 OUTLIER -107.36 97.72 7.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.133 . . . . 0.0 109.302 -179.991 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 104' ' ' LEU . . . . . 0.718 HD22 HD21 ' A' ' 94' ' ' LEU . 5.0 mp -93.28 157.98 15.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.471 1.107 . . . . 0.0 109.343 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -162.27 147.36 12.6 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 106' ' ' ALA . . . . . 0.727 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -122.17 178.84 4.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.471 1.107 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 22.6 m-20 -88.44 -31.06 18.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.285 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 56.9 m -127.64 159.42 34.75 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 109.98 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 109' ' ' GLU . . . . . 0.444 ' O ' ' N ' ' A' ' 113' ' ' GLU . 8.5 pt-20 -53.95 -44.36 70.65 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.11 . . . . 0.0 110.267 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.694 HG13 ' H ' ' A' ' 111' ' ' GLU . 3.2 p -53.51 -62.74 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 111' ' ' GLU . . . . . 0.727 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 4.9 mt-10 -53.24 -19.54 3.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 110.327 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 112' ' ' MET . . . . . 0.629 ' O ' HD12 ' A' ' 116' ' ' ILE . 2.8 ttp -90.77 -31.39 16.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.437 1.086 . . . . 0.0 110.963 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 113' ' ' GLU . . . . . 0.444 ' N ' ' O ' ' A' ' 109' ' ' GLU . 8.6 pt-20 -86.21 -37.52 18.57 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.154 . . . . 0.0 110.31 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 2.3 mt-10 -47.0 -69.17 0.14 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.265 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 115' ' ' TRP . . . . . 0.587 ' CH2' ' HG2' ' A' ' 20' ' ' LYS . 95.7 m95 -51.3 -51.98 49.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 108.053 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 116' ' ' ILE . . . . . 0.629 HD12 ' O ' ' A' ' 112' ' ' MET . 11.8 mt -43.65 -33.06 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 109.33 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 117' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -88.11 -39.69 14.37 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 110.44 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 118' ' ' ILE . . . . . 0.571 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -63.73 -59.63 3.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.144 . . . . 0.0 109.271 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.673 HD21 HD22 ' A' ' 57' ' ' LEU . 67.2 mt -54.29 -48.86 70.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 1.101 . . . . 0.0 109.301 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 120' ' ' ASN . . . . . 0.441 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 76.9 m-20 -61.64 -31.29 71.38 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 0.0 109.303 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -61.62 -61.63 2.38 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.489 1.118 . . . . 0.0 109.3 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 122' ' ' ILE . . . . . 0.614 HG21 ' HB2' ' A' ' 55' ' ' TYR . 4.4 mp -60.91 -26.14 37.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 0.0 109.277 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 123' ' ' LEU . . . . . 0.832 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -73.83 -53.13 10.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.315 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -68.39 -38.05 80.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 110.364 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 125' ' ' LEU . . . . . 0.715 ' CD2' HD11 ' A' ' 18' ' ' ILE . 0.6 OUTLIER -69.82 -30.74 68.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 179.971 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -61.92 -32.76 73.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.311 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.5 t80 -68.72 -40.06 80.13 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.463 1.102 . . . . 0.0 110.987 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 4.8 mt-10 -79.83 -26.11 40.58 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 110.311 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -69.53 -23.77 63.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -77.4 -47.87 18.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 0.0 109.278 -179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 17.8 mmt -65.73 -28.68 69.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 110.996 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 132' ' ' GLN . . . . . 0.483 ' CG ' ' N ' ' A' ' 133' ' ' GLU . 0.9 OUTLIER -74.63 -46.17 40.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.446 1.091 . . . . 0.0 110.31 179.986 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 133' ' ' GLU . . . . . 0.483 ' N ' ' CG ' ' A' ' 132' ' ' GLN . 3.3 pt-20 -66.5 -32.62 74.1 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 110.288 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 134' ' ' LYS . . . . . 0.434 ' N ' ' HG2' ' A' ' 133' ' ' GLU . 4.3 tttm -40.19 -49.94 2.67 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.467 1.104 . . . . 0.0 109.307 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -97.67 49.44 1.03 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 110.306 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -167.07 96.68 0.51 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.113 . . . . 0.0 109.279 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -153.25 -89.62 0.07 OUTLIER Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.472 1.107 . . . . 0.0 111.005 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -54.03 150.39 8.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.554 0.796 . . . . 0.0 109.315 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 56.7 m -48.22 117.73 2.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.537 1.148 . . . . 0.0 110.0 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -106.32 173.4 6.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 109.568 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -80.13 94.65 6.04 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 110.335 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -167.6 162.49 14.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.311 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -57.87 -172.92 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 0.0 109.292 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 144' ' ' GLU . . . . . 0.452 ' CG ' ' N ' ' A' ' 145' ' ' SER . 4.1 pm0 -68.88 -136.52 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 110.322 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 145' ' ' SER . . . . . 0.452 ' N ' ' CG ' ' A' ' 144' ' ' GLU . 0.1 OUTLIER -156.8 157.7 35.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 109.946 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -48.52 155.48 1.46 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.509 1.131 . . . . 0.0 111.023 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 163.2 35.75 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.469 1.773 . . . . 0.0 110.973 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 63.2 p -163.63 163.48 24.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 110.012 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 62.7 p -149.82 157.83 43.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.025 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.039 0 O-C-N 124.553 1.158 . . . . 0.0 110.973 -179.968 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.967 0 N-CA-C 110.983 -0.847 . . . . 0.0 110.983 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -71.96 97.0 1.78 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.515 0.774 . . . . 0.0 109.971 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 32.3 t -140.09 -58.55 0.55 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.974 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -64.07 -150.09 0.05 OUTLIER Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.479 1.112 . . . . 0.0 111.027 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 11.1 m 62.24 161.88 0.08 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 0.766 . . . . 0.0 110.003 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 32.2 t -86.2 126.25 34.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 109.979 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -150.5 142.63 9.79 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.464 1.103 . . . . 0.0 111.018 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -149.96 58.9 0.98 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.543 0.79 . . . . 0.0 109.333 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.48 ' O ' HD13 ' A' ' 11' ' ' LEU . . . -75.03 179.7 4.83 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.513 1.133 . . . . 0.0 109.317 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.6 m -94.09 105.29 17.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 110.009 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.711 HD13 ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -109.7 179.9 4.0 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.281 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 140.81 -110.39 0.66 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.469 1.106 . . . . 0.0 110.965 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 12.5 m 60.77 85.6 0.11 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.451 0.736 . . . . 0.0 109.997 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 176.73 160.29 0.37 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.486 1.116 . . . . 0.0 110.317 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 2.9 ttmt 54.29 173.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 109.321 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 124.7 -77.86 0.37 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.515 1.134 . . . . 0.0 110.964 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 58.2 59.31 11.05 Favored Glycine 0 CA--C 1.53 1.011 0 N-CA-C 111.004 -0.838 . . . . 0.0 111.004 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.757 HD11 ' CD2' ' A' ' 125' ' ' LEU . 2.4 mt -116.9 179.33 1.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.471 0.747 . . . . 0.0 109.329 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' THR . . . . . 0.678 ' H ' HG22 ' A' ' 18' ' ' ILE . 0.0 OUTLIER 168.64 171.82 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 110.397 179.984 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.562 ' HG2' ' CH2' ' A' ' 115' ' ' TRP . 0.0 OUTLIER 162.75 158.23 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 0.0 109.302 179.96 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 21' ' ' HIS . . . . . 0.423 ' N ' ' HG3' ' A' ' 20' ' ' LYS . 10.8 p-80 -139.96 173.02 11.94 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.562 1.164 . . . . 0.0 109.605 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 148.37 164.92 11.71 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.517 1.136 . . . . 0.0 111.014 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 48.0 m95 -96.01 118.99 33.7 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.97 HD11 ' CD1' ' A' ' 115' ' ' TRP . 7.2 mt -111.08 -176.53 2.98 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.52 1.138 . . . . 0.0 109.325 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 25' ' ' TYR . . . . . 0.759 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 25.5 m-85 -124.66 90.68 3.29 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.418 1.074 . . . . 0.0 110.971 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 4.7 tttm -75.45 156.13 35.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 109.297 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -171.39 167.84 40.95 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.52 1.137 . . . . 0.0 110.992 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 36.4 p-10 -117.03 120.43 38.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.532 0.784 . . . . 0.0 109.351 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.542 ' CE ' HD13 ' A' ' 103' ' ' LEU . 0.0 OUTLIER -74.27 136.98 42.66 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 110.993 -179.979 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 30' ' ' ASN . . . . . 0.748 ' ND2' HG12 ' A' ' 35' ' ' VAL . 4.5 p30 -154.96 163.18 40.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 3.3 p -44.68 -73.79 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.995 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -54.82 120.65 7.13 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.482 1.114 . . . . 0.0 109.316 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -65.52 -30.77 51.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.484 1.115 . . . . 0.0 109.297 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 11.9 t -63.28 -21.92 66.55 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 110.002 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.748 HG12 ' ND2' ' A' ' 30' ' ' ASN . 17.6 t -94.22 -31.55 4.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.535 1.147 . . . . 0.0 109.277 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.481 ' N ' ' OD1' ' A' ' 30' ' ' ASN . 0.4 OUTLIER -61.65 -13.61 23.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 110.362 179.997 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 1.6 mtt -97.33 -54.26 3.21 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 111.007 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 38' ' ' ARG . . . . . 0.422 ' NE ' ' HA ' ' A' ' 38' ' ' ARG . 4.1 mmp_? 39.41 56.14 2.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 110.264 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 39' ' ' SER . . . . . 0.425 ' O ' ' C ' ' A' ' 40' ' ' PHE . 48.9 m 50.23 67.51 0.9 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 109.994 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.563 ' CZ ' HG11 ' A' ' 87' ' ' VAL . 0.2 OUTLIER -36.14 100.06 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.47 1.106 . . . . 0.0 110.992 179.98 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.95 161.15 14.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.448 1.093 . . . . 0.0 109.317 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.552 ' HB3' ' CE1' ' A' ' 25' ' ' TYR . 0.0 OUTLIER -115.0 153.09 31.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 0.0 110.321 179.969 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -148.49 159.01 44.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 110.323 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 44' ' ' PHE . . . . . 0.598 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 8.7 t80 -83.12 102.79 12.07 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 110.969 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 45' ' ' PHE . . . . . 1.054 ' CD2' HD11 ' A' ' 57' ' ' LEU . 4.4 m-85 -81.8 102.45 10.81 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 111.003 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.486 ' ND1' HD12 ' A' ' 65' ' ' ILE . 3.9 t-160 -108.52 122.41 46.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 109.575 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 47' ' ' LEU . . . . . 0.563 HD21 HD11 ' A' ' 122' ' ' ILE . 63.4 tp -90.03 128.97 36.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.14 . . . . 0.0 109.258 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 48' ' ' ILE . . . . . 0.448 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.3 OUTLIER -134.12 148.45 30.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.533 1.146 . . . . 0.0 109.315 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 49' ' ' GLN . . . . . 0.57 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 46.8 tt0 -89.18 135.93 33.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.507 1.129 . . . . 0.0 110.316 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.58 HD23 ' C ' ' A' ' 54' ' ' SER . 1.6 mm? -56.23 -170.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.305 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 51' ' ' GLY . . . . . 0.513 ' C ' ' O ' ' A' ' 50' ' ' LEU . . . -28.28 -54.75 0.13 Allowed Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.479 1.112 . . . . 0.0 111.023 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 11.5 t0 177.83 69.65 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.578 0.811 . . . . 0.0 109.307 179.939 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 169.1 -85.88 0.09 OUTLIER Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.494 1.121 . . . . 0.0 111.052 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 54' ' ' SER . . . . . 0.58 ' C ' HD23 ' A' ' 50' ' ' LEU . 33.6 p -61.79 164.01 6.77 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 0.75 . . . . 0.0 110.007 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 55' ' ' TYR . . . . . 0.57 ' CE1' ' HB2' ' A' ' 49' ' ' GLN . 2.1 m-85 -121.02 172.03 8.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.45 1.094 . . . . 0.0 111.018 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 56' ' ' ASN . . . . . 0.764 ' HA ' HD22 ' A' ' 75' ' ' LEU . 26.7 m-20 -166.52 126.75 1.62 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 109.27 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 1.054 HD11 ' CD2' ' A' ' 45' ' ' PHE . 2.0 tm? -91.26 105.11 17.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 1.103 . . . . 0.0 109.336 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 58' ' ' ASN . . . . . 0.412 ' OD1' ' N ' ' A' ' 58' ' ' ASN . 0.7 OUTLIER -100.3 128.49 46.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 109.262 -179.968 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 59' ' ' PHE . . . . . 0.568 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 38.4 p90 -108.36 128.06 54.42 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 110.958 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 60' ' ' TYR . . . . . 0.439 ' CD1' HG22 ' A' ' 65' ' ' ILE . 29.4 m-85 -106.21 162.94 13.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 110.981 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 61' ' ' LYS . . . . . 0.411 ' HG2' ' N ' ' A' ' 62' ' ' ASP . 0.0 OUTLIER -61.0 -26.45 67.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.265 -179.988 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 62' ' ' ASP . . . . . 0.411 ' N ' ' HG2' ' A' ' 61' ' ' LYS . 6.2 m-20 -145.56 -163.62 1.76 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.259 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 63' ' ' GLU . . . . . 0.781 ' O ' HG23 ' A' ' 65' ' ' ILE . 2.6 mt-10 -77.56 -52.87 8.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 110.311 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 6.0 mtpt -47.58 100.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.781 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.5 OUTLIER -91.39 -142.19 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 109.301 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 66' ' ' SER . . . . . 0.452 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 3.0 t 82.21 -51.56 0.22 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.12 . . . . 0.0 109.966 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 12.0 mttm -67.8 -167.13 0.07 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.294 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 33.6 mt-10 -76.82 124.24 87.57 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 110.294 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 140.8 25.68 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.473 1.775 . . . . 0.0 110.981 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 70' ' ' LYS . . . . . 0.499 ' HB2' ' CE1' ' A' ' 59' ' ' PHE . 0.0 OUTLIER -48.16 -33.03 7.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 109.338 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.568 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -174.46 -169.59 36.69 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.516 1.135 . . . . 0.0 111.018 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 7.2 t -159.27 161.95 36.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 0.753 . . . . 0.0 110.005 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.824 HG22 ' CD1' ' A' ' 75' ' ' LEU . 7.0 mt -117.21 116.22 51.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.546 1.154 . . . . 0.0 109.33 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 23.6 m-85 -77.85 80.34 4.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 111.023 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 75' ' ' LEU . . . . . 0.824 ' CD1' HG22 ' A' ' 73' ' ' ILE . 0.1 OUTLIER -51.31 -21.61 2.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.296 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 10.6 t70 -62.47 -25.52 68.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.48 1.112 . . . . 0.0 109.268 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 77' ' ' SER . . . . . 0.417 ' O ' ' C ' ' A' ' 78' ' ' CYS . 0.9 OUTLIER -107.24 -33.8 7.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.586 1.178 . . . . 0.0 109.972 -179.985 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 78' ' ' CYS . . . . . 0.903 ' SG ' HD21 ' A' ' 123' ' ' LEU . 24.5 t -40.23 126.07 2.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 108.279 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -84.06 -37.74 21.71 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 111.028 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 80' ' ' GLY . . . . . 0.469 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 167.82 171.01 33.3 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.516 1.135 . . . . 0.0 110.964 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.876 HG22 HD13 ' A' ' 94' ' ' LEU . 45.6 t -104.22 124.15 58.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.484 0.755 . . . . 0.0 109.263 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 0.598 HG22 ' O ' ' A' ' 93' ' ' GLU . 29.7 m -100.14 168.39 1.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.137 . . . . 0.0 109.294 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 23.7 mt-30 -101.64 145.26 29.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 110.339 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 84' ' ' ASN . . . . . 0.476 ' CB ' ' O ' ' A' ' 91' ' ' ALA . 2.1 t-20 -122.34 178.13 5.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 109.336 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 85' ' ' ASN . . . . . 0.421 ' CG ' ' O ' ' A' ' 84' ' ' ASN . 8.6 m120 -174.84 -38.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.312 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 5.1 mmtm -49.16 -54.95 13.99 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 0.0 109.314 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 87' ' ' VAL . . . . . 0.563 HG11 ' CZ ' ' A' ' 40' ' ' PHE . 44.8 t -69.65 -71.84 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.301 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -128.24 155.99 43.67 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.563 1.165 . . . . 0.0 110.256 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -55.96 -57.58 11.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.557 1.161 . . . . 0.0 110.24 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 90' ' ' PHE . . . . . 0.44 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 10.2 m-85 -101.52 81.12 2.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 111.037 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 91' ' ' ALA . . . . . 0.476 ' O ' ' CB ' ' A' ' 84' ' ' ASN . . . -143.84 139.72 29.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.438 1.086 . . . . 0.0 109.321 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 92' ' ' PHE . . . . . 0.595 ' CD1' ' N ' ' A' ' 92' ' ' PHE . 0.5 OUTLIER -133.18 143.01 48.92 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.508 1.13 . . . . 0.0 111.005 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 93' ' ' GLU . . . . . 0.598 ' O ' HG22 ' A' ' 82' ' ' VAL . 2.0 tt0 -99.96 142.43 31.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 110.337 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.876 HD13 HG22 ' A' ' 81' ' ' VAL . 1.1 mm? -98.42 105.46 17.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 109.282 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 12.0 mmtt -75.94 100.04 4.73 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.526 1.141 . . . . 0.0 109.334 179.941 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 69.9 mmm -88.69 166.43 14.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.113 . . . . 0.0 110.982 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 97' ' ' GLN . . . . . 0.405 ' O ' ' HG3' ' A' ' 97' ' ' GLN . 0.1 OUTLIER -102.29 -16.66 16.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.452 1.095 . . . . 0.0 110.28 -179.986 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 51.8 m-20 -85.96 44.51 1.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 109.308 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 99' ' ' LYS . . . . . 0.505 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.1 OUTLIER 45.1 87.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.294 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 100' ' ' SER . . . . . 0.505 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 0.3 OUTLIER 158.72 170.73 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.538 1.149 . . . . 0.0 110.008 179.954 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 101' ' ' SER . . . . . 0.447 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.3 OUTLIER -163.31 134.54 4.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.946 -179.999 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 102' ' ' TYR . . . . . 0.509 ' CD2' HG12 ' A' ' 73' ' ' ILE . 26.3 m-85 -94.72 141.83 28.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 0.0 111.043 179.959 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 103' ' ' LEU . . . . . 0.542 HD13 ' CE ' ' A' ' 29' ' ' MET . 25.6 tp -101.7 96.61 7.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 1.155 . . . . 0.0 109.311 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 104' ' ' LEU . . . . . 0.642 HD22 ' CZ ' ' A' ' 45' ' ' PHE . 16.3 mt -90.97 153.96 19.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 109.301 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 105' ' ' ALA . . . . . 0.759 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -163.57 129.64 3.17 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 109.332 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 106' ' ' ALA . . . . . 0.838 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -101.62 175.26 5.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 109.264 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -83.06 -36.24 25.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 0.0 109.319 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -121.75 162.95 19.91 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 0.0 109.991 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 109' ' ' GLU . . . . . 0.417 ' HA ' ' HE2' ' A' ' 112' ' ' MET . 0.0 OUTLIER -55.57 -41.04 72.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 110.272 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.593 HG13 ' H ' ' A' ' 111' ' ' GLU . 0.2 OUTLIER -59.47 -70.03 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 -179.999 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 111' ' ' GLU . . . . . 0.838 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 2.6 mt-10 -41.65 -28.05 0.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 110.29 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 112' ' ' MET . . . . . 0.44 ' SD ' ' HA ' ' A' ' 90' ' ' PHE . 3.3 ttp -80.18 -40.29 27.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.143 . . . . 0.0 111.013 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 113' ' ' GLU . . . . . 0.512 ' N ' ' O ' ' A' ' 110' ' ' VAL . 11.6 pt-20 -75.81 -37.89 58.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.141 . . . . 0.0 110.314 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 114' ' ' GLU . . . . . 0.414 ' CB ' ' HE2' ' A' ' 20' ' ' LYS . 2.7 mt-10 -49.61 -63.78 1.01 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.436 1.085 . . . . 0.0 110.321 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 115' ' ' TRP . . . . . 0.97 ' CD1' HD11 ' A' ' 24' ' ' LEU . 84.0 m95 -55.66 -51.75 66.17 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 116' ' ' ILE . . . . . 0.473 HD11 ' HB3' ' A' ' 92' ' ' PHE . 20.3 mt -45.48 -25.85 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 117' ' ' THR . . . . . 0.428 ' O ' ' N ' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -90.9 -40.62 11.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 110.344 -179.966 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 118' ' ' ILE . . . . . 0.644 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -62.61 -62.44 1.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.119 . . . . 0.0 109.315 180.0 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.782 ' O ' HD22 ' A' ' 123' ' ' LEU . 78.5 mt -53.27 -38.74 63.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.309 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 120' ' ' ASN . . . . . 0.463 ' HB2' ' O ' ' A' ' 116' ' ' ILE . 33.6 m-20 -70.58 -34.31 72.04 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.459 1.1 . . . . 0.0 109.314 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 121' ' ' LYS . . . . . 0.558 ' HB3' HD13 ' A' ' 18' ' ' ILE . 0.3 OUTLIER -57.51 -64.36 0.92 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.267 -179.965 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 122' ' ' ILE . . . . . 0.588 HD12 ' O ' ' A' ' 118' ' ' ILE . 4.8 mp -58.08 -26.24 28.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.135 . . . . 0.0 109.307 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 123' ' ' LEU . . . . . 0.903 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.2 OUTLIER -72.74 -56.79 4.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.28 -179.98 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 10.3 mm-40 -65.91 -39.98 91.05 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 110.281 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 125' ' ' LEU . . . . . 0.757 ' CD2' HD11 ' A' ' 18' ' ' ILE . 1.0 OUTLIER -66.54 -30.02 70.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 179.989 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -63.49 -35.21 79.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 3.9 t80 -68.78 -47.32 66.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 110.967 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 7.5 mt-10 -67.93 -24.01 65.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.104 . . . . 0.0 110.31 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -69.63 -29.57 67.09 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 109.3 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -71.02 -48.86 50.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.322 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 23.8 mmt -66.67 -24.57 66.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 110.994 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -76.82 -38.21 54.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 110.324 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 133' ' ' GLU . . . . . 0.542 ' HG2' ' CD2' ' A' ' 140' ' ' HIS . 0.0 OUTLIER -78.76 -42.45 28.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 110.305 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 26.2 tttt -46.87 -47.06 21.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.134 . . . . 0.0 109.311 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.43 50.98 1.68 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 0.0 110.286 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -156.66 91.35 1.22 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 109.285 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -81.56 -56.91 2.85 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.442 1.088 . . . . 0.0 111.056 179.949 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 37.8 m-20 -41.57 107.34 0.07 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.539 0.788 . . . . 0.0 109.297 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 139' ' ' SER . . . . . 0.435 ' O ' ' CG ' ' A' ' 140' ' ' HIS . 1.1 t 48.21 96.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.968 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 140' ' ' HIS . . . . . 0.542 ' CD2' ' HG2' ' A' ' 133' ' ' GLU . 2.0 m80 -176.02 131.37 0.24 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.507 1.129 . . . . 0.0 109.628 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER 178.37 141.45 0.1 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 110.336 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 13.0 t70 -125.91 -56.07 1.47 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.466 1.104 . . . . 0.0 109.334 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER 174.0 167.91 0.21 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.342 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -158.95 102.95 1.66 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 110.302 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 45.1 p -110.89 -58.64 2.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 109.992 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . 153.79 163.93 12.27 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.462 1.101 . . . . 0.0 111.023 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -179.18 4.74 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.542 1.812 . . . . 0.0 111.029 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 77.9 p -157.48 114.68 3.02 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.542 1.151 . . . . 0.0 110.03 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 2.2 t -160.66 162.09 32.57 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.97 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.978 0 O-C-N 124.532 1.145 . . . . 0.0 111.018 -179.974 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.948 0 N-CA-C 111.029 -0.828 . . . . 0.0 111.029 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 177.35 131.7 0.06 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.488 0.758 . . . . 0.0 110.011 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 t -163.91 148.76 10.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.993 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 84.38 132.22 2.32 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.448 1.092 . . . . 0.0 111.004 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 88.5 p -170.7 104.85 0.26 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.538 0.787 . . . . 0.0 110.041 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -158.71 104.34 1.77 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 110.006 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 157.06 -137.29 5.33 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.484 1.115 . . . . 0.0 110.984 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.478 ' HB3' ' HA ' ' A' ' 140' ' ' HIS . . . -68.62 -159.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 0.749 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.487 ' CB ' ' O ' ' A' ' 133' ' ' GLU . . . -92.03 168.77 11.16 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 109.265 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' SER . . . . . 0.421 ' CB ' ' O ' ' A' ' 9' ' ' ALA . 2.7 t 165.15 154.2 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.995 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 62.34 122.47 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.55 1.156 . . . . 0.0 109.271 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -149.44 177.85 27.34 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.482 1.114 . . . . 0.0 110.972 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 3.0 t -165.51 168.69 16.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 0.768 . . . . 0.0 110.015 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 14.7 pt20 -178.05 167.89 2.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 110.325 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 9.7 mttm -110.4 154.96 22.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.443 1.089 . . . . 0.0 109.285 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 68.22 118.4 0.02 OUTLIER Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.498 1.124 . . . . 0.0 111.026 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -136.55 -171.69 12.33 Favored Glycine 0 CA--C 1.53 0.981 0 N-CA-C 111.059 -0.816 . . . . 0.0 111.059 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.568 HG22 ' H ' ' A' ' 19' ' ' THR . 11.5 mt -112.77 171.98 3.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.513 0.772 . . . . 0.0 109.311 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' THR . . . . . 0.894 ' HA ' HD12 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 170.46 173.33 0.06 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 110.383 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.471 ' N ' ' OG1' ' A' ' 19' ' ' THR . 0.5 OUTLIER -179.29 172.25 1.23 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 109.336 179.985 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 5.5 p-80 -154.04 179.52 8.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.574 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 131.73 168.6 12.16 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.548 1.155 . . . . 0.0 111.041 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' TRP . . . . . 0.483 ' CZ2' ' HG3' ' A' ' 63' ' ' GLU . 77.7 m95 -82.37 151.16 26.77 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.001 -1.111 . . . . 0.0 108.001 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.773 HD11 ' CD1' ' A' ' 115' ' ' TRP . 6.9 mt -144.94 -176.97 5.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.286 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 25' ' ' TYR . . . . . 0.732 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 11.4 m-85 -128.76 88.34 2.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 110.982 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.508 ' HA ' HD23 ' A' ' 104' ' ' LEU . 0.6 OUTLIER -74.82 155.04 37.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 0.0 109.321 179.97 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -162.01 -125.62 0.78 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.533 1.146 . . . . 0.0 111.001 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 28' ' ' ASN . . . . . 0.416 ' O ' ' CG ' ' A' ' 28' ' ' ASN . 6.8 p30 175.87 104.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.436 0.727 . . . . 0.0 109.337 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.407 ' HE3' HD11 ' A' ' 103' ' ' LEU . 0.3 OUTLIER -68.96 119.71 13.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 110.991 -179.982 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 30' ' ' ASN . . . . . 0.627 ' HB2' HG22 ' A' ' 35' ' ' VAL . 1.1 m-20 -125.97 171.78 10.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.319 179.94 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -41.83 -83.58 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 109.978 -179.945 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.677 ' HB3' HG12 ' A' ' 35' ' ' VAL . . . -48.09 172.89 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.511 1.132 . . . . 0.0 109.27 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 2.4 tp -93.44 -45.29 13.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.299 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -58.05 -17.33 17.06 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 110.026 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.677 HG12 ' HB3' ' A' ' 32' ' ' ALA . 7.3 p -95.1 -28.92 4.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.437 1.085 . . . . 0.0 109.281 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.609 ' CG2' ' CG1' ' A' ' 87' ' ' VAL . 0.4 OUTLIER -64.53 -32.36 73.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 0.0 110.369 -179.993 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 37' ' ' MET . . . . . 0.688 ' HG2' HG12 ' A' ' 87' ' ' VAL . 1.6 mtt -85.88 -52.73 5.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 110.986 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 38' ' ' ARG . . . . . 0.471 ' CZ ' ' HB3' ' A' ' 38' ' ' ARG . 5.3 mmm180 48.36 52.86 12.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.09 . . . . 0.0 110.29 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 7.0 m 54.34 65.88 1.39 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 109.986 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.706 ' CE1' HD13 ' A' ' 103' ' ' LEU . 0.4 OUTLIER -38.26 99.2 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 111.002 179.965 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.417 ' O ' ' HA ' ' A' ' 25' ' ' TYR . 0.4 OUTLIER -92.49 156.64 17.03 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.515 1.134 . . . . 0.0 109.305 179.972 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 1.2 ttt180 -103.99 139.17 39.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 110.317 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 6.1 mtt-85 -149.53 155.23 40.01 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.555 1.159 . . . . 0.0 110.301 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 44' ' ' PHE . . . . . 0.515 ' CG ' ' HA ' ' A' ' 63' ' ' GLU . 35.0 t80 -75.43 141.88 43.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 111.022 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 45' ' ' PHE . . . . . 0.765 ' HD2' HD21 ' A' ' 57' ' ' LEU . 6.9 m-85 -126.98 117.66 22.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.98 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.601 ' ND1' HD12 ' A' ' 65' ' ' ILE . 1.9 t-160 -124.29 115.84 21.68 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 109.616 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 47' ' ' LEU . . . . . 0.894 HD12 ' HA ' ' A' ' 19' ' ' THR . 1.2 tm? -82.94 130.5 35.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.092 . . . . 0.0 109.247 -179.953 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 48' ' ' ILE . . . . . 0.446 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -131.49 146.38 33.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.277 179.978 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 49' ' ' GLN . . . . . 0.575 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 47.3 tt0 -83.5 135.79 34.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 110.305 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.609 HD11 ' ND2' ' A' ' 56' ' ' ASN . 1.9 mm? -54.25 -170.5 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 51' ' ' GLY . . . . . 0.464 ' C ' ' O ' ' A' ' 50' ' ' LEU . . . -32.13 -51.21 0.37 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.486 1.116 . . . . 0.0 110.962 -179.949 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 3.6 t0 175.75 74.71 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 0.78 . . . . 0.0 109.318 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 166.86 -89.89 0.1 OUTLIER Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.485 1.116 . . . . 0.0 111.028 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 54' ' ' SER . . . . . 0.493 ' C ' HD23 ' A' ' 50' ' ' LEU . 73.4 m -61.81 -179.66 0.21 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 0.78 . . . . 0.0 110.0 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 55' ' ' TYR . . . . . 0.723 ' CD1' HD11 ' A' ' 47' ' ' LEU . 7.1 m-85 -133.65 158.7 42.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 111.03 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 56' ' ' ASN . . . . . 0.609 ' ND2' HD11 ' A' ' 50' ' ' LEU . 8.8 m-20 -147.26 129.08 15.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.162 . . . . 0.0 109.258 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.765 HD21 ' HD2' ' A' ' 45' ' ' PHE . 39.7 tp -93.04 109.39 20.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.289 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 1.9 m-20 -111.1 122.69 48.52 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 109.334 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 59' ' ' PHE . . . . . 0.552 ' CE1' ' HB2' ' A' ' 70' ' ' LYS . 30.4 p90 -101.29 141.58 33.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.474 1.109 . . . . 0.0 110.979 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 60' ' ' TYR . . . . . 0.519 ' CZ ' ' HB ' ' A' ' 65' ' ' ILE . 18.8 m-85 -112.21 166.72 11.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 0.0 110.961 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 2.3 ptpt -64.71 -30.11 71.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 109.295 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 62' ' ' ASP . . . . . 0.4 ' HA ' ' CH2' ' A' ' 23' ' ' TRP . 15.2 m-20 -147.69 174.11 12.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 109.283 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 63' ' ' GLU . . . . . 0.778 ' O ' HG23 ' A' ' 65' ' ' ILE . 3.1 mt-10 -49.54 -65.21 0.6 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 110.303 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.413 ' C ' ' O ' ' A' ' 63' ' ' GLU . 0.1 OUTLIER -38.93 101.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.326 179.932 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.778 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.5 OUTLIER -93.49 -142.44 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.577 1.173 . . . . 0.0 109.264 -179.977 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 66' ' ' SER . . . . . 0.427 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 1.9 t 81.17 -54.66 0.3 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.979 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 9.4 mmtp -58.31 -168.43 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.106 . . . . 0.0 109.343 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -76.63 130.58 76.19 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.482 1.114 . . . . 0.0 110.299 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 159.06 41.87 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.502 1.79 . . . . 0.0 110.998 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 70' ' ' LYS . . . . . 0.552 ' HB2' ' CE1' ' A' ' 59' ' ' PHE . 0.1 OUTLIER -77.66 -28.69 51.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.362 179.926 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.46 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -175.84 170.35 43.26 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.445 1.09 . . . . 0.0 111.0 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 72' ' ' SER . . . . . 0.404 ' HA ' ' O ' ' A' ' 57' ' ' LEU . 1.0 OUTLIER -138.1 156.63 47.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 0.765 . . . . 0.0 110.008 179.988 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.891 HG22 HD23 ' A' ' 75' ' ' LEU . 11.2 mt -113.04 103.77 15.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.47 1.106 . . . . 0.0 109.339 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 12.2 m-85 -63.82 76.92 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 110.985 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 75' ' ' LEU . . . . . 0.891 HD23 HG22 ' A' ' 73' ' ' ILE . 11.7 mt -51.87 -23.11 4.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.128 . . . . 0.0 109.279 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 1.7 p30 -62.09 -23.32 66.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.12 . . . . 0.0 109.334 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -106.76 -35.26 7.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 0.0 110.004 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 78' ' ' CYS . . . . . 0.696 ' SG ' HD21 ' A' ' 123' ' ' LEU . 36.9 t -42.34 135.41 2.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.439 1.087 . . . . 0.0 108.327 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 1.2 mmt -95.23 -42.1 8.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 111.041 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 178.6 171.08 41.49 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.479 1.112 . . . . 0.0 110.995 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.896 HG22 ' CD1' ' A' ' 94' ' ' LEU . 34.0 t -107.1 133.8 50.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.493 0.761 . . . . 0.0 109.338 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 0.601 HG22 ' O ' ' A' ' 93' ' ' GLU . 17.4 m -105.06 170.81 1.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.311 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 41.3 mt-30 -108.05 141.69 39.36 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.113 . . . . 0.0 110.335 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 84' ' ' ASN . . . . . 0.441 ' OD1' HG22 ' A' ' 87' ' ' VAL . 9.5 t-20 -143.98 110.48 5.54 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.146 . . . . 0.0 109.298 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 56.8 t-20 -111.51 33.15 4.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 109.327 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 25.5 mmtt -99.23 -68.35 0.81 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.124 . . . . 0.0 109.275 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 87' ' ' VAL . . . . . 0.688 HG12 ' HG2' ' A' ' 37' ' ' MET . 29.6 m -59.62 -56.08 19.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.117 . . . . 0.0 109.259 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 88' ' ' ARG . . . . . 0.559 ' N ' HG23 ' A' ' 87' ' ' VAL . 0.0 OUTLIER -126.47 161.92 26.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 110.296 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 89' ' ' ARG . . . . . 0.577 ' O ' ' CD1' ' A' ' 90' ' ' PHE . 0.9 OUTLIER -69.66 -16.41 63.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.456 1.097 . . . . 0.0 110.266 -179.985 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 90' ' ' PHE . . . . . 0.577 ' CD1' ' O ' ' A' ' 89' ' ' ARG . 22.8 m-85 -143.65 60.57 1.38 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.476 1.11 . . . . 0.0 110.982 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -113.61 129.78 56.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 109.304 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 92' ' ' PHE . . . . . 0.583 ' HB3' HD11 ' A' ' 116' ' ' ILE . 6.6 p90 -124.61 141.46 52.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.546 1.154 . . . . 0.0 110.988 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 93' ' ' GLU . . . . . 0.601 ' O ' HG22 ' A' ' 82' ' ' VAL . 3.7 tt0 -102.65 144.23 31.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 0.0 110.27 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.896 ' CD1' HG22 ' A' ' 81' ' ' VAL . 2.2 mm? -100.75 113.72 26.86 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 109.301 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 14.3 mmtt -85.13 110.32 18.9 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 96' ' ' MET . . . . . 0.541 ' SD ' ' CE2' ' A' ' 102' ' ' TYR . 2.7 mtp -95.85 149.91 21.0 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.442 1.089 . . . . 0.0 110.981 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 5.0 pt20 -62.07 -18.07 59.54 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 110.283 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 98' ' ' ASP . . . . . 0.461 ' O ' ' HB2' ' A' ' 99' ' ' LYS . 0.7 OUTLIER -91.79 27.55 2.04 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 109.313 179.981 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 99' ' ' LYS . . . . . 0.461 ' HB2' ' O ' ' A' ' 98' ' ' ASP . 8.6 mttt 70.38 -55.27 0.62 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 0.0 109.29 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 100' ' ' SER . . . . . 0.438 ' O ' ' O ' ' A' ' 99' ' ' LYS . 13.5 p -40.7 163.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 110.007 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 101' ' ' SER . . . . . 0.491 ' CB ' ' O ' ' A' ' 94' ' ' LEU . 1.0 OUTLIER -161.56 152.29 17.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.548 1.155 . . . . 0.0 109.985 180.0 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 102' ' ' TYR . . . . . 0.567 ' CD2' HG12 ' A' ' 73' ' ' ILE . 25.9 m-85 -107.58 147.47 30.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 110.994 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 103' ' ' LEU . . . . . 0.706 HD13 ' CE1' ' A' ' 40' ' ' PHE . 0.1 OUTLIER -108.53 105.36 14.96 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 179.967 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 104' ' ' LEU . . . . . 0.72 HD22 ' CZ ' ' A' ' 45' ' ' PHE . 43.9 mt -111.81 164.43 13.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.279 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 105' ' ' ALA . . . . . 0.732 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -163.11 138.53 6.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 109.28 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 106' ' ' ALA . . . . . 0.887 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -107.35 172.44 6.83 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.506 1.129 . . . . 0.0 109.293 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -78.52 -42.72 28.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 109.279 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 45.1 t -121.28 151.96 39.45 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.117 . . . . 0.0 110.033 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 109' ' ' GLU . . . . . 0.455 ' O ' ' N ' ' A' ' 113' ' ' GLU . 10.5 pt-20 -43.67 -45.88 7.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 110.28 -179.947 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.748 HG13 ' H ' ' A' ' 111' ' ' GLU . 2.1 p -52.7 -65.6 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 109.293 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 111' ' ' GLU . . . . . 0.887 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 3.0 mt-10 -49.8 -22.37 1.42 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 0.0 110.321 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 112' ' ' MET . . . . . 0.512 ' HB2' ' HB3' ' A' ' 106' ' ' ALA . 3.7 ttp -88.93 -30.63 18.68 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 110.967 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 113' ' ' GLU . . . . . 0.455 ' N ' ' O ' ' A' ' 109' ' ' GLU . 9.9 pt-20 -84.73 -39.61 18.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.09 . . . . 0.0 110.345 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 4.1 mt-10 -46.26 -60.12 2.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.297 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 115' ' ' TRP . . . . . 0.773 ' CD1' HD11 ' A' ' 24' ' ' LEU . 83.4 m95 -58.07 -54.97 40.95 Favored 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 116' ' ' ILE . . . . . 0.583 HD11 ' HB3' ' A' ' 92' ' ' PHE . 13.5 mt -42.52 -35.6 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 117' ' ' THR . . . . . 0.415 ' O ' ' HB2' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -85.57 -39.74 17.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 110.438 -179.996 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 118' ' ' ILE . . . . . 0.616 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.8 OUTLIER -62.57 -60.93 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.309 179.96 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.616 ' N ' HG22 ' A' ' 118' ' ' ILE . 71.5 mt -54.26 -43.72 71.21 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 120' ' ' ASN . . . . . 0.408 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 44.8 m-20 -61.42 -43.69 98.42 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.316 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 121' ' ' LYS . . . . . 0.415 ' HB2' ' O ' ' A' ' 117' ' ' THR . 6.3 tptt -52.1 -60.66 2.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 122' ' ' ILE . . . . . 0.628 HG21 ' HB2' ' A' ' 55' ' ' TYR . 3.5 mp -59.33 -36.49 64.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 123' ' ' LEU . . . . . 0.696 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -61.23 -56.28 22.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 109.272 -179.997 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 3.6 mt-30 -63.42 -47.68 80.94 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 1.14 . . . . 0.0 110.288 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 125' ' ' LEU . . . . . 0.421 ' O ' ' N ' ' A' ' 128' ' ' GLU . 2.4 mp -58.86 -44.51 91.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 1.155 . . . . 0.0 109.331 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 4.1 m-20 -47.78 -35.91 10.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.326 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.2 t80 -73.04 -30.01 63.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 111.014 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 128' ' ' GLU . . . . . 0.421 ' N ' ' O ' ' A' ' 125' ' ' LEU . 16.4 mt-10 -83.28 -21.36 33.29 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 110.315 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -71.0 -41.74 70.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -58.35 -53.3 59.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 109.302 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 23.4 mmt -65.77 -26.83 67.89 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 111.02 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -73.98 -39.23 63.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.545 1.153 . . . . 0.0 110.345 179.948 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 133' ' ' GLU . . . . . 0.487 ' O ' ' CB ' ' A' ' 9' ' ' ALA . 13.2 mm-40 -80.22 -36.98 33.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 110.345 179.94 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 1.2 tttm -43.07 -48.91 6.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.104 . . . . 0.0 109.317 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -111.02 56.47 0.63 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 110.321 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 1.8 t30 174.92 88.63 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.46 1.1 . . . . 0.0 109.323 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . 159.46 -162.5 32.91 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.486 1.117 . . . . 0.0 110.998 -179.949 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 138' ' ' ASP . . . . . 0.474 ' O ' ' CB ' ' A' ' 139' ' ' SER . 4.0 m-20 -159.87 157.91 29.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 0.775 . . . . 0.0 109.301 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 139' ' ' SER . . . . . 0.474 ' CB ' ' O ' ' A' ' 138' ' ' ASP . 0.2 OUTLIER 84.36 146.27 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 110.02 -179.993 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 140' ' ' HIS . . . . . 0.478 ' HA ' ' HB3' ' A' ' 8' ' ' ALA . 6.1 t-80 -69.29 153.33 43.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.541 1.151 . . . . 0.0 109.626 179.948 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 9.9 tt0 -143.15 143.6 31.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 110.274 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -98.56 100.45 11.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.547 1.154 . . . . 0.0 109.32 179.948 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -154.75 155.03 33.78 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 4.4 mm-40 -161.53 118.05 2.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 110.335 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -108.6 165.1 11.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.542 1.151 . . . . 0.0 109.969 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -124.31 121.04 4.27 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.454 1.097 . . . . 0.0 110.978 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 140.52 25.33 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.476 1.777 . . . . 0.0 110.967 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 77.6 p -174.92 165.91 3.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 110.058 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 10.3 t 51.41 100.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.11 . . . . 0.0 110.046 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.029 0 O-C-N 124.488 1.118 . . . . 0.0 110.976 -179.948 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.981 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 41.9 t 59.32 112.75 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 0.747 . . . . 0.0 109.958 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 175.52 167.61 0.35 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.12 . . . . 0.0 109.997 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 147.98 122.26 1.27 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.546 1.154 . . . . 0.0 110.98 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 16.8 p -169.92 118.91 0.61 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 0.739 . . . . 0.0 109.977 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 32.1 p -172.57 167.69 5.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 109.982 179.929 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.405 ' O ' ' HB2' ' A' ' 8' ' ' ALA . . . 127.28 116.02 1.97 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.525 1.14 . . . . 0.0 111.025 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.405 ' HB2' ' O ' ' A' ' 7' ' ' GLY . . . -179.4 117.3 0.06 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 0.765 . . . . 0.0 109.293 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -175.86 134.63 0.28 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 109.323 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 16.2 p 173.97 118.6 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.518 1.137 . . . . 0.0 110.015 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.49 HD22 ' OE2' ' A' ' 133' ' ' GLU . 0.3 OUTLIER -159.19 170.84 21.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.127 . . . . 0.0 109.299 -179.996 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 127.13 146.83 6.55 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.461 1.101 . . . . 0.0 111.008 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 45.9 p 176.04 114.6 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.484 0.755 . . . . 0.0 110.03 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -122.8 175.24 6.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 110.306 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 14.7 mmtp -131.2 106.81 8.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.274 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 115.21 -90.2 0.52 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.55 1.156 . . . . 0.0 111.035 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.46 154.6 29.77 Favored Glycine 0 CA--C 1.529 0.949 0 N-CA-C 111.046 -0.822 . . . . 0.0 111.046 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.82 HD11 ' CD2' ' A' ' 125' ' ' LEU . 1.2 mt -106.4 -168.02 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.456 0.739 . . . . 0.0 109.347 179.954 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' THR . . . . . 0.7 ' HA ' HD23 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 169.0 165.8 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 110.44 -179.999 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.565 ' HG2' ' CH2' ' A' ' 115' ' ' TRP . 9.3 tttm -178.98 150.62 0.48 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 109.252 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 33.8 p-80 -149.06 136.67 20.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.14 . . . . 0.0 109.586 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 174.31 177.42 43.45 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.511 1.132 . . . . 0.0 110.935 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 25.9 m95 -104.49 114.21 28.29 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.005 -1.109 . . . . 0.0 108.005 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.928 HD11 ' CD1' ' A' ' 115' ' ' TRP . 6.1 mt -108.81 177.15 4.86 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.544 1.153 . . . . 0.0 109.269 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 25' ' ' TYR . . . . . 0.641 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 3.0 m-85 -116.52 92.62 3.93 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 110.989 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 2.8 ttpp -77.37 152.58 34.36 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.492 1.12 . . . . 0.0 109.302 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -133.02 -157.26 8.39 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.442 1.089 . . . . 0.0 111.011 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 50.1 t30 -115.49 -39.5 3.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 0.779 . . . . 0.0 109.253 -179.957 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER 68.3 131.64 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 0.0 110.972 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.4 t-20 176.94 170.25 0.52 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.441 1.088 . . . . 0.0 109.288 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -46.81 -78.2 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.146 . . . . 0.0 110.002 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -44.57 117.78 1.38 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 109.281 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.466 ' CG2' ' N ' ' A' ' 34' ' ' SER . 0.4 OUTLIER -55.32 -51.06 60.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 109.314 179.951 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 34' ' ' SER . . . . . 0.466 ' N ' ' CG2' ' A' ' 33' ' ' ILE . 2.3 t -49.97 -22.53 1.59 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.985 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.4 ' O ' ' N ' ' A' ' 38' ' ' ARG . 58.9 t -93.73 -48.44 13.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.49 1.119 . . . . 0.0 109.306 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.646 ' CG2' HG11 ' A' ' 87' ' ' VAL . 0.4 OUTLIER -39.05 -44.26 1.1 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 110.356 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 4.3 mtt -73.36 -41.85 62.92 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 0.0 111.018 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 38' ' ' ARG . . . . . 0.438 ' O ' ' C ' ' A' ' 39' ' ' SER . 5.8 mmm180 39.03 62.46 1.08 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.466 1.104 . . . . 0.0 110.277 179.954 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 39' ' ' SER . . . . . 0.438 ' C ' ' O ' ' A' ' 38' ' ' ARG . 5.0 m 36.62 72.7 0.1 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 0.0 109.991 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.764 ' CZ ' HD13 ' A' ' 103' ' ' LEU . 14.9 m-85 -36.44 111.76 0.16 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 110.969 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.28 138.25 31.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 0.0 109.3 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.428 ' HA ' ' O ' ' A' ' 24' ' ' LEU . 43.9 ttp180 -89.02 135.01 33.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 110.276 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -145.38 162.78 36.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.452 1.095 . . . . 0.0 110.327 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 44' ' ' PHE . . . . . 0.611 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 12.6 t80 -90.52 102.64 15.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 111.017 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 45' ' ' PHE . . . . . 1.028 ' CD2' HD11 ' A' ' 57' ' ' LEU . 3.8 m-85 -81.92 102.28 10.79 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 110.976 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.504 ' ND1' HD12 ' A' ' 65' ' ' ILE . 2.1 t-160 -108.15 114.05 27.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 109.593 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 47' ' ' LEU . . . . . 0.7 HD23 ' HA ' ' A' ' 19' ' ' THR . 54.4 tp -81.0 134.76 35.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.43 1.082 . . . . 0.0 109.253 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 48' ' ' ILE . . . . . 0.451 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.2 OUTLIER -139.05 148.09 24.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 109.322 179.967 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 49' ' ' GLN . . . . . 0.585 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 49.3 tt0 -87.94 133.03 34.02 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.134 . . . . 0.0 110.254 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.67 HD23 ' C ' ' A' ' 54' ' ' SER . 1.3 mm? -54.5 -170.71 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 0.0 109.28 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 51' ' ' GLY . . . . . 0.471 ' C ' ' O ' ' A' ' 50' ' ' LEU . . . -31.2 -46.46 0.15 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.547 1.154 . . . . 0.0 111.021 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER 170.55 75.98 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 0.745 . . . . 0.0 109.295 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 159.49 -84.73 0.12 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.544 1.152 . . . . 0.0 111.008 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 54' ' ' SER . . . . . 0.67 ' C ' HD23 ' A' ' 50' ' ' LEU . 68.9 m -62.08 160.6 12.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 0.776 . . . . 0.0 110.014 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 55' ' ' TYR . . . . . 0.585 ' CE1' ' HB2' ' A' ' 49' ' ' GLN . 1.7 m-85 -118.72 169.6 9.69 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.496 1.123 . . . . 0.0 111.047 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 56' ' ' ASN . . . . . 0.704 ' HA ' HD22 ' A' ' 75' ' ' LEU . 25.0 m-20 -164.44 124.4 2.0 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 1.028 HD11 ' CD2' ' A' ' 45' ' ' PHE . 2.5 tm? -91.24 113.45 25.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.29 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 19.1 m-20 -106.16 120.22 41.25 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 59' ' ' PHE . . . . . 0.552 ' CE1' ' HB2' ' A' ' 70' ' ' LYS . 29.9 p90 -92.82 122.28 35.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 111.013 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 60' ' ' TYR . . . . . . . . . . . . . 71.8 m-85 -105.82 164.13 12.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.129 . . . . 0.0 111.012 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 1.8 ttpt -73.25 -34.0 65.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.46 1.1 . . . . 0.0 109.284 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -137.23 178.34 7.16 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.119 . . . . 0.0 109.283 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 63' ' ' GLU . . . . . 0.842 ' O ' HG23 ' A' ' 65' ' ' ILE . 2.7 mt-10 -63.61 -63.54 1.15 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 110.272 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.419 ' C ' ' O ' ' A' ' 63' ' ' GLU . 17.9 mttm -38.99 98.77 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 109.299 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.842 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.5 OUTLIER -92.7 -140.58 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.307 -179.985 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 66' ' ' SER . . . . . 0.469 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.9 t 82.83 -51.02 0.17 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 1.127 . . . . 0.0 109.997 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 21.9 mttt -64.65 -165.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 11.0 mt-10 -83.48 128.81 62.62 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.554 1.159 . . . . 0.0 110.317 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 164.88 32.37 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.504 1.791 . . . . 0.0 110.967 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 70' ' ' LYS . . . . . 0.552 ' HB2' ' CE1' ' A' ' 59' ' ' PHE . 2.8 mmpt? -71.77 -16.74 62.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.335 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.545 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . 176.45 -145.02 7.25 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.453 1.096 . . . . 0.0 111.051 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 29.1 t 176.89 151.85 0.18 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.563 0.802 . . . . 0.0 109.997 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.814 HG22 ' CD1' ' A' ' 75' ' ' LEU . 7.4 mt -108.98 113.15 43.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 74' ' ' PHE . . . . . 0.531 ' CD1' ' N ' ' A' ' 74' ' ' PHE . 2.3 m-30 -76.35 80.56 3.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 110.957 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 75' ' ' LEU . . . . . 0.814 ' CD1' HG22 ' A' ' 73' ' ' ILE . 0.2 OUTLIER -51.58 -22.32 3.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 109.286 179.994 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 50.1 t0 -66.68 -16.28 64.1 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 109.283 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -114.51 -34.44 5.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 110.027 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 78' ' ' CYS . . . . . 0.636 ' HB3' HD11 ' A' ' 123' ' ' LEU . 3.8 t -43.73 137.75 2.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 108.274 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 3.2 mtp -94.72 -37.19 11.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 111.021 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 80' ' ' GLY . . . . . 0.423 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 168.26 172.14 34.89 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.516 1.135 . . . . 0.0 110.952 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.871 HG22 ' CD1' ' A' ' 94' ' ' LEU . 18.5 t -104.03 130.45 54.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.471 0.748 . . . . 0.0 109.284 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 0.625 HG22 ' O ' ' A' ' 93' ' ' GLU . 25.0 m -104.88 168.68 2.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.291 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 59.7 mt-30 -104.62 141.92 35.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.319 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 84' ' ' ASN . . . . . 0.414 ' O ' ' O ' ' A' ' 91' ' ' ALA . 0.4 OUTLIER -161.2 78.35 0.58 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.14 . . . . 0.0 109.317 179.976 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 1.9 m-20 -92.14 27.94 2.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.279 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 12.2 mmmt -102.26 -47.35 4.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.122 . . . . 0.0 109.3 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 87' ' ' VAL . . . . . 0.646 HG11 ' CG2' ' A' ' 36' ' ' THR . 26.8 m -60.0 -57.81 10.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.138 . . . . 0.0 109.323 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 88' ' ' ARG . . . . . 0.575 ' N ' HG23 ' A' ' 87' ' ' VAL . 20.6 ttm-85 -142.29 144.27 33.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 110.302 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 89' ' ' ARG . . . . . 0.411 ' HB3' ' CD2' ' A' ' 90' ' ' PHE . 18.5 mtt-85 -45.31 107.81 0.11 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.549 1.156 . . . . 0.0 110.31 179.95 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 90' ' ' PHE . . . . . 0.449 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 12.6 m-85 68.23 68.63 0.32 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.544 1.152 . . . . 0.0 111.018 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 91' ' ' ALA . . . . . 0.414 ' O ' ' O ' ' A' ' 84' ' ' ASN . . . -125.16 130.51 52.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.332 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 92' ' ' PHE . . . . . 0.758 ' HB3' HD11 ' A' ' 116' ' ' ILE . 0.5 OUTLIER -124.11 141.59 51.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 111.003 179.998 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 93' ' ' GLU . . . . . 0.625 ' O ' HG22 ' A' ' 82' ' ' VAL . 8.5 tt0 -99.73 145.09 28.05 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 110.278 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.871 ' CD1' HG22 ' A' ' 81' ' ' VAL . 1.0 OUTLIER -103.72 112.46 25.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.148 . . . . 0.0 109.282 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 7.7 mmtt -82.74 129.02 34.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.556 1.16 . . . . 0.0 109.317 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 96' ' ' MET . . . . . 0.506 ' SD ' ' CE2' ' A' ' 102' ' ' TYR . 3.1 mtp -112.58 177.47 4.62 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.562 1.164 . . . . 0.0 111.001 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -111.43 -12.92 13.95 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.296 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 8.3 m-20 -91.8 28.28 1.84 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.135 . . . . 0.0 109.28 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 99' ' ' LYS . . . . . 0.521 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.5 OUTLIER 60.25 89.12 0.07 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.104 . . . . 0.0 109.299 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 100' ' ' SER . . . . . 0.521 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 0.9 OUTLIER 157.72 168.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 109.977 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 101' ' ' SER . . . . . 0.47 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.3 OUTLIER -164.96 149.43 9.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 109.985 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 102' ' ' TYR . . . . . 0.565 ' CD2' HG12 ' A' ' 73' ' ' ILE . 24.5 m-85 -108.24 143.09 37.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 111.01 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 103' ' ' LEU . . . . . 0.764 HD13 ' CZ ' ' A' ' 40' ' ' PHE . 0.3 OUTLIER -103.16 105.0 15.2 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.117 . . . . 0.0 109.306 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 104' ' ' LEU . . . . . 0.672 HD22 ' CZ ' ' A' ' 45' ' ' PHE . 36.8 mt -99.9 160.2 14.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 109.321 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 105' ' ' ALA . . . . . 0.641 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -163.61 136.06 5.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 1.097 . . . . 0.0 109.286 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 106' ' ' ALA . . . . . 0.784 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -108.96 172.68 6.7 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 109.281 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 10.6 t70 -79.47 -33.85 41.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.331 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 3.5 m -127.94 158.87 36.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 110.024 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 109' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -51.06 -40.29 57.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 110.276 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.609 HG13 ' H ' ' A' ' 111' ' ' GLU . 7.7 p -59.12 -59.97 3.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.352 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 111' ' ' GLU . . . . . 0.784 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 11.6 mt-10 -56.09 -16.81 5.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 0.0 110.325 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 112' ' ' MET . . . . . 0.499 ' O ' HD12 ' A' ' 116' ' ' ILE . 3.2 ttp -90.57 -33.42 15.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.151 . . . . 0.0 111.011 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 113' ' ' GLU . . . . . . . . . . . . . 10.2 pt-20 -84.28 -35.4 23.38 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 0.0 110.259 -179.945 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -51.28 -64.79 0.7 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.547 1.154 . . . . 0.0 110.336 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 115' ' ' TRP . . . . . 0.928 ' CD1' HD11 ' A' ' 24' ' ' LEU . 93.2 m95 -55.66 -51.93 65.56 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.554 1.159 . . . . 0.0 108.029 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 116' ' ' ILE . . . . . 0.758 HD11 ' HB3' ' A' ' 92' ' ' PHE . 22.7 mt -45.5 -27.09 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.128 . . . . 0.0 109.31 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 117' ' ' THR . . . . . 0.416 ' N ' ' C ' ' A' ' 115' ' ' TRP . 0.9 OUTLIER -90.76 -40.73 11.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.107 . . . . 0.0 110.363 -179.964 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 118' ' ' ILE . . . . . 0.657 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.6 OUTLIER -61.6 -63.38 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.317 179.991 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.657 ' N ' HG22 ' A' ' 118' ' ' ILE . 78.7 mt -50.59 -46.57 57.98 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.535 1.147 . . . . 0.0 109.3 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 120' ' ' ASN . . . . . 0.499 ' OD1' HG23 ' A' ' 81' ' ' VAL . 23.5 m-20 -63.19 -36.22 82.9 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.125 . . . . 0.0 109.308 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 121' ' ' LYS . . . . . 0.408 ' HB2' ' O ' ' A' ' 118' ' ' ILE . 0.2 OUTLIER -55.5 -67.51 0.28 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.404 1.065 . . . . 0.0 109.325 179.973 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 122' ' ' ILE . . . . . 0.543 HG12 ' CD2' ' A' ' 55' ' ' TYR . 3.4 mp -54.49 -22.71 9.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 109.329 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 123' ' ' LEU . . . . . 0.636 HD11 ' HB3' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -76.57 -53.31 8.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 109.288 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 9.3 mt-30 -67.23 -40.31 86.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.547 1.154 . . . . 0.0 110.301 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 125' ' ' LEU . . . . . 0.82 ' CD2' HD11 ' A' ' 18' ' ' ILE . 0.2 OUTLIER -64.55 -33.6 76.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 109.306 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -61.89 -32.61 73.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.557 1.16 . . . . 0.0 109.296 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 6.3 t80 -68.6 -47.94 65.42 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.463 1.102 . . . . 0.0 111.014 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 5.6 mt-10 -68.39 -25.21 64.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 110.319 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -68.23 -23.3 64.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 109.283 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -79.16 -50.89 10.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 109.291 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 6.8 mmt -62.31 -30.75 71.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.148 . . . . 0.0 111.007 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 132' ' ' GLN . . . . . 0.487 ' CG ' ' N ' ' A' ' 133' ' ' GLU . 1.4 pt20 -73.91 -46.21 45.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 110.277 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 133' ' ' GLU . . . . . 0.49 ' OE2' HD22 ' A' ' 11' ' ' LEU . 1.4 mm-40 -65.68 -35.56 81.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.305 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 9.1 ttpt -41.91 -50.64 4.49 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.536 1.147 . . . . 0.0 109.289 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 135' ' ' ARG . . . . . 0.401 ' O ' ' C ' ' A' ' 136' ' ' ASN . 0.0 OUTLIER -88.6 -24.2 22.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 110.256 -179.976 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 136' ' ' ASN . . . . . 0.401 ' C ' ' O ' ' A' ' 135' ' ' ARG . 9.7 t30 39.42 84.61 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.436 1.085 . . . . 0.0 109.289 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -141.34 -71.25 0.03 OUTLIER Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.505 1.128 . . . . 0.0 111.001 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 -159.05 158.05 32.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 0.759 . . . . 0.0 109.341 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 33.2 p -106.58 172.26 6.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.107 . . . . 0.0 110.003 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 3.5 t-160 -145.94 166.58 25.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.583 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 11.4 pt-20 -150.32 168.95 22.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 110.302 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 2.2 t0 -175.78 167.04 3.14 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 109.308 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -132.8 166.45 22.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 109.277 -179.937 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -163.43 127.18 2.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.099 . . . . 0.0 110.3 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 73.6 p -116.99 170.98 8.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.147 . . . . 0.0 109.986 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -138.17 168.08 24.72 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.548 1.155 . . . . 0.0 110.988 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 -179.11 4.67 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.496 1.788 . . . . 0.0 111.015 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 19.8 p -117.6 -44.26 2.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 0.0 110.03 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER 58.75 171.67 0.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.133 . . . . 0.0 110.009 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.998 0 O-C-N 124.507 1.129 . . . . 0.0 110.942 179.982 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.984 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 31.4 p -179.61 132.68 0.11 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 0.758 . . . . 0.0 110.016 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 29.8 t -151.26 155.44 38.8 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 109.954 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 168.79 -102.3 0.18 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.524 1.14 . . . . 0.0 110.971 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 63.6 m 63.7 126.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.495 0.762 . . . . 0.0 110.013 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 85.0 p -169.9 125.23 0.8 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.534 1.146 . . . . 0.0 110.013 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 150.11 -161.65 28.97 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.489 1.118 . . . . 0.0 110.95 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -138.01 165.32 26.87 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.508 0.769 . . . . 0.0 109.304 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.47 ' HB3' ' HB2' ' A' ' 142' ' ' ASP . . . 64.04 144.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 109.296 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -153.97 -163.56 1.66 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.044 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 20.9 mt -104.03 145.97 29.39 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.493 1.121 . . . . 0.0 109.334 179.944 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 148.72 53.83 0.02 OUTLIER Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.482 1.114 . . . . 0.0 111.0 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -176.64 90.45 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 0.769 . . . . 0.0 109.979 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -86.85 114.64 23.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.331 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 51.7 mttt -152.73 77.39 1.17 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.153 . . . . 0.0 109.311 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -154.89 -117.26 0.59 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.476 1.11 . . . . 0.0 110.962 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 133.86 44.08 0.13 Allowed Glycine 0 CA--C 1.53 1.005 0 N-CA-C 110.967 -0.853 . . . . 0.0 110.967 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.582 HG22 HG13 ' A' ' 118' ' ' ILE . 40.6 mt -105.49 122.77 59.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.468 0.746 . . . . 0.0 109.311 179.948 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 18.1 p -148.89 163.49 37.3 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 110.416 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.522 ' HE3' ' CE2' ' A' ' 115' ' ' TRP . 16.5 tttp -173.15 158.81 3.75 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.5 1.125 . . . . 0.0 109.29 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 41.2 p-80 -152.37 143.93 23.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.438 1.086 . . . . 0.0 109.604 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 171.84 160.68 20.94 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.54 1.15 . . . . 0.0 110.985 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 44.4 m95 -83.68 112.24 19.87 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 108.033 -1.099 . . . . 0.0 108.033 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.733 HD11 ' CD1' ' A' ' 115' ' ' TRP . 9.1 mt -104.61 -176.59 3.12 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.113 . . . . 0.0 109.306 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 25' ' ' TYR . . . . . 0.533 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 6.6 m-85 -128.25 91.69 3.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 110.981 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -76.31 155.79 33.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.273 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -170.78 175.39 44.56 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.495 1.122 . . . . 0.0 111.017 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 18.4 p-10 -111.81 119.81 39.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.526 0.78 . . . . 0.0 109.282 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.19 151.09 43.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 111.007 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 2.2 t30 178.36 147.53 0.17 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.133 . . . . 0.0 109.339 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 12.4 m -44.45 -61.53 1.5 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 110.02 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -58.31 116.28 3.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.29 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.478 HD11 ' HA ' ' A' ' 87' ' ' VAL . 1.8 tp -59.86 -49.68 82.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.494 1.121 . . . . 0.0 109.349 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 34' ' ' SER . . . . . 0.428 ' N ' ' CG2' ' A' ' 33' ' ' ILE . 0.5 OUTLIER -45.92 -34.96 4.25 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.984 179.959 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 43.5 t -87.9 -48.44 15.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.532 1.145 . . . . 0.0 109.282 -179.927 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.5 HG21 HG22 ' A' ' 87' ' ' VAL . 0.5 OUTLIER -41.9 -41.45 2.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.127 . . . . 0.0 110.426 -179.993 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 37' ' ' MET . . . . . 0.476 ' HA ' ' CE1' ' A' ' 40' ' ' PHE . 0.7 OUTLIER -78.42 -47.96 16.44 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.459 1.099 . . . . 0.0 110.989 179.973 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 38' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 42.73 48.16 4.78 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.49 1.119 . . . . 0.0 110.286 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 5.4 m 56.38 70.47 0.64 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 110.005 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.632 ' HZ ' HD21 ' A' ' 103' ' ' LEU . 2.2 m-85 -40.21 140.69 0.57 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 0.0 111.026 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.1 147.93 49.48 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.47 1.106 . . . . 0.0 109.313 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 34.4 ttp180 -109.39 122.19 46.83 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 110.294 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 2.9 mtm-85 -130.35 162.25 29.49 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.547 1.154 . . . . 0.0 110.304 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 44' ' ' PHE . . . . . 0.548 ' CE1' ' HG2' ' A' ' 63' ' ' GLU . 44.2 t80 -87.64 106.01 17.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 0.0 110.99 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 45' ' ' PHE . . . . . 0.495 ' HE2' HD11 ' A' ' 73' ' ' ILE . 11.1 m-85 -93.86 111.93 23.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 1.153 . . . . 0.0 111.023 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.652 ' O ' HD12 ' A' ' 57' ' ' LEU . 2.0 t-80 -106.34 143.29 34.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.55 1.157 . . . . 0.0 109.585 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 47' ' ' LEU . . . . . 0.441 ' N ' ' CD2' ' A' ' 46' ' ' HIS . 20.6 tp -102.64 133.77 47.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 109.289 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 48' ' ' ILE . . . . . 0.439 HG21 ' ND2' ' A' ' 58' ' ' ASN . 0.0 OUTLIER -141.3 143.27 28.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.268 -179.969 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 49' ' ' GLN . . . . . 0.51 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 11.4 tt0 -94.58 124.45 38.62 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.108 . . . . 0.0 110.279 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.556 HD22 ' H ' ' A' ' 50' ' ' LEU . 1.4 mm? -59.37 173.29 0.53 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 109.292 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -84.44 59.77 4.89 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.517 1.136 . . . . 0.0 110.973 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 28.9 m-20 -163.44 -62.36 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 0.774 . . . . 0.0 109.3 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 174.59 -34.76 0.11 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.557 1.161 . . . . 0.0 110.985 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -62.58 172.28 1.66 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.556 0.798 . . . . 0.0 109.979 -179.951 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 55' ' ' TYR . . . . . 0.743 ' HB2' HG21 ' A' ' 122' ' ' ILE . 1.9 m-85 -129.75 156.89 43.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.438 1.086 . . . . 0.0 111.024 -179.951 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 22.8 m-20 -143.75 125.21 14.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 109.292 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.829 HD22 HD21 ' A' ' 119' ' ' LEU . 40.7 tp -92.14 103.47 15.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 109.329 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 58' ' ' ASN . . . . . 0.439 ' ND2' HG21 ' A' ' 48' ' ' ILE . 32.5 p30 -95.03 149.17 21.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.105 . . . . 0.0 109.317 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 59' ' ' PHE . . . . . 0.494 ' CD2' ' HB2' ' A' ' 70' ' ' LYS . 6.8 p90 -126.8 132.89 50.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 110.972 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 60' ' ' TYR . . . . . 0.549 ' CD1' HG22 ' A' ' 65' ' ' ILE . 77.2 m-85 -114.69 171.72 7.47 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 110.977 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 4.3 pttt -71.14 -22.06 62.11 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.56 1.163 . . . . 0.0 109.285 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 82.3 m-20 -150.02 -176.22 5.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 63' ' ' GLU . . . . . 0.862 ' O ' HG23 ' A' ' 65' ' ' ILE . 6.7 mt-10 -61.58 -58.25 8.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.451 1.095 . . . . 0.0 110.28 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.421 ' C ' ' O ' ' A' ' 63' ' ' GLU . 4.2 mtpt -38.85 108.23 0.08 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.462 1.101 . . . . 0.0 109.311 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.862 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.6 OUTLIER -103.98 -143.37 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 109.264 -179.961 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 66' ' ' SER . . . . . 0.426 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 4.0 t 79.44 -53.98 0.42 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 110.017 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 47.8 mmtt -61.5 -168.25 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.48 1.112 . . . . 0.0 109.343 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -82.77 122.23 78.16 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 110.326 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -178.78 4.4 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.527 1.804 . . . . 0.0 111.01 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 70' ' ' LYS . . . . . 0.494 ' HB2' ' CD2' ' A' ' 59' ' ' PHE . 1.2 mmtt -84.2 -22.92 30.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 109.318 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.46 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . 178.92 -144.65 6.35 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.563 1.164 . . . . 0.0 111.036 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 30.0 t 179.9 158.94 0.75 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 0.752 . . . . 0.0 109.997 -179.942 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.845 HG22 HD23 ' A' ' 75' ' ' LEU . 3.7 mt -105.47 123.06 59.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 109.277 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 4.0 m-30 -79.46 83.59 5.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 110.994 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 75' ' ' LEU . . . . . 0.845 HD23 HG22 ' A' ' 73' ' ' ILE . 20.4 mt -62.44 -16.3 54.42 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.266 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 3.9 p-10 -69.57 -24.9 63.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.276 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 66.9 m -110.95 -26.89 9.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 110.048 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 78' ' ' CYS . . . . . 0.681 ' SG ' HD21 ' A' ' 123' ' ' LEU . 22.1 t -42.63 125.02 3.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 108.325 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 79' ' ' MET . . . . . 0.429 ' N ' ' O ' ' A' ' 95' ' ' LYS . 0.1 OUTLIER -77.84 -41.97 35.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 0.0 110.984 -179.967 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 80' ' ' GLY . . . . . 0.423 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 169.48 178.44 40.7 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.457 1.098 . . . . 0.0 111.005 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.662 HG22 ' CD1' ' A' ' 94' ' ' LEU . 3.4 t -105.54 134.98 45.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.547 0.792 . . . . 0.0 109.316 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 0.508 HG22 ' O ' ' A' ' 93' ' ' GLU . 29.1 m -117.87 162.05 16.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.319 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 1.3 mt-30 -110.69 130.56 55.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 110.293 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 84' ' ' ASN . . . . . 0.583 ' O ' ' CB ' ' A' ' 85' ' ' ASN . 7.2 m-20 -96.7 -86.83 0.32 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 109.32 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 85' ' ' ASN . . . . . 0.583 ' CB ' ' O ' ' A' ' 84' ' ' ASN . 0.4 OUTLIER 88.79 -25.71 0.08 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.55 1.156 . . . . 0.0 109.306 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 7.6 mmmt -67.03 -63.7 1.0 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.489 1.118 . . . . 0.0 109.263 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 87' ' ' VAL . . . . . 0.5 HG22 HG21 ' A' ' 36' ' ' THR . 56.8 t -44.99 -77.44 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.346 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 6.9 ptm180 -136.6 -176.34 4.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 89' ' ' ARG . . . . . 0.446 ' HB3' ' CD2' ' A' ' 90' ' ' PHE . 0.2 OUTLIER -77.48 132.08 38.26 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 110.309 179.984 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 90' ' ' PHE . . . . . 0.451 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 13.6 m-85 58.95 80.9 0.17 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 111.002 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -147.59 129.98 15.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 109.322 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 92' ' ' PHE . . . . . 0.743 ' HB3' HD11 ' A' ' 116' ' ' ILE . 7.5 p90 -130.51 140.74 50.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.127 . . . . 0.0 110.984 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 93' ' ' GLU . . . . . 0.508 ' O ' HG22 ' A' ' 82' ' ' VAL . 1.6 tt0 -99.15 142.58 30.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 110.301 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.719 HD11 ' CD1' ' A' ' 119' ' ' LEU . 3.1 mm? -102.23 98.06 8.26 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.544 1.152 . . . . 0.0 109.257 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.429 ' O ' ' N ' ' A' ' 79' ' ' MET . 8.3 mmtt -66.95 127.96 34.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.288 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 78.6 mmm -110.17 175.41 5.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 111.045 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -112.25 -16.33 13.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.103 . . . . 0.0 110.335 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -91.63 24.86 2.9 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 1.142 . . . . 0.0 109.264 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 99' ' ' LYS . . . . . 0.495 ' O ' ' CB ' ' A' ' 100' ' ' SER . 2.9 mttt 65.24 92.13 0.07 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.307 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 100' ' ' SER . . . . . 0.495 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 0.4 OUTLIER 159.44 165.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 110.01 179.979 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 101' ' ' SER . . . . . 0.414 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 1.4 p -163.27 135.87 5.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 109.952 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 102' ' ' TYR . . . . . 0.56 ' CD2' HG12 ' A' ' 73' ' ' ILE . 26.2 m-85 -100.25 119.49 38.46 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.446 1.091 . . . . 0.0 110.996 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 103' ' ' LEU . . . . . 0.632 HD21 ' HZ ' ' A' ' 40' ' ' PHE . 34.2 tp -84.58 94.64 8.64 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.495 1.122 . . . . 0.0 109.28 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 104' ' ' LEU . . . . . 0.544 ' HB2' ' CE2' ' A' ' 92' ' ' PHE . 80.7 mt -92.1 158.2 16.33 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.103 . . . . 0.0 109.295 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 105' ' ' ALA . . . . . 0.533 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -162.62 130.23 3.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.425 1.078 . . . . 0.0 109.312 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 106' ' ' ALA . . . . . 0.819 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -100.11 167.87 10.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -77.54 -28.3 51.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 19.1 m -133.46 154.2 50.99 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 109.969 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 109' ' ' GLU . . . . . 0.428 ' O ' ' HB3' ' A' ' 112' ' ' MET . 4.4 pt-20 -47.01 -44.8 20.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 110.344 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.657 HG13 ' H ' ' A' ' 111' ' ' GLU . 3.7 p -54.87 -61.55 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 109.285 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 111' ' ' GLU . . . . . 0.819 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 4.2 mt-10 -54.69 -18.27 4.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.312 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 112' ' ' MET . . . . . 0.451 ' SD ' ' HA ' ' A' ' 90' ' ' PHE . 1.9 ttp -90.51 -32.9 16.15 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.124 . . . . 0.0 110.979 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 113' ' ' GLU . . . . . 0.404 ' HG2' ' O ' ' A' ' 110' ' ' VAL . 9.6 pt-20 -85.15 -35.3 21.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 110.284 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 114' ' ' GLU . . . . . 0.409 ' HG3' ' O ' ' A' ' 110' ' ' VAL . 1.7 mt-10 -50.85 -57.16 9.14 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.117 . . . . 0.0 110.274 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 115' ' ' TRP . . . . . 0.733 ' CD1' HD11 ' A' ' 24' ' ' LEU . 90.0 m95 -62.76 -55.21 28.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 107.97 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 116' ' ' ILE . . . . . 0.743 HD11 ' HB3' ' A' ' 92' ' ' PHE . 31.2 mt -43.53 -28.55 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 0.0 109.327 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 117' ' ' THR . . . . . 0.609 ' O ' ' HB2' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -85.14 -40.21 17.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.389 179.98 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 118' ' ' ILE . . . . . 0.582 HG13 HG22 ' A' ' 18' ' ' ILE . 0.8 OUTLIER -70.37 -52.37 30.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.107 . . . . 0.0 109.324 179.953 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.829 HD21 HD22 ' A' ' 57' ' ' LEU . 24.6 mt -55.85 -59.42 4.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.555 1.16 . . . . 0.0 109.328 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 120' ' ' ASN . . . . . 0.636 ' OD1' ' C ' ' A' ' 120' ' ' ASN . 19.1 p30 -59.94 -12.79 8.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.441 1.088 . . . . 0.0 109.295 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 121' ' ' LYS . . . . . 0.609 ' HB2' ' O ' ' A' ' 117' ' ' THR . 1.4 tptt -72.02 -70.31 0.34 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.551 1.157 . . . . 0.0 109.286 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 122' ' ' ILE . . . . . 0.743 HG21 ' HB2' ' A' ' 55' ' ' TYR . 4.7 mp -55.44 -31.1 27.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.539 1.149 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 123' ' ' LEU . . . . . 0.681 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -63.22 -34.51 77.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.463 1.102 . . . . 0.0 109.283 -179.999 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -87.34 -30.18 21.0 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 110.321 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 125' ' ' LEU . . . . . 0.443 HD11 HD11 ' A' ' 18' ' ' ILE . 6.4 mt -79.77 -23.62 42.05 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 0.0 109.285 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 126' ' ' ASN . . . . . 0.455 ' N ' ' O ' ' A' ' 122' ' ' ILE . 0.2 OUTLIER -68.83 -27.2 65.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 109.363 179.986 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -73.74 -44.23 56.85 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 110.961 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -78.3 -23.1 47.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.457 1.098 . . . . 0.0 110.269 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -70.12 -22.36 63.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 0.0 109.324 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -82.28 -46.29 13.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.436 1.085 . . . . 0.0 109.326 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 11.6 mmt -65.95 -26.23 67.49 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 110.996 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 132' ' ' GLN . . . . . 0.482 ' CG ' ' N ' ' A' ' 133' ' ' GLU . 1.1 pt20 -77.64 -45.66 24.36 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 1.117 . . . . 0.0 110.315 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 133' ' ' GLU . . . . . 0.482 ' N ' ' CG ' ' A' ' 132' ' ' GLN . 9.0 mm-40 -69.99 -31.64 69.43 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.47 1.106 . . . . 0.0 110.317 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.12 -50.7 35.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 1.093 . . . . 0.0 109.277 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -97.99 50.37 1.02 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.442 1.089 . . . . 0.0 110.291 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 7.9 t30 -134.82 -50.44 0.77 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.483 1.114 . . . . 0.0 109.255 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . 145.53 77.37 0.03 OUTLIER Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.51 1.132 . . . . 0.0 110.96 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER 171.37 161.61 0.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 0.75 . . . . 0.0 109.272 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 3.8 m -165.18 134.78 3.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 110.014 179.953 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 18.4 t-160 -155.91 -73.37 0.11 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 109.632 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -151.52 157.68 42.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 110.298 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 142' ' ' ASP . . . . . 0.47 ' HB2' ' HB3' ' A' ' 9' ' ' ALA . 3.3 t70 -173.6 157.44 3.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.283 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -84.49 -172.4 4.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 1.123 . . . . 0.0 109.363 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 9.1 mm-40 -135.58 119.16 17.01 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.519 1.137 . . . . 0.0 110.315 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 3.4 p 170.78 -176.32 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.441 1.088 . . . . 0.0 110.02 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -98.79 151.16 19.48 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.426 1.079 . . . . 0.0 110.998 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 177.82 8.06 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.463 1.77 . . . . 0.0 110.968 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 10.1 t -103.88 -56.77 2.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 0.0 110.0 179.938 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 50.6 m 63.81 118.36 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.525 1.14 . . . . 0.0 110.006 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.023 0 O-C-N 124.492 1.12 . . . . 0.0 110.993 -179.952 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 N-CA-C 110.971 -0.852 . . . . 0.0 110.971 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 64.8 m -73.75 83.23 1.61 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 0.753 . . . . 0.0 109.961 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -44.91 -58.4 3.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.135 . . . . 0.0 110.036 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 176.68 95.1 0.1 OUTLIER Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.553 1.158 . . . . 0.0 110.996 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.2 t -143.3 92.37 2.37 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 0.762 . . . . 0.0 110.014 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 86.5 p -109.48 140.76 42.84 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.99 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 125.75 84.35 0.55 Allowed Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.474 1.108 . . . . 0.0 110.989 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -173.41 138.36 0.7 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.558 0.799 . . . . 0.0 109.308 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -165.18 77.45 0.29 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.275 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 14.6 m -160.17 74.24 0.55 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 110.006 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.569 HD23 ' C ' ' A' ' 11' ' ' LEU . 0.3 OUTLIER -60.37 -175.57 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.483 1.114 . . . . 0.0 109.303 -179.985 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 157.85 123.61 0.75 Allowed Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.498 1.124 . . . . 0.0 111.002 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.2 t -172.83 -179.16 2.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 0.756 . . . . 0.0 110.011 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.42 ' O ' ' C ' ' A' ' 15' ' ' LYS . 9.9 mt-30 58.88 171.75 0.07 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.531 1.145 . . . . 0.0 110.288 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.42 ' C ' ' O ' ' A' ' 14' ' ' GLN . 24.5 mttt 39.0 89.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 109.255 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 139.58 -104.17 0.41 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.509 1.131 . . . . 0.0 111.001 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 56.79 61.59 7.33 Favored Glycine 0 CA--C 1.529 0.953 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.698 HD11 ' CD2' ' A' ' 125' ' ' LEU . 7.0 mt -116.73 157.73 17.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.441 0.73 . . . . 0.0 109.311 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' THR . . . . . 0.975 ' HA ' HD12 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 169.68 172.81 0.05 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 110.442 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.464 ' N ' ' OG1' ' A' ' 19' ' ' THR . 0.3 OUTLIER -177.79 168.53 2.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 28.6 p-80 -154.75 136.78 14.65 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.463 1.102 . . . . 0.0 109.608 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 174.9 160.06 22.23 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.472 1.107 . . . . 0.0 111.017 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 23' ' ' TRP . . . . . 0.502 ' CZ2' ' HG3' ' A' ' 63' ' ' GLU . 58.4 m95 -78.81 104.88 9.74 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 107.999 -1.111 . . . . 0.0 107.999 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.766 HD22 ' CD1' ' A' ' 115' ' ' TRP . 4.6 tp -107.19 160.82 15.3 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.535 1.147 . . . . 0.0 109.28 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 25' ' ' TYR . . . . . 0.47 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 57.3 m-85 -113.31 131.42 55.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 110.987 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 5.1 ttpt -111.93 149.17 32.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.321 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -160.38 -176.16 32.17 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.503 1.127 . . . . 0.0 111.046 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 2.1 t30 -117.14 116.5 27.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 0.777 . . . . 0.0 109.352 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -62.53 152.34 35.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 111.051 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 2.1 t30 177.78 140.78 0.08 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -40.33 -73.98 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 0.0 109.989 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -52.66 120.61 5.89 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.491 1.12 . . . . 0.0 109.305 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.428 ' CG2' ' N ' ' A' ' 34' ' ' SER . 0.5 OUTLIER -53.99 -48.73 63.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 0.0 109.281 -179.948 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 34' ' ' SER . . . . . 0.428 ' N ' ' CG2' ' A' ' 33' ' ' ILE . 2.1 m -48.44 -29.81 4.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 110.044 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 15.1 t -93.21 -46.5 13.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.545 1.153 . . . . 0.0 109.331 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.707 ' CG2' HG22 ' A' ' 87' ' ' VAL . 0.5 OUTLIER -45.07 -34.23 2.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.376 -179.984 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 2.7 mtt -81.74 -47.77 12.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.48 1.113 . . . . 0.0 111.029 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 38' ' ' ARG . . . . . 0.451 ' O ' ' CB ' ' A' ' 39' ' ' SER . 10.8 mmt180 46.59 24.65 0.34 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.127 . . . . 0.0 110.337 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 39' ' ' SER . . . . . 0.451 ' CB ' ' O ' ' A' ' 38' ' ' ARG . 1.4 m 81.36 66.91 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.463 1.102 . . . . 0.0 110.027 -179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.711 ' CE1' HD13 ' A' ' 103' ' ' LEU . 0.5 OUTLIER -43.48 122.24 2.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 110.998 -179.982 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -100.04 153.36 19.27 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.521 1.138 . . . . 0.0 109.302 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.47 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 6.1 ttp180 -113.99 137.36 51.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 0.0 110.315 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.95 166.36 29.85 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.328 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 44' ' ' PHE . . . . . 0.534 ' CE1' ' HG2' ' A' ' 63' ' ' GLU . 38.6 t80 -89.49 96.37 10.68 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.135 . . . . 0.0 111.015 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 45' ' ' PHE . . . . . 1.125 ' CD2' HD11 ' A' ' 57' ' ' LEU . 3.5 m-85 -70.71 95.49 1.12 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 111.026 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.49 ' CE1' HD12 ' A' ' 65' ' ' ILE . 3.7 t-160 -107.18 111.0 23.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 109.543 -179.95 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 47' ' ' LEU . . . . . 0.975 HD12 ' HA ' ' A' ' 19' ' ' THR . 1.2 tm? -84.44 143.61 29.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.281 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 48' ' ' ILE . . . . . 0.657 ' H ' HD22 ' A' ' 47' ' ' LEU . 0.1 OUTLIER -146.2 147.19 18.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.496 1.122 . . . . 0.0 109.354 179.978 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 49' ' ' GLN . . . . . 0.586 ' HG3' ' CE1' ' A' ' 55' ' ' TYR . 35.3 tt0 -89.39 112.97 24.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.46 1.1 . . . . 0.0 110.335 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.509 HD21 ' ND2' ' A' ' 56' ' ' ASN . 1.4 mt -56.14 -172.4 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.503 1.127 . . . . 0.0 109.334 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 51' ' ' GLY . . . . . 0.448 ' C ' ' N ' ' A' ' 53' ' ' GLY . . . -83.48 -61.06 1.92 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.532 1.145 . . . . 0.0 110.974 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 52' ' ' ASP . . . . . 0.416 ' C ' ' O ' ' A' ' 51' ' ' GLY . 59.2 m-20 -39.06 -31.12 0.06 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.456 0.739 . . . . 0.0 109.309 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 53' ' ' GLY . . . . . 0.448 ' N ' ' C ' ' A' ' 51' ' ' GLY . . . 131.31 -27.08 3.83 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.484 1.115 . . . . 0.0 111.027 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 54' ' ' SER . . . . . 0.448 ' C ' HD12 ' A' ' 50' ' ' LEU . 3.5 m -62.13 -177.28 0.12 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 0.739 . . . . 0.0 110.0 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 55' ' ' TYR . . . . . 0.607 ' HB2' HG21 ' A' ' 122' ' ' ILE . 32.4 m-85 -129.5 158.45 39.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 110.998 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 56' ' ' ASN . . . . . 0.509 ' ND2' HD21 ' A' ' 50' ' ' LEU . 7.9 m-20 -148.29 124.98 11.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 109.34 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 1.125 HD11 ' CD2' ' A' ' 45' ' ' PHE . 0.7 OUTLIER -91.76 102.84 15.45 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.456 1.098 . . . . 0.0 109.331 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 28.9 p30 -95.03 151.15 19.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 109.275 -179.954 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 59' ' ' PHE . . . . . . . . . . . . . 2.8 p90 -129.03 124.34 34.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.154 . . . . 0.0 110.969 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 60' ' ' TYR . . . . . 0.859 ' CD1' HG22 ' A' ' 65' ' ' ILE . 96.1 m-85 -106.01 144.48 32.67 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.14 . . . . 0.0 111.036 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 1.3 tttm -45.64 -26.95 0.69 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -140.56 -162.49 1.36 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.494 1.121 . . . . 0.0 109.282 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 63' ' ' GLU . . . . . 0.627 ' O ' HG23 ' A' ' 65' ' ' ILE . 7.2 mt-10 -84.33 -33.93 23.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.108 . . . . 0.0 110.311 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 5.5 mtpt -60.47 100.69 0.11 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.507 1.129 . . . . 0.0 109.302 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.859 HG22 ' CD1' ' A' ' 60' ' ' TYR . 0.5 OUTLIER -94.32 -143.45 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.549 1.156 . . . . 0.0 109.312 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 66' ' ' SER . . . . . 0.415 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 1.6 t 79.3 -54.51 0.43 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.469 1.106 . . . . 0.0 110.015 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 14.2 mttt -63.9 -166.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 109.282 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 27.2 mt-10 -79.86 123.48 83.74 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 110.341 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 171.08 19.04 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.52 1.8 . . . . 0.0 110.977 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 1.1 mmtt -78.5 -31.15 47.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 109.287 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -175.49 -149.71 7.52 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.506 1.128 . . . . 0.0 110.996 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 32.9 t 177.34 147.02 0.12 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.55 0.794 . . . . 0.0 110.036 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.866 HG22 HD23 ' A' ' 75' ' ' LEU . 8.4 mt -91.85 128.22 43.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -84.36 77.05 10.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.562 1.164 . . . . 0.0 110.947 -179.951 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 75' ' ' LEU . . . . . 0.866 HD23 HG22 ' A' ' 73' ' ' ILE . 2.3 mt -51.51 -21.91 2.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -64.14 -24.2 67.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.432 1.083 . . . . 0.0 109.275 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 77' ' ' SER . . . . . 0.447 ' O ' ' C ' ' A' ' 78' ' ' CYS . 11.5 m -110.21 -29.27 8.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 109.976 -179.958 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 78' ' ' CYS . . . . . 0.662 ' SG ' HD21 ' A' ' 123' ' ' LEU . 48.9 t -38.9 128.79 1.59 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.435 1.084 . . . . 0.0 108.312 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 20.8 mmm -83.26 -37.67 23.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 111.013 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 159.41 161.37 11.16 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.547 1.155 . . . . 0.0 110.972 179.931 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.933 HG22 ' CD1' ' A' ' 94' ' ' LEU . 35.8 t -95.68 133.2 37.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.462 0.742 . . . . 0.0 109.299 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 0.499 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 35.0 m -107.56 168.57 3.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.465 1.103 . . . . 0.0 109.328 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 35.7 mt-30 -105.99 121.35 43.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 1.09 . . . . 0.0 110.295 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 84' ' ' ASN . . . . . 0.519 HD21 ' HA ' ' A' ' 84' ' ' ASN . 0.0 OUTLIER -106.08 170.58 7.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 109.344 179.978 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 4.5 p30 -151.48 -45.87 0.11 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 109.308 -179.938 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -45.42 -64.03 0.81 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.521 1.138 . . . . 0.0 109.3 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 87' ' ' VAL . . . . . 0.707 HG22 ' CG2' ' A' ' 36' ' ' THR . 20.6 t -43.9 -68.2 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 2.8 mtt-85 -148.06 173.64 12.72 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 0.0 110.319 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 3.4 mmt180 -60.11 -51.63 68.8 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 110.33 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 90' ' ' PHE . . . . . 0.454 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 16.0 m-85 -112.35 77.2 1.03 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.441 1.088 . . . . 0.0 111.025 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -136.49 135.18 38.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.278 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 92' ' ' PHE . . . . . 0.623 ' CD1' ' N ' ' A' ' 92' ' ' PHE . 0.3 OUTLIER -132.38 144.09 50.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.135 . . . . 0.0 111.032 179.951 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 93' ' ' GLU . . . . . 0.499 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 4.0 tt0 -99.13 144.97 27.67 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.448 1.093 . . . . 0.0 110.289 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.933 ' CD1' HG22 ' A' ' 81' ' ' VAL . 2.2 mm? -103.62 100.45 10.29 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.537 1.148 . . . . 0.0 109.344 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.424 ' HE3' HG11 ' A' ' 82' ' ' VAL . 9.3 mmtt -68.61 90.34 0.39 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.163 . . . . 0.0 109.285 -179.951 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 96' ' ' MET . . . . . 0.57 ' HG3' ' CE2' ' A' ' 102' ' ' TYR . 68.3 mmm -90.17 142.7 27.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 111.002 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -98.7 -26.33 14.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 110.306 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 2.6 p-10 -62.83 -21.55 66.01 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.545 1.153 . . . . 0.0 109.261 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 99' ' ' LYS . . . . . . . . . . . . . 5.9 mtmm -156.04 -110.38 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 109.308 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 100' ' ' SER . . . . . 0.413 ' O ' ' O ' ' A' ' 96' ' ' MET . 28.7 t -111.19 -111.16 0.33 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.546 1.154 . . . . 0.0 109.977 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 101' ' ' SER . . . . . 0.428 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 5.8 p -158.38 152.72 24.28 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 110.011 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 102' ' ' TYR . . . . . 0.57 ' CE2' ' HG3' ' A' ' 96' ' ' MET . 50.9 m-85 -106.85 150.72 26.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.136 . . . . 0.0 111.019 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 103' ' ' LEU . . . . . 0.711 HD13 ' CE1' ' A' ' 40' ' ' PHE . 0.4 OUTLIER -103.3 101.45 11.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.294 -180.0 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 104' ' ' LEU . . . . . 0.828 HD22 HD21 ' A' ' 94' ' ' LEU . 3.9 mp -95.4 146.46 24.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 0.0 109.356 179.934 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -160.59 125.33 3.73 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.531 1.144 . . . . 0.0 109.337 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 106' ' ' ALA . . . . . 0.724 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -103.91 172.78 6.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 0.0 109.294 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -82.5 -31.5 29.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.329 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 108' ' ' SER . . . . . 0.554 ' OG ' HG12 ' A' ' 110' ' ' VAL . 28.7 t -125.23 151.57 45.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.014 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 109' ' ' GLU . . . . . . . . . . . . . 4.1 pt-20 -49.64 -41.19 41.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.298 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.688 HG13 ' H ' ' A' ' 111' ' ' GLU . 3.8 p -55.66 -62.3 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 111' ' ' GLU . . . . . 0.724 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 4.9 mt-10 -54.47 -18.83 4.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 110.293 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 112' ' ' MET . . . . . 0.608 ' O ' HD12 ' A' ' 116' ' ' ILE . 2.5 ttp -89.93 -31.87 17.08 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.537 1.148 . . . . 0.0 110.989 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 113' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -86.99 -37.77 17.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.44 1.087 . . . . 0.0 110.271 -179.949 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 114' ' ' GLU . . . . . 0.406 ' HG3' ' O ' ' A' ' 110' ' ' VAL . 1.9 mt-10 -46.03 -67.46 0.28 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.437 1.086 . . . . 0.0 110.264 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 115' ' ' TRP . . . . . 0.766 ' CD1' HD22 ' A' ' 24' ' ' LEU . 89.6 m95 -53.7 -54.92 31.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 0.0 108.034 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 116' ' ' ILE . . . . . 0.608 HD12 ' O ' ' A' ' 112' ' ' MET . 11.0 mt -40.07 -34.7 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 179.938 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 117' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -87.21 -43.05 12.5 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.413 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 118' ' ' ILE . . . . . 0.764 ' O ' HD12 ' A' ' 122' ' ' ILE . 0.9 OUTLIER -60.58 -58.35 7.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.281 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.578 ' N ' HG22 ' A' ' 118' ' ' ILE . 75.4 mt -55.69 -47.5 76.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 109.305 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 120' ' ' ASN . . . . . 0.403 ' O ' ' C ' ' A' ' 121' ' ' LYS . 46.2 m-20 -58.99 -54.39 47.71 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.55 1.156 . . . . 0.0 109.301 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 121' ' ' LYS . . . . . 0.638 ' HB3' HD13 ' A' ' 18' ' ' ILE . 13.8 mttp -40.14 -58.57 1.44 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.275 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 122' ' ' ILE . . . . . 0.764 HD12 ' O ' ' A' ' 118' ' ' ILE . 3.1 mp -59.69 -43.77 92.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 109.315 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 123' ' ' LEU . . . . . 0.662 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -55.92 -56.01 25.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.334 179.964 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 12.9 mt-30 -65.55 -48.3 72.88 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.548 1.155 . . . . 0.0 110.297 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 125' ' ' LEU . . . . . 0.698 ' CD2' HD11 ' A' ' 18' ' ' ILE . 0.1 OUTLIER -57.63 -33.15 67.97 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.136 . . . . 0.0 109.33 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 126' ' ' ASN . . . . . 0.436 ' N ' ' O ' ' A' ' 122' ' ' ILE . 1.6 m-20 -59.56 -40.59 87.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.474 1.108 . . . . 0.0 109.321 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 5.4 t80 -66.23 -47.85 72.45 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.109 . . . . 0.0 111.002 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 5.1 mt-10 -67.61 -24.03 65.43 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 110.303 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -71.23 -36.04 71.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 109.29 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -59.57 -51.04 71.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.503 1.127 . . . . 0.0 109.316 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 18.1 mmt -67.11 -24.43 65.93 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 111.038 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -78.92 -40.58 31.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 110.278 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 133' ' ' GLU . . . . . . . . . . . . . 24.9 mt-10 -73.92 -38.71 64.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 110.321 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 1.8 ttpt -46.48 -48.02 19.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 109.312 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -106.32 56.19 0.66 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.454 1.096 . . . . 0.0 110.299 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 14.5 t30 -128.16 89.26 2.89 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.315 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -141.26 55.12 0.62 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.523 1.14 . . . . 0.0 111.012 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 4.0 t0 -164.21 169.37 17.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 0.766 . . . . 0.0 109.351 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 47.6 t -71.54 -73.0 0.19 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.444 1.09 . . . . 0.0 110.012 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER 66.87 108.42 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.097 . . . . 0.0 109.603 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -99.7 -171.54 2.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.108 . . . . 0.0 110.295 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -148.8 -61.23 0.23 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 1.137 . . . . 0.0 109.271 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 60.97 166.42 0.09 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 0.0 109.304 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 9.6 tp10 -163.37 118.83 1.69 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 110.287 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 25.5 m -100.55 162.88 12.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 110.011 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . 177.64 109.94 0.26 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.472 1.108 . . . . 0.0 110.994 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 159.76 40.91 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.491 1.785 . . . . 0.0 110.974 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 26.2 t -176.33 147.02 0.67 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 110.026 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -98.37 147.87 24.26 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 109.964 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.005 0 O-C-N 124.457 1.098 . . . . 0.0 111.01 179.959 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.965 0 N-CA-C 110.991 -0.844 . . . . 0.0 110.991 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 23.1 m 62.95 148.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 0.748 . . . . 0.0 109.993 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 70.0 p -156.07 166.82 32.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 110.009 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 87.67 153.37 25.19 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.524 1.14 . . . . 0.0 110.991 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 39.4 t -147.59 155.2 41.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 0.776 . . . . 0.0 109.978 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 88.2 p -172.72 152.45 2.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.573 1.171 . . . . 0.0 109.989 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 92.5 -62.43 2.37 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.533 1.146 . . . . 0.0 111.019 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . 61.66 64.28 1.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 0.739 . . . . 0.0 109.287 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . 62.58 104.7 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.461 1.1 . . . . 0.0 109.293 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 34.8 p -166.6 79.5 0.23 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 109.998 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 3.4 tp -113.47 134.45 54.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.319 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 120.8 132.09 4.17 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.507 1.13 . . . . 0.0 111.007 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 9.0 t -167.49 115.95 0.79 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 0.786 . . . . 0.0 109.988 -179.952 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 59.2 mm-40 -144.94 134.04 22.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 110.277 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 6.6 mttp -135.95 95.2 3.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.341 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 142.0 -106.41 0.45 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.466 1.104 . . . . 0.0 110.975 -179.948 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 71.95 176.24 26.29 Favored Glycine 0 CA--C 1.53 0.976 0 N-CA-C 110.97 -0.852 . . . . 0.0 110.97 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.717 HG22 ' H ' ' A' ' 19' ' ' THR . 1.4 mt -107.95 -171.73 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.437 0.728 . . . . 0.0 109.343 179.935 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' THR . . . . . 0.809 ' HA ' HD23 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 170.23 170.98 0.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 110.44 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.561 ' HG2' ' CZ2' ' A' ' 115' ' ' TRP . 3.3 tttp 175.11 146.99 0.08 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.309 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 21' ' ' HIS . . . . . 0.498 ' N ' ' HG3' ' A' ' 20' ' ' LYS . 11.3 p-80 -143.3 169.72 17.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.583 1.177 . . . . 0.0 109.581 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 141.38 -179.45 19.55 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.51 1.131 . . . . 0.0 111.022 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 51.9 m95 -102.9 134.68 45.92 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 107.963 -1.125 . . . . 0.0 107.963 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.716 HD11 ' CD1' ' A' ' 115' ' ' TRP . 7.0 mt -126.1 -179.8 4.88 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.551 1.157 . . . . 0.0 109.282 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 25' ' ' TYR . . . . . 0.603 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 3.6 m-85 -120.63 94.77 4.47 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 111.023 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 3.3 ttpt -78.65 149.85 32.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -128.04 -157.88 9.52 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.503 1.127 . . . . 0.0 111.02 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 5.5 t-20 -115.85 -40.79 3.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 0.76 . . . . 0.0 109.303 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER 70.05 132.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 1.12 . . . . 0.0 111.009 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER 177.7 164.3 0.62 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 0.0 109.285 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 58.2 m -42.45 -65.61 0.45 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.118 . . . . 0.0 110.02 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -57.63 129.33 41.38 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.112 . . . . 0.0 109.278 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.433 ' CG2' ' N ' ' A' ' 34' ' ' SER . 0.3 OUTLIER -65.84 -49.57 76.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.438 1.086 . . . . 0.0 109.343 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 34' ' ' SER . . . . . 0.433 ' N ' ' CG2' ' A' ' 33' ' ' ILE . 7.5 m -50.5 -24.07 2.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.956 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.406 HG13 ' CZ ' ' A' ' 38' ' ' ARG . 99.2 t -93.67 -47.18 13.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.297 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.69 ' CG2' HG11 ' A' ' 87' ' ' VAL . 0.5 OUTLIER -39.79 -48.93 2.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.544 1.152 . . . . 0.0 110.373 -179.961 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 37' ' ' MET . . . . . 0.412 ' N ' ' CG2' ' A' ' 36' ' ' THR . 3.4 mtt -72.85 -43.44 62.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.452 1.095 . . . . 0.0 111.009 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 38' ' ' ARG . . . . . 0.406 ' CZ ' HG13 ' A' ' 35' ' ' VAL . 5.3 mmt-85 38.51 55.41 1.86 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.547 1.154 . . . . 0.0 110.312 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 39' ' ' SER . . . . . 0.414 ' O ' ' C ' ' A' ' 40' ' ' PHE . 3.7 m 42.13 74.07 0.12 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 110.003 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.559 ' CZ ' HD22 ' A' ' 103' ' ' LEU . 15.2 m-85 -36.29 122.36 0.73 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 111.004 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -93.26 130.49 38.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.1 . . . . 0.0 109.336 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.403 ' HA ' ' O ' ' A' ' 24' ' ' LEU . 0.9 OUTLIER -80.28 117.04 20.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 110.287 -179.947 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 1.3 mmt-85 -137.61 152.44 49.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 110.267 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 44' ' ' PHE . . . . . 0.588 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 6.5 t80 -80.57 128.71 33.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 110.998 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 45' ' ' PHE . . . . . 0.511 ' CZ ' HD22 ' A' ' 104' ' ' LEU . 25.0 m-85 -114.11 110.9 20.73 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 110.96 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.525 ' O ' HD12 ' A' ' 57' ' ' LEU . 1.5 t-80 -106.92 140.01 40.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.126 . . . . 0.0 109.623 179.954 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 47' ' ' LEU . . . . . 0.809 HD23 ' HA ' ' A' ' 19' ' ' THR . 63.0 tp -102.97 131.67 49.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.125 . . . . 0.0 109.316 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 48' ' ' ILE . . . . . 0.439 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -137.78 145.22 29.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 109.274 179.995 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 49' ' ' GLN . . . . . 0.578 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 49.7 tt0 -84.41 132.86 34.53 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 110.312 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.564 HD11 ' ND2' ' A' ' 56' ' ' ASN . 1.6 mm? -54.43 -170.5 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 0.0 109.3 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 51' ' ' GLY . . . . . 0.519 ' C ' ' O ' ' A' ' 50' ' ' LEU . . . -27.25 -53.93 0.09 OUTLIER Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.49 1.119 . . . . 0.0 110.993 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 1.6 t70 175.74 71.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 0.772 . . . . 0.0 109.289 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 168.74 -86.18 0.09 OUTLIER Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.471 1.107 . . . . 0.0 110.987 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 54' ' ' SER . . . . . 0.499 ' C ' HD23 ' A' ' 50' ' ' LEU . 57.8 m -62.18 169.04 2.97 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.48 0.753 . . . . 0.0 109.999 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 55' ' ' TYR . . . . . 0.578 ' CE1' ' HB2' ' A' ' 49' ' ' GLN . 1.8 m-85 -122.8 164.67 17.94 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.149 . . . . 0.0 111.02 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 56' ' ' ASN . . . . . 0.564 ' ND2' HD11 ' A' ' 50' ' ' LEU . 7.1 m-20 -154.76 129.7 9.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.548 1.155 . . . . 0.0 109.254 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.525 HD12 ' O ' ' A' ' 46' ' ' HIS . 60.2 tp -93.35 102.15 14.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.303 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 1.3 m-20 -98.92 123.74 43.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.279 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 59' ' ' PHE . . . . . 0.558 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 19.4 p90 -102.57 137.66 40.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 111.002 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 60' ' ' TYR . . . . . 0.717 ' CG ' HG22 ' A' ' 65' ' ' ILE . 13.0 m-85 -117.97 163.34 16.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 111.013 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -64.01 -30.86 71.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.116 . . . . 0.0 109.313 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -139.81 -166.74 2.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 63' ' ' GLU . . . . . 0.612 ' O ' HG23 ' A' ' 65' ' ' ILE . 4.4 mt-10 -73.57 -31.84 63.83 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 110.255 -179.937 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -60.27 112.15 1.82 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.125 . . . . 0.0 109.311 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.717 HG22 ' CG ' ' A' ' 60' ' ' TYR . 0.6 OUTLIER -116.42 -143.62 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.555 1.159 . . . . 0.0 109.254 -179.968 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 66' ' ' SER . . . . . 0.422 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 3.6 t 80.01 -52.81 0.38 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 110.039 -179.922 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 16.2 mttt -69.48 -162.6 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.29 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 8.4 mt-10 -80.04 119.42 76.54 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.135 . . . . 0.0 110.289 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 69' ' ' PRO . . . . . 0.451 ' HB3' ' CZ ' ' A' ' 60' ' ' TYR . 18.4 Cg_endo -75.02 177.11 9.03 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.485 1.781 . . . . 0.0 111.011 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -75.58 -27.69 58.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 109.306 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.558 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -175.3 -155.8 13.32 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.463 1.102 . . . . 0.0 111.035 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 30.8 t -174.02 146.36 1.17 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 0.768 . . . . 0.0 109.993 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.804 HG22 HD23 ' A' ' 75' ' ' LEU . 14.0 mt -96.19 121.16 46.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 4.2 m-85 -78.09 81.27 4.49 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.529 1.143 . . . . 0.0 111.049 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 75' ' ' LEU . . . . . 0.804 HD23 HG22 ' A' ' 73' ' ' ILE . 3.7 mt -54.87 -19.52 6.75 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.331 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 29.4 t0 -65.58 -33.0 74.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.282 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 1.4 m -99.11 -21.38 16.19 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.469 1.105 . . . . 0.0 109.996 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 78' ' ' CYS . . . . . 0.859 ' SG ' HD21 ' A' ' 123' ' ' LEU . 49.9 t -52.03 129.51 27.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.142 . . . . 0.0 108.283 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 2.7 mtt -92.17 -42.81 9.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 111.017 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 80' ' ' GLY . . . . . 0.448 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 175.08 167.87 34.89 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.474 1.109 . . . . 0.0 110.985 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.983 HG22 HD12 ' A' ' 94' ' ' LEU . 56.2 t -103.05 132.55 49.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.486 0.756 . . . . 0.0 109.308 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 0.493 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 29.7 m -109.03 168.48 3.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 28.6 mt-30 -120.39 103.66 9.38 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 0.0 110.27 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 84' ' ' ASN . . . . . 0.497 ' ND2' HG13 ' A' ' 87' ' ' VAL . 10.5 t-20 -70.98 -67.58 0.5 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.446 1.091 . . . . 0.0 109.282 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 1.6 t-20 66.74 9.18 6.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.13 . . . . 0.0 109.279 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 9.4 mmtt -99.96 -48.07 4.8 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 109.313 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 87' ' ' VAL . . . . . 0.69 HG11 ' CG2' ' A' ' 36' ' ' THR . 24.1 m -73.16 -55.06 13.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 109.324 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 88' ' ' ARG . . . . . 0.571 ' N ' HG23 ' A' ' 87' ' ' VAL . 0.7 OUTLIER -130.04 145.09 51.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.112 . . . . 0.0 110.314 179.954 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -47.23 -28.88 2.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 110.314 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 90' ' ' PHE . . . . . 0.461 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 13.5 m-85 -138.31 69.77 1.38 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.102 . . . . 0.0 110.943 -179.943 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 91' ' ' ALA . . . . . 0.431 ' HB2' ' HB2' ' A' ' 88' ' ' ARG . . . -126.1 129.17 48.56 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.476 1.11 . . . . 0.0 109.34 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 92' ' ' PHE . . . . . 0.564 ' CE2' ' HB2' ' A' ' 104' ' ' LEU . 2.2 p90 -124.17 145.33 49.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 111.01 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 93' ' ' GLU . . . . . 0.493 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 1.1 tt0 -104.18 142.4 34.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.142 . . . . 0.0 110.308 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.983 HD12 HG22 ' A' ' 81' ' ' VAL . 1.2 mm? -102.49 97.36 7.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.28 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 21.1 mmtt -68.83 121.32 16.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 96' ' ' MET . . . . . 0.592 ' SD ' ' CE2' ' A' ' 102' ' ' TYR . 1.4 mtp -101.61 -177.7 3.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 0.0 110.997 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -106.64 -36.79 6.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 110.281 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -139.75 24.97 2.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 109.317 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 99' ' ' LYS . . . . . 0.45 ' O ' ' C ' ' A' ' 100' ' ' SER . 8.6 mtmt -146.82 54.23 1.1 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.48 1.112 . . . . 0.0 109.288 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 100' ' ' SER . . . . . 0.45 ' C ' ' O ' ' A' ' 99' ' ' LYS . 37.1 t 35.08 -118.66 0.1 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 110.02 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 101' ' ' SER . . . . . 0.517 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.7 OUTLIER -164.29 142.43 7.04 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 110.039 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 102' ' ' TYR . . . . . 0.726 ' HB2' HD23 ' A' ' 94' ' ' LEU . 50.0 m-85 -90.4 167.0 12.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 111.035 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 103' ' ' LEU . . . . . 0.559 HD22 ' CZ ' ' A' ' 40' ' ' PHE . 0.3 OUTLIER -129.45 101.68 6.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.12 . . . . 0.0 109.273 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 104' ' ' LEU . . . . . 0.792 ' CD1' HD21 ' A' ' 94' ' ' LEU . 16.1 mt -107.26 166.71 10.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 0.0 109.28 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 105' ' ' ALA . . . . . 0.603 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -162.98 137.91 6.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.319 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 106' ' ' ALA . . . . . 0.778 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -105.56 170.58 7.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.305 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -80.85 -32.96 34.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.308 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 72.7 m -126.91 148.72 50.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.143 . . . . 0.0 110.028 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 109' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -44.77 -40.92 6.48 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.495 1.122 . . . . 0.0 110.301 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.673 HG13 ' H ' ' A' ' 111' ' ' GLU . 4.7 p -56.97 -61.51 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 109.337 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 111' ' ' GLU . . . . . 0.778 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 6.1 mt-10 -54.33 -18.59 4.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 110.286 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 112' ' ' MET . . . . . 0.676 ' O ' HD12 ' A' ' 116' ' ' ILE . 3.7 ttp -90.36 -32.18 16.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 111.032 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 113' ' ' GLU . . . . . . . . . . . . . 12.2 pt-20 -84.85 -34.05 22.72 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 110.266 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 114' ' ' GLU . . . . . 0.449 ' CB ' ' HE2' ' A' ' 20' ' ' LYS . 2.2 mt-10 -50.43 -65.94 0.47 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.584 1.177 . . . . 0.0 110.292 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 115' ' ' TRP . . . . . 0.716 ' CD1' HD11 ' A' ' 24' ' ' LEU . 97.7 m95 -53.09 -48.51 67.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 108.052 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 116' ' ' ILE . . . . . 0.676 HD12 ' O ' ' A' ' 112' ' ' MET . 12.2 mt -48.22 -28.14 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.273 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 117' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -90.29 -37.29 14.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 110.367 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 118' ' ' ILE . . . . . 0.881 HG22 HD12 ' A' ' 119' ' ' LEU . 0.7 OUTLIER -68.64 -53.49 27.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.475 1.109 . . . . 0.0 109.248 -179.979 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.881 HD12 HG22 ' A' ' 118' ' ' ILE . 10.4 mp -57.89 -49.03 78.11 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 109.305 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 120' ' ' ASN . . . . . 0.461 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 55.7 m-20 -61.36 -27.79 68.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.312 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -66.21 -60.07 3.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 122' ' ' ILE . . . . . 0.838 HD12 ' O ' ' A' ' 118' ' ' ILE . 4.7 mp -62.9 -21.49 28.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 109.295 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 123' ' ' LEU . . . . . 0.859 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -78.76 -53.9 6.65 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.134 . . . . 0.0 109.317 -179.984 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 14.0 mm-40 -66.88 -39.22 87.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 110.287 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 125' ' ' LEU . . . . . 0.695 ' CD2' HD11 ' A' ' 18' ' ' ILE . 0.6 OUTLIER -66.93 -39.85 87.44 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.51 1.131 . . . . 0.0 109.268 -179.962 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 126' ' ' ASN . . . . . 0.443 ' ND2' ' O ' ' A' ' 122' ' ' ILE . 1.5 m-20 -51.6 -35.98 43.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 0.0 109.342 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 127' ' ' PHE . . . . . 0.596 ' CE1' ' HA ' ' A' ' 147' ' ' PRO . 2.1 t80 -67.49 -40.37 85.23 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.49 1.119 . . . . 0.0 111.002 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 5.6 mt-10 -78.66 -23.52 45.68 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.13 . . . . 0.0 110.293 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -71.37 -37.86 71.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 109.34 179.961 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 130' ' ' ALA . . . . . 0.667 ' HB1' ' OD1' ' A' ' 142' ' ' ASP . . . -60.33 -48.04 83.44 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 109.266 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 17.7 mmt -70.37 -28.81 65.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 111.049 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -75.82 -37.48 59.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.243 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 133' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -71.71 -29.8 64.95 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.113 . . . . 0.0 110.341 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 20.5 mmmt -51.31 -49.29 61.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.1 . . . . 0.0 109.317 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 1.7 mmt180 -97.51 44.6 1.04 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 110.274 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 43.2 t30 -172.24 91.9 0.12 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.156 . . . . 0.0 109.269 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . 51.79 83.42 0.03 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.475 1.109 . . . . 0.0 110.992 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 5.7 p-10 -144.65 172.24 13.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 0.754 . . . . 0.0 109.276 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 32.1 t -131.04 -60.29 0.97 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.964 -179.938 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER 176.5 173.29 0.4 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.104 . . . . 0.0 109.614 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 72.17 70.71 0.15 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.552 1.157 . . . . 0.0 110.293 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 142' ' ' ASP . . . . . 0.667 ' OD1' ' HB1' ' A' ' 130' ' ' ALA . 9.2 t0 176.85 83.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.141 . . . . 0.0 109.272 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 6.9 p-10 -171.47 108.28 0.26 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.108 . . . . 0.0 109.307 -179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -123.91 65.98 1.04 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 110.269 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 25.5 t 64.9 175.4 0.2 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 110.02 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -69.66 156.09 53.42 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.496 1.122 . . . . 0.0 110.998 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 147' ' ' PRO . . . . . 0.596 ' HA ' ' CE1' ' A' ' 127' ' ' PHE . 18.3 Cg_endo -75.04 -65.49 0.03 OUTLIER 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.512 1.796 . . . . 0.0 110.961 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 55.06 92.85 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.115 . . . . 0.0 110.059 -179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 16.8 m -97.9 143.7 28.22 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 109.991 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.98 0 O-C-N 124.566 1.166 . . . . 0.0 111.017 179.982 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.024 0 N-CA-C 111.006 -0.838 . . . . 0.0 111.006 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 5.7 m -92.8 103.2 15.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 0.764 . . . . 0.0 109.948 -179.94 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 58.64 174.5 0.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 110.004 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 158.65 73.56 0.02 OUTLIER Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.495 1.122 . . . . 0.0 110.996 -179.935 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 21.1 m -96.93 -70.46 0.72 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 0.764 . . . . 0.0 110.014 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.9 t -171.12 165.45 7.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.432 1.083 . . . . 0.0 110.011 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -149.37 143.89 11.4 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.555 1.159 . . . . 0.0 111.003 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . 63.32 142.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.539 0.787 . . . . 0.0 109.294 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -174.79 168.15 3.64 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.495 1.122 . . . . 0.0 109.31 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.8 t 60.21 52.9 4.69 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 0.0 109.978 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.9 mt -105.2 161.76 13.99 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.536 1.148 . . . . 0.0 109.269 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 103.69 118.97 4.54 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.433 1.083 . . . . 0.0 110.962 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 15.9 m -165.7 165.21 18.78 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.492 0.76 . . . . 0.0 109.969 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 15.8 tt0 -90.41 20.41 4.53 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.444 1.09 . . . . 0.0 110.332 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 10.8 mmmt -100.53 88.05 3.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 109.349 179.936 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 153.49 132.42 1.71 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.428 1.08 . . . . 0.0 110.983 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -153.63 64.8 0.34 Allowed Glycine 0 CA--C 1.53 0.972 0 N-CA-C 111.036 -0.825 . . . . 0.0 111.036 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.769 HD11 ' CD2' ' A' ' 125' ' ' LEU . 0.5 OUTLIER -105.58 -177.22 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.469 0.746 . . . . 0.0 109.326 -179.98 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 19' ' ' THR . . . . . 0.755 ' H ' HG22 ' A' ' 18' ' ' ILE . 0.0 OUTLIER 169.82 171.1 0.05 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 110.416 179.985 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.54 ' CB ' ' O ' ' A' ' 19' ' ' THR . 19.4 tttp 161.3 159.19 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 109.284 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 21' ' ' HIS . . . . . 0.422 ' N ' ' CG ' ' A' ' 20' ' ' LYS . 12.2 p-80 -140.2 169.04 18.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.13 . . . . 0.0 109.611 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 148.6 149.8 5.06 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.454 1.096 . . . . 0.0 111.022 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' TRP . . . . . 0.419 ' CH2' ' HA ' ' A' ' 62' ' ' ASP . 24.6 m95 -78.4 137.89 38.23 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 108.007 -1.109 . . . . 0.0 108.007 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.961 HD11 ' CD1' ' A' ' 115' ' ' TRP . 7.5 mt -127.9 -176.55 3.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.447 1.092 . . . . 0.0 109.313 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 25' ' ' TYR . . . . . 0.823 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 22.5 m-85 -121.32 87.96 2.85 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.479 1.112 . . . . 0.0 110.985 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 10.9 ttpt -75.36 154.56 37.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 1.132 . . . . 0.0 109.297 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -155.45 168.68 33.23 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.51 1.131 . . . . 0.0 110.983 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 6.9 t30 -77.61 -42.36 35.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 0.752 . . . . 0.0 109.307 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.472 ' CG ' ' HB2' ' A' ' 103' ' ' LEU . 0.0 OUTLIER 64.8 110.19 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 111.022 -179.96 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 58.6 t30 -157.62 162.44 38.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.105 . . . . 0.0 109.261 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -42.33 -56.23 3.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 110.03 179.95 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -66.11 124.72 23.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.549 1.156 . . . . 0.0 109.344 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.438 ' CG2' ' N ' ' A' ' 34' ' ' SER . 0.2 OUTLIER -61.89 -49.67 83.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.155 . . . . 0.0 109.305 -179.999 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 34' ' ' SER . . . . . 0.438 ' N ' ' CG2' ' A' ' 33' ' ' ILE . 0.5 OUTLIER -45.93 -29.35 1.38 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 110.027 179.998 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.441 ' O ' ' N ' ' A' ' 37' ' ' MET . 41.7 t -93.97 -48.77 13.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.559 1.162 . . . . 0.0 109.345 179.942 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -39.54 -28.89 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.127 . . . . 0.0 110.411 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 37' ' ' MET . . . . . 0.441 ' N ' ' O ' ' A' ' 35' ' ' VAL . 9.0 mtt -92.19 -46.55 7.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.47 1.107 . . . . 0.0 110.98 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 38' ' ' ARG . . . . . . . . . . . . . 11.8 mmt180 38.79 50.19 1.62 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 0.0 110.314 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 39' ' ' SER . . . . . 0.43 ' O ' ' N ' ' A' ' 41' ' ' LYS . 4.1 m 61.89 69.91 0.61 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 109.99 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.492 ' CE1' HG11 ' A' ' 87' ' ' VAL . 0.6 OUTLIER -37.88 96.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.494 1.121 . . . . 0.0 110.979 179.979 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.43 ' N ' ' O ' ' A' ' 39' ' ' SER . 13.1 tptm -99.07 141.17 32.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 109.306 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.431 ' HA ' ' O ' ' A' ' 24' ' ' LEU . 0.1 OUTLIER -102.64 153.55 20.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 110.312 179.967 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 5.4 mtt-85 -148.88 165.8 30.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 110.315 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 44' ' ' PHE . . . . . 0.561 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 25.9 t80 -84.92 100.59 11.71 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 110.981 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 45' ' ' PHE . . . . . 1.031 ' CD2' HD11 ' A' ' 57' ' ' LEU . 2.7 m-85 -80.28 105.91 11.9 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.129 . . . . 0.0 110.997 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 2.0 t-160 -117.68 116.86 27.89 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.508 1.13 . . . . 0.0 109.575 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 47' ' ' LEU . . . . . 0.592 HD21 ' HD2' ' A' ' 55' ' ' TYR . 52.3 tp -81.51 132.94 35.33 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.551 1.157 . . . . 0.0 109.274 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 48' ' ' ILE . . . . . 0.442 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -133.7 145.42 33.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.099 . . . . 0.0 109.351 179.975 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 49' ' ' GLN . . . . . 0.513 ' HG3' ' CE1' ' A' ' 55' ' ' TYR . 49.3 tt0 -91.91 117.92 30.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.533 1.146 . . . . 0.0 110.26 -179.949 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.577 HD21 ' HB2' ' A' ' 56' ' ' ASN . 1.9 mm? -60.76 175.65 0.46 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.531 1.145 . . . . 0.0 109.326 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -70.55 -57.5 6.57 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.49 1.118 . . . . 0.0 111.023 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -42.0 -36.49 1.13 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 0.752 . . . . 0.0 109.267 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 133.93 -21.56 3.93 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.514 1.134 . . . . 0.0 111.038 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 68.8 m -62.77 -177.63 0.16 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 0.768 . . . . 0.0 110.009 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 55' ' ' TYR . . . . . 0.592 ' HD2' HD21 ' A' ' 47' ' ' LEU . 1.9 m-85 -128.14 158.85 36.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 110.982 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 56' ' ' ASN . . . . . 0.577 ' HB2' HD21 ' A' ' 50' ' ' LEU . 4.9 m-20 -155.92 127.84 7.46 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.113 . . . . 0.0 109.308 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 1.031 HD11 ' CD2' ' A' ' 45' ' ' PHE . 1.5 tm? -91.83 102.4 14.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.133 . . . . 0.0 109.344 179.95 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 4.9 m-20 -95.6 128.15 42.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.297 -179.965 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 59' ' ' PHE . . . . . 0.524 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 13.4 p90 -105.44 129.13 53.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 110.976 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 60' ' ' TYR . . . . . 0.456 ' CD1' HG22 ' A' ' 65' ' ' ILE . 68.9 m-85 -108.51 172.41 6.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 110.97 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 10.4 pttt -72.22 -28.79 63.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.286 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 62' ' ' ASP . . . . . 0.419 ' HA ' ' CH2' ' A' ' 23' ' ' TRP . 4.3 m-20 -143.77 -165.6 2.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 109.26 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 63' ' ' GLU . . . . . 0.561 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 5.3 mt-10 -77.61 -35.14 53.1 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 110.3 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.22 102.92 0.43 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.269 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.516 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.5 OUTLIER -94.28 -143.14 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 0.0 109.311 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 66' ' ' SER . . . . . 0.444 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 1.1 t 81.21 -51.71 0.29 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 109.984 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 10.1 mttm -65.15 -170.21 0.05 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.469 1.106 . . . . 0.0 109.291 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 22.7 mt-10 -76.8 123.63 87.52 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.135 . . . . 0.0 110.326 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 153.25 41.59 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.495 1.787 . . . . 0.0 110.948 -179.947 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 1.1 mmtt -62.03 -33.43 74.36 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.271 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.524 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -175.97 -156.79 15.72 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.496 1.123 . . . . 0.0 111.009 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 31.3 t -169.02 143.45 3.06 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.508 0.77 . . . . 0.0 110.056 -179.952 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.986 HD12 HD12 ' A' ' 57' ' ' LEU . 15.1 mt -92.04 101.12 12.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 109.355 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 25.4 m-85 -60.55 79.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.994 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 75' ' ' LEU . . . . . 0.859 HD23 HG22 ' A' ' 73' ' ' ILE . 8.6 mt -58.27 -16.91 15.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 1.09 . . . . 0.0 109.28 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -71.58 -13.76 61.88 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.293 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -115.73 -34.51 4.8 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.512 1.132 . . . . 0.0 109.991 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 78' ' ' CYS . . . . . 0.435 ' HB3' HD11 ' A' ' 123' ' ' LEU . 1.7 t -43.27 126.31 4.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 108.277 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 4.8 mtp -85.4 -27.02 26.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.459 1.099 . . . . 0.0 111.03 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 80' ' ' GLY . . . . . 0.579 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 161.79 168.97 24.46 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.533 1.146 . . . . 0.0 110.993 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.822 HG22 HD13 ' A' ' 94' ' ' LEU . 21.4 t -101.61 134.21 42.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.534 0.785 . . . . 0.0 109.293 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 0.557 HG22 ' O ' ' A' ' 93' ' ' GLU . 34.7 m -111.94 163.15 9.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 109.32 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 41.7 mt-30 -98.6 121.12 40.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 110.28 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 84' ' ' ASN . . . . . . . . . . . . . 7.6 t-20 -115.06 88.91 2.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 0.0 109.271 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 3.7 m120 -96.57 17.61 15.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.136 . . . . 0.0 109.291 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 4.3 mmtt -85.05 -63.27 1.36 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.098 . . . . 0.0 109.268 -179.976 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 87' ' ' VAL . . . . . 0.492 HG11 ' CE1' ' A' ' 40' ' ' PHE . 61.0 t -64.46 -78.05 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -109.04 153.37 23.73 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 110.292 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.29 -58.32 6.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 110.328 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 90' ' ' PHE . . . . . 0.438 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 14.2 m-85 -104.08 79.47 1.62 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 110.984 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -139.64 130.72 26.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.113 . . . . 0.0 109.309 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 92' ' ' PHE . . . . . 0.765 ' HB3' HD11 ' A' ' 116' ' ' ILE . 2.1 p90 -126.56 146.26 50.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 110.975 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 93' ' ' GLU . . . . . 0.557 ' O ' HG22 ' A' ' 82' ' ' VAL . 0.9 OUTLIER -103.74 140.75 37.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 110.332 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.822 HD13 HG22 ' A' ' 81' ' ' VAL . 1.3 mm? -98.15 102.06 13.71 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.473 1.108 . . . . 0.0 109.326 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 20.1 mmtt -69.93 127.49 33.07 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.489 1.118 . . . . 0.0 109.281 -179.944 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 96' ' ' MET . . . . . 0.601 ' SD ' ' CE2' ' A' ' 102' ' ' TYR . 1.1 mtp -108.32 178.02 4.62 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.549 1.156 . . . . 0.0 111.013 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -113.63 -17.14 12.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 110.29 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 32.7 m-20 -92.21 25.14 3.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 109.261 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 99' ' ' LYS . . . . . 0.497 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.0 OUTLIER 64.36 92.03 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.309 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 100' ' ' SER . . . . . 0.497 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 0.4 OUTLIER 160.0 167.58 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.533 1.146 . . . . 0.0 110.024 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 101' ' ' SER . . . . . 0.4 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 2.3 p -164.52 149.74 10.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.1 . . . . 0.0 110.015 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 102' ' ' TYR . . . . . 0.76 ' CE2' HG23 ' A' ' 73' ' ' ILE . 20.8 m-85 -109.26 133.12 53.44 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.113 . . . . 0.0 111.041 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 103' ' ' LEU . . . . . 0.472 ' HB2' ' CG ' ' A' ' 29' ' ' MET . 56.8 tp -90.08 94.55 9.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.262 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 104' ' ' LEU . . . . . 0.67 HD22 ' CZ ' ' A' ' 45' ' ' PHE . 25.5 mt -94.03 152.79 18.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.122 . . . . 0.0 109.304 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 105' ' ' ALA . . . . . 0.823 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -163.88 130.1 3.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.105 . . . . 0.0 109.322 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 106' ' ' ALA . . . . . 0.802 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -100.68 176.49 5.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 109.325 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -82.76 -31.03 28.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 109.325 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 18.8 m -131.68 157.1 44.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.142 . . . . 0.0 110.027 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 109' ' ' GLU . . . . . 0.413 ' O ' ' N ' ' A' ' 113' ' ' GLU . 0.0 OUTLIER -47.08 -46.02 22.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 110.318 -179.986 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.748 HG13 ' H ' ' A' ' 111' ' ' GLU . 2.6 p -54.47 -65.24 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 111' ' ' GLU . . . . . 0.802 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 5.3 mt-10 -50.28 -21.9 1.56 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 110.308 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 112' ' ' MET . . . . . 0.438 ' SD ' ' HA ' ' A' ' 90' ' ' PHE . 3.3 ttp -88.07 -32.25 18.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.555 1.159 . . . . 0.0 110.992 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 113' ' ' GLU . . . . . 0.413 ' N ' ' O ' ' A' ' 109' ' ' GLU . 7.8 pt-20 -84.81 -36.49 21.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 110.255 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 114' ' ' GLU . . . . . 0.434 ' CB ' ' HE2' ' A' ' 20' ' ' LYS . 5.1 mt-10 -52.13 -56.37 14.95 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.498 1.124 . . . . 0.0 110.259 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 115' ' ' TRP . . . . . 0.961 ' CD1' HD11 ' A' ' 24' ' ' LEU . 81.3 m95 -64.41 -55.87 18.11 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.554 1.159 . . . . 0.0 108.044 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 116' ' ' ILE . . . . . 0.765 HD11 ' HB3' ' A' ' 92' ' ' PHE . 12.0 mt -39.43 -29.81 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.289 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 117' ' ' THR . . . . . 0.679 ' O ' ' N ' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -85.99 -61.22 1.8 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 110.405 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 118' ' ' ILE . . . . . 0.521 ' O ' HD12 ' A' ' 122' ' ' ILE . 1.1 mp -44.37 -49.05 2.24 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.519 1.137 . . . . 0.0 109.355 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.647 HD13 HD11 ' A' ' 94' ' ' LEU . 63.1 mt -60.36 -58.59 7.87 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.104 . . . . 0.0 109.313 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 120' ' ' ASN . . . . . 0.656 ' OD1' ' C ' ' A' ' 120' ' ' ASN . 13.7 p30 -66.75 -8.83 30.94 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 121' ' ' LYS . . . . . 0.679 ' N ' ' O ' ' A' ' 117' ' ' THR . 18.5 tptt -77.31 -52.57 8.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.122 . . . . 0.0 109.302 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 122' ' ' ILE . . . . . 0.521 HD12 ' O ' ' A' ' 118' ' ' ILE . 3.4 mp -68.62 -20.67 25.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.562 1.164 . . . . 0.0 109.328 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 123' ' ' LEU . . . . . 0.579 HD23 ' HA2' ' A' ' 80' ' ' GLY . 0.1 OUTLIER -73.57 -56.76 4.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.328 179.966 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 81.1 mm-40 -63.68 -31.03 72.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 110.296 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 125' ' ' LEU . . . . . 0.769 ' CD2' HD11 ' A' ' 18' ' ' ILE . 7.5 mp -75.75 -37.54 59.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.128 . . . . 0.0 109.31 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 3.9 m-20 -61.81 -23.21 66.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 109.295 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 127' ' ' PHE . . . . . 0.434 ' C ' ' CD1' ' A' ' 127' ' ' PHE . 4.3 t80 -73.76 -51.37 16.7 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 110.97 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 128' ' ' GLU . . . . . 0.407 ' HA ' ' CG ' ' A' ' 131' ' ' MET . 5.3 mt-10 -61.78 -28.67 69.62 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.468 1.105 . . . . 0.0 110.306 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -67.11 -20.25 65.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 109.283 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 130' ' ' ALA . . . . . 0.404 ' O ' ' N ' ' A' ' 133' ' ' GLU . . . -94.4 -59.88 1.85 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 131' ' ' MET . . . . . 0.407 ' CG ' ' HA ' ' A' ' 128' ' ' GLU . 4.1 ppp? -48.77 -25.11 1.67 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 110.989 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 6.4 mm-40 -81.41 -33.36 32.26 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.486 1.116 . . . . 0.0 110.324 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 133' ' ' GLU . . . . . 0.404 ' N ' ' O ' ' A' ' 130' ' ' ALA . 0.1 OUTLIER -82.06 -22.17 36.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 110.299 -180.0 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -50.87 -52.11 44.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.292 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 2.5 mpt_? -83.68 53.69 2.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 110.293 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -155.91 100.72 2.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.474 1.108 . . . . 0.0 109.302 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -39.7 -64.11 1.1 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.483 1.114 . . . . 0.0 111.029 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 15.0 m-20 -41.54 108.07 0.09 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.514 0.773 . . . . 0.0 109.291 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 4.2 t -162.39 172.62 15.31 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.132 . . . . 0.0 110.024 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -164.44 126.25 2.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 109.603 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -114.98 163.04 16.15 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.577 1.173 . . . . 0.0 110.259 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 3.6 t70 179.66 168.13 1.16 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.462 1.101 . . . . 0.0 109.281 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 16.3 m-20 66.03 178.89 0.21 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.548 1.155 . . . . 0.0 109.315 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 35.9 mt-10 54.46 65.49 1.49 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 110.297 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 23.2 t -151.26 152.84 33.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.114 . . . . 0.0 110.03 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -177.78 158.16 23.06 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.506 1.129 . . . . 0.0 111.041 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 144.48 30.58 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.47 1.774 . . . . 0.0 110.996 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 93.7 p -164.81 120.89 1.46 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 110.013 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 9.6 t -148.98 -58.69 0.22 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 110.03 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.015 0 O-C-N 124.52 1.138 . . . . 0.0 111.033 179.993 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.019 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.8 t -179.02 92.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 0.781 . . . . 0.0 109.984 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 23.4 p -88.53 134.26 33.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.44 1.088 . . . . 0.0 109.993 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -164.72 -141.24 3.07 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.523 1.14 . . . . 0.0 111.0 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 4.4 m -138.85 71.32 1.38 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.542 0.789 . . . . 0.0 109.999 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 5.8 t 60.52 101.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 110.026 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 162.53 133.1 1.42 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.461 1.1 . . . . 0.0 110.982 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -175.72 127.6 0.24 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 0.781 . . . . 0.0 109.291 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -165.21 99.83 0.73 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.47 1.107 . . . . 0.0 109.342 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 47.6 m -115.32 115.47 26.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 110.0 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -137.0 170.73 15.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.551 1.157 . . . . 0.0 109.304 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -130.95 -118.64 2.02 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.554 1.159 . . . . 0.0 110.97 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 29.2 t 63.08 135.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.453 0.737 . . . . 0.0 109.969 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.404 ' O ' ' O ' ' A' ' 15' ' ' LYS . 19.5 pt20 -169.63 171.59 7.41 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.462 1.101 . . . . 0.0 110.318 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.404 ' O ' ' O ' ' A' ' 14' ' ' GLN . 0.0 OUTLIER 56.84 107.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 0.0 109.316 179.989 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 143.85 -92.55 0.17 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.47 1.106 . . . . 0.0 111.007 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 43.87 80.14 0.05 OUTLIER Glycine 0 CA--C 1.53 1.026 0 N-CA-C 111.011 -0.835 . . . . 0.0 111.011 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.734 HG22 ' H ' ' A' ' 19' ' ' THR . 3.0 mt -119.24 179.78 1.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.548 0.793 . . . . 0.0 109.309 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 19' ' ' THR . . . . . 0.83 ' HA ' HD23 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 170.02 169.55 0.06 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 110.399 179.991 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.506 ' HE3' ' CE2' ' A' ' 115' ' ' TRP . 34.2 tttp -176.34 158.48 1.87 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 109.341 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 21' ' ' HIS . . . . . 0.417 ' N ' ' HG2' ' A' ' 20' ' ' LYS . 16.7 p-80 -152.49 154.13 34.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.129 . . . . 0.0 109.642 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 156.77 172.88 24.55 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.483 1.114 . . . . 0.0 111.02 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' TRP . . . . . 0.504 ' CE3' ' HG2' ' A' ' 42' ' ' ARG . 79.8 m95 -84.67 141.64 30.47 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.034 -1.099 . . . . 0.0 108.034 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.603 HD11 ' CD1' ' A' ' 115' ' ' TRP . 5.4 mt -138.37 -176.86 4.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 109.346 179.95 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 14.8 m-85 -133.38 93.69 3.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.46 1.1 . . . . 0.0 110.993 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 28.1 ttpt -75.25 155.39 36.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.44 1.088 . . . . 0.0 109.343 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -139.23 -119.9 1.73 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.531 1.144 . . . . 0.0 111.024 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 13.8 p-10 -175.09 -39.21 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.495 0.762 . . . . 0.0 109.314 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.592 ' HE3' HD11 ' A' ' 103' ' ' LEU . 0.4 OUTLIER 66.96 123.35 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 110.978 179.985 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 30' ' ' ASN . . . . . 0.638 ' HB2' HG22 ' A' ' 35' ' ' VAL . 1.3 m120 -143.31 -178.07 5.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.466 1.104 . . . . 0.0 109.286 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -52.59 -84.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.438 1.086 . . . . 0.0 110.0 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.617 ' HB3' HG12 ' A' ' 35' ' ' VAL . . . -50.07 175.33 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.139 . . . . 0.0 109.293 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.407 ' CG2' ' N ' ' A' ' 34' ' ' SER . 0.4 OUTLIER -88.59 -47.53 15.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 0.0 109.291 -179.982 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 34' ' ' SER . . . . . 0.407 ' N ' ' CG2' ' A' ' 33' ' ' ILE . 12.3 t -58.18 -19.21 31.43 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.467 1.105 . . . . 0.0 109.979 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.638 HG22 ' HB2' ' A' ' 30' ' ' ASN . 12.8 p -95.44 -17.29 7.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.319 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.69 ' CG2' ' CG1' ' A' ' 87' ' ' VAL . 0.4 OUTLIER -75.95 -54.5 6.78 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.509 1.131 . . . . 0.0 110.386 -179.98 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 37' ' ' MET . . . . . 0.789 ' HG2' HG12 ' A' ' 87' ' ' VAL . 6.5 mtt -64.9 -37.76 88.73 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.486 1.116 . . . . 0.0 110.987 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 38' ' ' ARG . . . . . 0.414 ' C ' ' O ' ' A' ' 37' ' ' MET . 9.0 mmm180 37.57 39.94 0.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 0.0 110.294 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 2.7 m 57.7 76.19 0.34 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 109.968 179.937 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.68 ' HZ ' HD22 ' A' ' 103' ' ' LEU . 1.1 m-30 -45.88 109.92 0.22 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 0.0 111.049 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -94.82 131.66 40.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.276 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.504 ' HG2' ' CE3' ' A' ' 23' ' ' TRP . 0.4 OUTLIER -77.65 138.69 39.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.118 . . . . 0.0 110.261 -179.96 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -148.54 166.03 29.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 0.0 110.265 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 44' ' ' PHE . . . . . 0.569 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 46.6 t80 -100.34 107.1 18.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.122 . . . . 0.0 111.009 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 45' ' ' PHE . . . . . . . . . . . . . 22.9 m-85 -92.13 122.13 34.33 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.111 . . . . 0.0 110.966 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.4 ' O ' ' OD1' ' A' ' 58' ' ' ASN . 2.0 t-160 -120.22 135.13 55.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.634 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 47' ' ' LEU . . . . . 0.83 HD23 ' HA ' ' A' ' 19' ' ' THR . 57.6 tp -96.48 129.55 43.83 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 0.0 109.305 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 48' ' ' ILE . . . . . 0.532 HG21 ' ND2' ' A' ' 58' ' ' ASN . 0.1 OUTLIER -134.77 145.03 33.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.495 1.122 . . . . 0.0 109.267 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 49' ' ' GLN . . . . . 0.577 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 52.2 tt0 -91.82 132.89 36.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 0.0 110.318 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.549 ' O ' ' C ' ' A' ' 51' ' ' GLY . 1.4 mm? -54.78 -169.53 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.555 1.16 . . . . 0.0 109.328 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 51' ' ' GLY . . . . . 0.549 ' C ' ' O ' ' A' ' 50' ' ' LEU . . . -24.47 -55.82 0.05 OUTLIER Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.524 1.14 . . . . 0.0 110.995 -179.934 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 9.6 t0 174.53 63.6 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 0.769 . . . . 0.0 109.311 179.936 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -176.44 -93.07 0.09 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.519 1.137 . . . . 0.0 110.97 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 54' ' ' SER . . . . . 0.449 ' CB ' HD23 ' A' ' 50' ' ' LEU . 22.6 m -61.82 163.24 7.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 0.764 . . . . 0.0 109.996 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 55' ' ' TYR . . . . . 0.599 ' CD2' HG12 ' A' ' 122' ' ' ILE . 2.1 m-85 -115.28 172.44 7.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 111.003 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 56' ' ' ASN . . . . . 0.525 ' ND2' HD11 ' A' ' 50' ' ' LEU . 11.8 m-20 -161.13 128.54 4.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 109.3 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.443 HD23 HD13 ' A' ' 73' ' ' ILE . 20.9 tp -92.72 118.59 31.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 109.281 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 58' ' ' ASN . . . . . 0.532 ' ND2' HG21 ' A' ' 48' ' ' ILE . 33.1 p30 -113.44 156.17 23.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.519 1.137 . . . . 0.0 109.328 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 59' ' ' PHE . . . . . 0.552 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 30.0 p90 -134.55 128.58 33.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 111.012 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 60' ' ' TYR . . . . . 0.781 ' CD1' HG22 ' A' ' 65' ' ' ILE . 74.2 m-85 -108.47 159.97 16.26 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.559 1.162 . . . . 0.0 110.98 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 61' ' ' LYS . . . . . 0.408 ' CG ' ' OD2' ' A' ' 62' ' ' ASP . 0.1 OUTLIER -57.6 -25.74 60.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 109.295 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 62' ' ' ASP . . . . . 0.408 ' OD2' ' CG ' ' A' ' 61' ' ' LYS . 1.4 m-20 -151.2 -175.39 5.14 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.102 . . . . 0.0 109.299 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 63' ' ' GLU . . . . . 0.569 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 36.1 mt-10 -65.77 -28.95 69.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 110.312 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 47.0 mttt -65.75 99.24 0.45 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.158 . . . . 0.0 109.304 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.781 HG22 ' CD1' ' A' ' 60' ' ' TYR . 0.4 OUTLIER -97.21 -142.55 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 0.0 109.282 179.985 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 3.3 t 78.33 -54.41 0.49 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 109.979 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 18.7 mmtt -66.0 -169.04 0.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 109.334 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 31.2 mt-10 -71.9 122.7 87.99 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 110.277 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 164.55 33.2 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.517 1.799 . . . . 0.0 111.018 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 70' ' ' LYS . . . . . 0.528 ' HB2' ' CE2' ' A' ' 59' ' ' PHE . 0.1 OUTLIER -74.21 -29.67 61.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.468 1.105 . . . . 0.0 109.309 179.966 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.552 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -178.9 167.82 38.33 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.485 1.116 . . . . 0.0 110.962 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -140.39 128.55 22.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.56 0.8 . . . . 0.0 110.014 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.692 HG22 HD12 ' A' ' 75' ' ' LEU . 4.5 mt -81.0 131.76 33.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.328 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 13.9 m-85 -85.81 78.4 9.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 0.0 111.057 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 75' ' ' LEU . . . . . 0.72 HD23 HG21 ' A' ' 122' ' ' ILE . 0.4 OUTLIER -50.78 -22.97 2.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 0.0 109.352 -179.982 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 10.8 t0 -63.05 -21.09 65.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.28 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 66.3 m -110.75 -27.38 8.91 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 109.994 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 78' ' ' CYS . . . . . 0.761 ' SG ' HD21 ' A' ' 123' ' ' LEU . 46.2 t -45.61 121.47 3.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 108.301 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 6.7 mtp -80.08 -43.72 21.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 110.956 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 80' ' ' GLY . . . . . 0.455 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 172.52 170.01 35.82 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.512 1.133 . . . . 0.0 110.98 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.808 HG22 HD12 ' A' ' 94' ' ' LEU . 60.9 t -102.07 127.01 56.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.492 0.76 . . . . 0.0 109.252 -179.93 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 0.507 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 18.8 m -99.51 174.92 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 3.2 mt-30 -117.99 122.03 42.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 110.281 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 84' ' ' ASN . . . . . . . . . . . . . 5.3 t-20 -111.38 -60.82 1.79 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.483 1.115 . . . . 0.0 109.305 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 27.4 t-20 43.76 29.12 0.27 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.145 . . . . 0.0 109.312 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 40.7 mmtt -100.02 -50.91 3.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.271 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 87' ' ' VAL . . . . . 0.793 HG23 ' H ' ' A' ' 88' ' ' ARG . 1.2 m -62.07 -86.26 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 88' ' ' ARG . . . . . 0.793 ' H ' HG23 ' A' ' 87' ' ' VAL . 0.1 OUTLIER -108.64 145.94 34.16 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 0.0 110.332 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 89' ' ' ARG . . . . . 0.427 ' HB3' ' CE2' ' A' ' 90' ' ' PHE . 16.4 mmt85 -42.89 117.47 1.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.139 . . . . 0.0 110.275 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 90' ' ' PHE . . . . . 0.446 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 10.4 m-85 69.89 77.6 0.2 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 110.982 179.939 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -134.23 129.85 36.3 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 109.345 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 92' ' ' PHE . . . . . 0.571 ' CZ ' ' HB3' ' A' ' 104' ' ' LEU . 1.4 p90 -124.74 146.98 48.91 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.56 1.162 . . . . 0.0 111.0 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 93' ' ' GLU . . . . . 0.507 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 3.3 tt0 -103.37 143.14 33.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.552 1.157 . . . . 0.0 110.289 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.966 HD21 HD22 ' A' ' 104' ' ' LEU . 1.7 mm? -100.88 110.03 22.04 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 0.0 109.312 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 14.0 mmtt -81.64 120.09 24.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.12 . . . . 0.0 109.326 179.956 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 96' ' ' MET . . . . . 0.417 ' HE1' ' HB2' ' A' ' 78' ' ' CYS . 59.5 mmm -107.72 170.52 7.93 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 110.998 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -102.49 -12.93 17.45 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.118 . . . . 0.0 110.315 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -90.96 34.23 0.92 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 0.0 109.323 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 99' ' ' LYS . . . . . 0.461 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.1 OUTLIER 50.96 85.05 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 109.319 179.991 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 100' ' ' SER . . . . . 0.461 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 3.8 p 162.93 159.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 110.048 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 101' ' ' SER . . . . . 0.429 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.5 OUTLIER -158.98 140.22 13.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.132 . . . . 0.0 109.997 -179.95 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 102' ' ' TYR . . . . . 0.661 ' HB2' HD23 ' A' ' 94' ' ' LEU . 69.7 m-85 -97.6 152.56 18.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 110.965 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 103' ' ' LEU . . . . . 0.68 HD22 ' HZ ' ' A' ' 40' ' ' PHE . 0.4 OUTLIER -106.54 99.51 9.08 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.12 . . . . 0.0 109.273 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 104' ' ' LEU . . . . . 0.966 HD22 HD21 ' A' ' 94' ' ' LEU . 4.7 mp -97.04 155.81 16.63 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.515 1.134 . . . . 0.0 109.244 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -163.56 131.21 3.52 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.457 1.098 . . . . 0.0 109.265 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 106' ' ' ALA . . . . . 0.82 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -102.52 176.36 5.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.51 1.131 . . . . 0.0 109.276 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 36.9 m-20 -85.71 -32.59 21.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.284 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 75.4 m -125.78 156.4 39.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.978 -179.944 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 109' ' ' GLU . . . . . 0.449 ' O ' ' N ' ' A' ' 113' ' ' GLU . 4.6 tt0 -50.54 -47.96 57.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 110.29 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.724 HG13 ' H ' ' A' ' 111' ' ' GLU . 2.3 p -52.46 -64.51 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.46 1.1 . . . . 0.0 109.281 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 111' ' ' GLU . . . . . 0.82 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 2.9 mt-10 -49.58 -24.39 2.13 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.427 1.079 . . . . 0.0 110.302 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 112' ' ' MET . . . . . 0.446 ' SD ' ' HA ' ' A' ' 90' ' ' PHE . 3.5 ttp -86.52 -33.09 20.4 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.473 1.108 . . . . 0.0 110.986 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 113' ' ' GLU . . . . . 0.449 ' N ' ' O ' ' A' ' 109' ' ' GLU . 5.1 pt-20 -82.54 -38.12 24.21 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.129 . . . . 0.0 110.314 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -47.49 -59.69 3.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 110.252 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 115' ' ' TRP . . . . . 0.603 ' CD1' HD11 ' A' ' 24' ' ' LEU . 88.9 m95 -58.3 -52.86 63.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.135 . . . . 0.0 108.01 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 116' ' ' ILE . . . . . 0.43 HD11 ' HB3' ' A' ' 92' ' ' PHE . 10.8 mt -44.07 -27.4 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.129 . . . . 0.0 109.324 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 117' ' ' THR . . . . . 0.429 ' O ' ' HB2' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -90.2 -51.52 5.4 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.11 . . . . 0.0 110.363 179.982 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 118' ' ' ILE . . . . . 0.773 HG22 HD12 ' A' ' 119' ' ' LEU . 1.0 OUTLIER -54.85 -53.53 32.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 0.0 109.324 -179.977 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.773 HD12 HG22 ' A' ' 118' ' ' ILE . 7.4 mp -56.46 -57.33 12.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.4 1.063 . . . . 0.0 109.295 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 120' ' ' ASN . . . . . 0.455 ' O ' ' N ' ' A' ' 124' ' ' GLN . 20.7 m-20 -50.52 -47.83 57.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.265 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 121' ' ' LYS . . . . . 0.436 ' O ' ' N ' ' A' ' 125' ' ' LEU . 7.2 tptt -46.78 -69.8 0.12 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 0.0 109.309 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 122' ' ' ILE . . . . . 0.72 HG21 HD23 ' A' ' 75' ' ' LEU . 4.0 mp -49.86 -38.86 14.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 109.322 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 123' ' ' LEU . . . . . 0.761 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -63.67 -30.53 71.62 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.537 1.148 . . . . 0.0 109.304 -179.967 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 124' ' ' GLN . . . . . 0.455 ' N ' ' O ' ' A' ' 120' ' ' ASN . 2.2 mm-40 -89.59 -29.46 18.85 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 110.316 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 125' ' ' LEU . . . . . 0.514 HD23 ' N ' ' A' ' 125' ' ' LEU . 4.5 mt -79.59 -27.66 41.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 109.301 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 1.7 m-20 -66.4 -30.34 70.7 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.315 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.2 t80 -69.53 -38.57 77.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 111.013 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -80.53 -25.68 38.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.251 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -71.14 -34.8 71.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 109.328 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -61.23 -48.1 83.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 109.295 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 14.5 mmt -70.1 -19.93 63.22 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.14 . . . . 0.0 110.978 -179.96 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 14.9 mt-30 -80.62 -37.34 31.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.113 . . . . 0.0 110.285 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 133' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -79.41 -30.27 42.31 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 0.0 110.338 179.952 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 1.8 tttt -50.5 -50.15 53.59 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 109.293 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 1.1 mmt180 -100.58 52.37 0.87 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 110.286 -179.96 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 63.0 t30 -157.77 -57.99 0.08 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.142 . . . . 0.0 109.291 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -166.18 53.95 0.25 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.512 1.132 . . . . 0.0 111.002 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 6.5 t70 -175.23 172.05 2.82 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.529 0.782 . . . . 0.0 109.284 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -151.75 119.27 6.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 110.017 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -173.32 116.7 0.27 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.582 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -171.37 153.84 3.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.144 . . . . 0.0 110.3 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER 171.6 -45.77 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 109.26 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 22.6 m-20 56.61 173.62 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.306 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 144' ' ' GLU . . . . . 0.46 ' O ' ' CB ' ' A' ' 145' ' ' SER . 6.5 tt0 -97.46 -99.07 0.2 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.451 1.095 . . . . 0.0 110.29 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 145' ' ' SER . . . . . 0.46 ' CB ' ' O ' ' A' ' 144' ' ' GLU . 0.6 OUTLIER 162.11 -70.39 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.495 1.122 . . . . 0.0 110.032 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . 95.54 80.19 1.5 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.462 1.101 . . . . 0.0 110.977 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -171.13 0.9 Allowed 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.561 1.821 . . . . 0.0 110.997 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 57.83 163.6 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 110.017 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 169.49 79.58 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 110.016 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.942 0 O-C-N 124.475 1.109 . . . . 0.0 111.022 179.996 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.981 0 N-CA-C 110.976 -0.85 . . . . 0.0 110.976 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.7 t -172.43 158.32 4.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 0.773 . . . . 0.0 109.987 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 76.88 149.22 0.1 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.13 . . . . 0.0 109.98 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 162.25 158.72 9.75 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.477 1.11 . . . . 0.0 111.034 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.4 t -176.48 174.99 1.83 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 0.779 . . . . 0.0 110.012 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 24.0 p -172.26 168.54 5.61 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 110.027 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 173.41 -174.14 45.95 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.552 1.158 . . . . 0.0 110.999 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -169.7 158.95 7.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.558 0.799 . . . . 0.0 109.329 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -153.21 167.11 30.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.551 1.157 . . . . 0.0 109.299 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 30.6 t -87.55 51.24 2.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 110.039 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 30.1 mt -105.09 159.57 15.74 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.448 1.093 . . . . 0.0 109.315 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -171.72 -107.92 0.21 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.548 1.155 . . . . 0.0 110.987 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 76.95 -170.68 0.08 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 0.778 . . . . 0.0 110.026 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 8.2 pm0 -178.11 152.01 0.69 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 0.0 110.277 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 46.12 -170.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.267 179.958 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.01 115.29 2.91 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.504 1.128 . . . . 0.0 111.022 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -134.16 141.4 12.72 Favored Glycine 0 CA--C 1.53 1.03 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.734 HG22 ' H ' ' A' ' 19' ' ' THR . 2.9 mt -117.96 -179.86 1.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.491 0.76 . . . . 0.0 109.269 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' THR . . . . . 0.734 ' H ' HG22 ' A' ' 18' ' ' ILE . 0.0 OUTLIER 169.5 171.96 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 110.391 179.985 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.486 ' NZ ' ' CE2' ' A' ' 115' ' ' TRP . 15.6 tttm 166.48 158.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 21' ' ' HIS . . . . . 0.412 ' N ' ' CG ' ' A' ' 20' ' ' LYS . 17.8 p-80 -141.29 169.2 18.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.601 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 146.68 163.91 10.72 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.487 1.117 . . . . 0.0 111.001 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 63.8 m95 -84.86 133.39 34.31 Favored 'General case' 0 C--N 1.324 -0.506 0 N-CA-C 107.964 -1.124 . . . . 0.0 107.964 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.572 HD22 ' CD1' ' A' ' 115' ' ' TRP . 7.5 tp -136.46 162.37 33.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.134 . . . . 0.0 109.262 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 25' ' ' TYR . . . . . 0.5 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 7.0 m-85 -112.33 121.11 43.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 110.989 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.421 ' HG3' ' CD2' ' A' ' 104' ' ' LEU . 0.5 OUTLIER -114.63 131.34 56.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.098 . . . . 0.0 109.32 179.978 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -150.69 -147.82 4.64 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.544 1.153 . . . . 0.0 110.997 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 16.7 t-20 -140.75 146.41 37.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 0.787 . . . . 0.0 109.276 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.456 ' CE ' ' HB2' ' A' ' 86' ' ' LYS . 0.0 OUTLIER -84.32 147.59 27.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 110.985 -179.991 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -170.85 155.29 4.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 109.28 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 2.2 t -48.97 -59.63 3.45 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.55 1.156 . . . . 0.0 110.032 179.95 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.446 ' HB3' ' CG2' ' A' ' 35' ' ' VAL . . . -76.28 147.13 38.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.325 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.494 ' CD1' ' HA ' ' A' ' 87' ' ' VAL . 1.7 tp -74.45 -51.78 21.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 109.251 -179.935 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 34' ' ' SER . . . . . 0.47 ' N ' HG23 ' A' ' 33' ' ' ILE . 20.0 m -54.88 -21.32 11.1 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 110.008 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.456 ' HA ' ' CD ' ' A' ' 38' ' ' ARG . 38.0 t -94.2 -16.25 7.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.156 . . . . 0.0 109.285 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.881 HG21 HG22 ' A' ' 87' ' ' VAL . 0.5 OUTLIER -85.26 -44.78 12.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 110.381 -179.963 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 37' ' ' MET . . . . . 0.5 ' O ' ' C ' ' A' ' 38' ' ' ARG . 4.6 mtm -78.56 3.72 15.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.149 . . . . 0.0 110.977 -179.943 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 38' ' ' ARG . . . . . 0.5 ' C ' ' O ' ' A' ' 37' ' ' MET . 0.0 OUTLIER -29.94 -41.9 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.137 . . . . 0.0 110.353 179.979 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 39' ' ' SER . . . . . 0.476 ' N ' ' O ' ' A' ' 37' ' ' MET . 0.6 OUTLIER -138.2 55.43 1.76 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 109.992 179.979 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.612 ' CZ ' HG11 ' A' ' 87' ' ' VAL . 0.2 OUTLIER -97.47 79.47 2.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 0.0 110.991 -179.998 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 14.0 mmtt -112.5 138.85 48.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 109.295 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.5 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 23.7 ttp180 -78.53 115.31 18.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 110.259 -179.943 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 43' ' ' ARG . . . . . 0.459 ' N ' ' O ' ' A' ' 24' ' ' LEU . 0.0 OUTLIER -115.17 166.3 11.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 0.0 110.354 179.968 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 44' ' ' PHE . . . . . 0.523 ' CE1' ' HG2' ' A' ' 63' ' ' GLU . 31.1 t80 -88.73 95.09 10.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 110.977 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 45' ' ' PHE . . . . . 1.097 ' CD2' HD11 ' A' ' 57' ' ' LEU . 4.2 m-85 -73.84 100.0 3.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 110.986 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.448 ' CE1' HD12 ' A' ' 65' ' ' ILE . 1.7 t-160 -111.57 113.61 26.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.467 1.104 . . . . 0.0 109.59 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 47' ' ' LEU . . . . . 0.581 HD23 ' HA ' ' A' ' 19' ' ' THR . 50.2 tp -80.77 132.57 35.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 109.292 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 48' ' ' ILE . . . . . 0.439 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.2 OUTLIER -137.24 147.88 26.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.572 1.17 . . . . 0.0 109.254 -179.991 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 49' ' ' GLN . . . . . 0.526 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 41.4 tt0 -88.24 133.36 34.06 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.113 . . . . 0.0 110.265 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.597 HD23 ' C ' ' A' ' 54' ' ' SER . 1.3 mm? -54.53 -171.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.332 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 51' ' ' GLY . . . . . 0.504 ' C ' ' O ' ' A' ' 50' ' ' LEU . . . -28.82 -50.36 0.1 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.543 1.152 . . . . 0.0 111.03 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 15.7 m-20 173.27 73.12 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.473 0.749 . . . . 0.0 109.305 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 164.93 -85.82 0.1 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.505 1.128 . . . . 0.0 111.018 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 54' ' ' SER . . . . . 0.597 ' C ' HD23 ' A' ' 50' ' ' LEU . 73.8 m -62.58 162.27 10.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 0.78 . . . . 0.0 110.005 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 55' ' ' TYR . . . . . 0.554 ' CD2' HG12 ' A' ' 122' ' ' ILE . 2.0 m-85 -118.68 171.39 8.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.093 . . . . 0.0 111.003 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 56' ' ' ASN . . . . . 0.527 ' ND2' HD11 ' A' ' 50' ' ' LEU . 21.2 m-20 -165.54 124.79 1.71 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.299 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 1.097 HD11 ' CD2' ' A' ' 45' ' ' PHE . 1.5 tm? -91.34 101.91 14.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.108 . . . . 0.0 109.318 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 1.9 m-20 -100.28 135.67 41.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.566 1.166 . . . . 0.0 109.312 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 59' ' ' PHE . . . . . 0.555 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 13.7 p90 -106.05 128.3 53.76 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.096 . . . . 0.0 110.993 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 60' ' ' TYR . . . . . . . . . . . . . 58.8 m-85 -105.85 139.55 40.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 111.006 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -45.96 -31.28 2.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.293 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -142.52 172.11 13.14 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 63' ' ' GLU . . . . . 0.79 ' O ' HG23 ' A' ' 65' ' ' ILE . 6.8 mt-10 -53.76 -61.25 2.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 110.274 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.421 ' C ' ' O ' ' A' ' 63' ' ' GLU . 42.8 mttt -39.08 102.85 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.284 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.79 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.5 OUTLIER -95.65 -143.35 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.541 1.151 . . . . 0.0 109.277 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 66' ' ' SER . . . . . 0.41 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.5 t 78.63 -54.46 0.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 109.991 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 39.9 mttt -60.66 -172.95 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 -179.958 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 11.6 mt-10 -72.89 128.24 88.36 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 110.317 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 164.0 34.06 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.512 1.796 . . . . 0.0 110.973 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 70' ' ' LYS . . . . . 0.403 ' HB2' ' CE1' ' A' ' 59' ' ' PHE . 1.7 mmtt -81.28 -20.34 41.09 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.555 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . 175.36 160.67 23.54 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.529 1.143 . . . . 0.0 110.969 -179.96 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.9 p -133.3 141.44 47.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 0.739 . . . . 0.0 110.034 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.902 HG22 HD23 ' A' ' 75' ' ' LEU . 23.3 mt -96.96 114.17 33.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 109.304 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 13.0 m-85 -72.62 75.05 1.09 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.552 1.158 . . . . 0.0 110.988 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 75' ' ' LEU . . . . . 0.902 HD23 HG22 ' A' ' 73' ' ' ILE . 7.2 mt -48.2 -26.48 1.95 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.546 1.154 . . . . 0.0 109.253 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 11.5 t0 -59.75 -34.39 72.91 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.567 1.167 . . . . 0.0 109.304 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 77' ' ' SER . . . . . 0.413 ' O ' ' C ' ' A' ' 78' ' ' CYS . 4.6 m -92.12 -35.74 13.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 0.0 110.027 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 78' ' ' CYS . . . . . 0.594 ' HB3' HD11 ' A' ' 123' ' ' LEU . 8.3 t -40.79 133.3 2.1 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 0.0 108.284 179.949 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 2.1 mtt -87.6 -41.6 13.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.441 1.088 . . . . 0.0 111.032 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 172.42 168.09 33.34 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.557 1.161 . . . . 0.0 111.003 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.86 HG22 ' CD1' ' A' ' 94' ' ' LEU . 5.8 t -102.19 128.5 54.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.479 0.752 . . . . 0.0 109.259 -179.942 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 0.483 HG22 ' O ' ' A' ' 93' ' ' GLU . 34.8 m -106.48 165.22 4.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.135 . . . . 0.0 109.266 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 57.9 mt-30 -99.83 143.63 29.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 110.33 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 84' ' ' ASN . . . . . 0.509 HD22 HD11 ' A' ' 103' ' ' LEU . 10.8 t30 -146.46 131.76 18.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.11 . . . . 0.0 109.287 -179.95 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 2.6 t30 -129.38 26.14 5.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.109 . . . . 0.0 109.259 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 86' ' ' LYS . . . . . 0.456 ' HB2' ' CE ' ' A' ' 29' ' ' MET . 0.3 OUTLIER -87.61 -73.74 0.47 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.11 . . . . 0.0 109.319 179.96 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 87' ' ' VAL . . . . . 1.015 HG21 HD21 ' A' ' 103' ' ' LEU . 66.4 t -40.21 -80.36 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -136.34 179.18 6.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 110.314 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 8.1 mtt-85 -67.08 137.88 56.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 110.255 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 90' ' ' PHE . . . . . 0.544 ' CE1' ' HB3' ' A' ' 109' ' ' GLU . 24.1 m-85 58.74 81.61 0.16 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 111.003 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -141.13 140.1 34.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.3 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 92' ' ' PHE . . . . . 0.634 ' HB3' HD11 ' A' ' 116' ' ' ILE . 0.6 OUTLIER -139.72 142.52 36.85 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.134 . . . . 0.0 111.015 179.974 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 93' ' ' GLU . . . . . 0.53 ' C ' HD22 ' A' ' 94' ' ' LEU . 5.2 tt0 -102.82 147.49 26.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 110.275 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.86 ' CD1' HG22 ' A' ' 81' ' ' VAL . 1.4 mm? -104.63 102.49 12.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 109.308 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 11.6 mmtt -70.46 99.47 1.61 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 109.281 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 96' ' ' MET . . . . . 0.43 ' HE2' ' N ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -87.19 165.69 15.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 111.045 179.926 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -100.46 -13.2 18.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 0.0 110.262 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 3.1 t0 -86.93 45.39 1.26 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.279 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 99' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 43.61 77.34 0.07 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.448 1.093 . . . . 0.0 109.287 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 100' ' ' SER . . . . . 0.4 ' O ' ' HB2' ' A' ' 96' ' ' MET . 2.3 m 170.04 175.31 0.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.976 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 101' ' ' SER . . . . . 0.425 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.5 OUTLIER -164.97 134.46 3.6 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 0.0 109.999 -179.993 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 102' ' ' TYR . . . . . 0.402 ' CE2' HG12 ' A' ' 73' ' ' ILE . 23.3 m-85 -97.27 128.77 44.42 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 110.986 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 103' ' ' LEU . . . . . 1.015 HD21 HG21 ' A' ' 87' ' ' VAL . 23.4 tp -95.44 101.05 12.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.303 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 104' ' ' LEU . . . . . 0.571 ' HG ' HD23 ' A' ' 94' ' ' LEU . 32.6 mt -91.76 157.19 17.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -163.2 123.06 2.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.105 . . . . 0.0 109.311 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 106' ' ' ALA . . . . . 0.788 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -100.95 179.72 4.3 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.509 1.13 . . . . 0.0 109.323 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -88.43 -37.8 15.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 109.259 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 53.5 m -120.02 153.55 35.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.554 1.159 . . . . 0.0 110.0 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 109' ' ' GLU . . . . . 0.544 ' HB3' ' CE1' ' A' ' 90' ' ' PHE . 14.3 pt-20 -48.15 -46.66 34.75 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 110.34 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.771 HG13 ' H ' ' A' ' 111' ' ' GLU . 2.4 p -52.83 -66.46 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 109.292 179.962 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 111' ' ' GLU . . . . . 0.788 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 3.3 mt-10 -47.56 -23.58 0.68 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 110.319 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 112' ' ' MET . . . . . 0.45 ' SD ' ' HA ' ' A' ' 90' ' ' PHE . 0.4 OUTLIER -88.9 -32.62 17.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 110.997 179.98 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 113' ' ' GLU . . . . . 0.47 ' N ' ' O ' ' A' ' 109' ' ' GLU . 7.0 pt-20 -81.09 -44.13 18.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 110.297 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 114' ' ' GLU . . . . . 0.461 ' N ' ' CG ' ' A' ' 113' ' ' GLU . 2.6 mt-10 -44.98 -64.34 0.73 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.561 1.163 . . . . 0.0 110.339 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 115' ' ' TRP . . . . . 0.572 ' CD1' HD22 ' A' ' 24' ' ' LEU . 63.9 m95 -51.89 -55.39 20.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 107.988 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 116' ' ' ILE . . . . . 0.634 HD11 ' HB3' ' A' ' 92' ' ' PHE . 21.5 mt -44.59 -27.49 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 0.0 109.242 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 117' ' ' THR . . . . . 0.417 ' O ' ' HB2' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -90.29 -43.98 10.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.11 . . . . 0.0 110.397 -179.981 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 118' ' ' ILE . . . . . 0.645 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -59.18 -62.41 1.04 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.506 1.129 . . . . 0.0 109.33 179.991 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.645 ' N ' HG22 ' A' ' 118' ' ' ILE . 77.8 mt -51.58 -52.95 43.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.452 1.095 . . . . 0.0 109.305 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 120' ' ' ASN . . . . . 0.455 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 20.8 m-20 -51.25 -50.92 58.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 109.332 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 121' ' ' LYS . . . . . 0.465 ' HB3' ' CD1' ' A' ' 18' ' ' ILE . 6.1 mptt -45.89 -64.55 0.71 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 122' ' ' ILE . . . . . 0.584 HG21 HD12 ' A' ' 75' ' ' LEU . 4.2 mp -55.43 -36.84 42.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.455 1.097 . . . . 0.0 109.25 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 123' ' ' LEU . . . . . 0.594 HD11 ' HB3' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -59.97 -60.1 4.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 109.288 -179.932 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 7.0 mt-30 -62.29 -43.93 97.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.449 1.093 . . . . 0.0 110.295 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 125' ' ' LEU . . . . . 0.45 HD22 HD11 ' A' ' 18' ' ' ILE . 6.0 mp -62.32 -34.06 75.89 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.536 1.147 . . . . 0.0 109.323 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 126' ' ' ASN . . . . . 0.421 ' N ' ' O ' ' A' ' 122' ' ' ILE . 0.4 OUTLIER -60.73 -33.2 72.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.535 1.147 . . . . 0.0 109.365 179.949 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -69.11 -39.41 78.96 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.472 1.107 . . . . 0.0 110.965 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -79.47 -24.77 42.15 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.511 1.132 . . . . 0.0 110.294 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -69.54 -37.4 77.07 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.55 1.156 . . . . 0.0 109.316 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -58.41 -60.47 3.73 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 0.0 109.265 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 15.9 mmt -54.66 -37.63 65.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.439 1.087 . . . . 0.0 110.945 -179.958 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 1.1 mm-40 -69.81 -33.34 72.21 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.498 1.124 . . . . 0.0 110.283 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 133' ' ' GLU . . . . . 0.458 ' O ' ' N ' ' A' ' 135' ' ' ARG . 0.5 OUTLIER -77.78 -53.73 7.17 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 110.291 -179.978 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 68.68 -59.99 0.45 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.529 1.143 . . . . 0.0 109.354 -179.952 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 135' ' ' ARG . . . . . 0.458 ' N ' ' O ' ' A' ' 133' ' ' GLU . 0.6 OUTLIER -98.17 56.49 1.2 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 110.317 179.984 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 2.5 t-20 -165.65 -45.25 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.559 1.162 . . . . 0.0 109.271 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -119.78 -126.86 3.49 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.483 1.114 . . . . 0.0 111.007 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -42.36 162.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 0.768 . . . . 0.0 109.27 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 8.7 t -120.28 87.41 2.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 109.988 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 2.3 m80 -128.38 -174.73 3.31 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 109.588 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -115.84 79.31 1.28 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.472 1.107 . . . . 0.0 110.299 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -160.04 123.81 3.65 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.325 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 4.8 p-10 178.52 150.62 0.26 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 109.297 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -168.58 101.01 0.41 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 0.0 110.32 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 2.7 m 77.55 -160.94 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 110.022 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . 43.57 -144.89 1.49 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.497 1.123 . . . . 0.0 111.011 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 120.89 6.24 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.474 1.776 . . . . 0.0 110.988 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 54.7 p -167.79 134.8 2.19 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 110.01 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 13.5 t 58.25 82.28 0.14 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 1.146 . . . . 0.0 110.038 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.974 0 O-C-N 124.454 1.096 . . . . 0.0 110.994 -179.981 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.032 0 N-CA-C 111.014 -0.835 . . . . 0.0 111.014 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 7.1 t 68.64 128.69 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 0.781 . . . . 0.0 110.029 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER 172.11 157.5 0.09 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.533 1.146 . . . . 0.0 109.977 179.953 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 107.65 111.61 3.55 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.443 1.089 . . . . 0.0 111.009 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 19.2 t -174.18 84.46 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 0.743 . . . . 0.0 110.019 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 34.2 t -178.06 107.37 0.05 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 110.051 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -157.57 77.57 0.19 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.525 1.141 . . . . 0.0 110.98 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.409 ' O ' ' HB2' ' A' ' 9' ' ' ALA . . . -174.84 108.51 0.11 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 0.779 . . . . 0.0 109.31 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.409 ' HB2' ' O ' ' A' ' 8' ' ' ALA . . . 179.96 169.34 1.23 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.111 . . . . 0.0 109.296 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 3.2 t 67.69 128.38 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.474 1.109 . . . . 0.0 109.976 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -144.66 155.89 43.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.295 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 158.19 -172.61 35.28 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.544 1.152 . . . . 0.0 110.995 179.94 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 90.6 p -122.71 88.49 2.94 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 0.758 . . . . 0.0 109.989 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 14.9 pt20 -173.29 145.42 1.29 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 110.312 179.949 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.8 mmmt -117.63 86.82 2.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 109.332 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 74.5 -70.33 1.66 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.485 1.116 . . . . 0.0 110.979 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 78.1 161.39 17.15 Favored Glycine 0 CA--C 1.53 0.991 0 N-CA-C 111.008 -0.837 . . . . 0.0 111.008 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.717 HG22 ' H ' ' A' ' 19' ' ' THR . 1.2 mt -111.04 -169.03 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.5 0.765 . . . . 0.0 109.273 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' THR . . . . . 0.884 ' HA ' HD23 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 167.45 171.29 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.534 1.147 . . . . 0.0 110.368 179.961 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.551 ' HG2' ' CZ2' ' A' ' 115' ' ' TRP . 0.0 OUTLIER -179.55 145.51 0.24 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 109.297 179.964 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 21' ' ' HIS . . . . . 0.416 ' N ' ' HG3' ' A' ' 20' ' ' LYS . 18.5 p-80 -153.82 128.89 9.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 109.578 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -175.54 162.91 32.47 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.543 1.152 . . . . 0.0 110.985 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 23' ' ' TRP . . . . . 0.411 ' CE3' ' HG2' ' A' ' 42' ' ' ARG . 81.7 m95 -73.48 119.44 17.71 Favored 'General case' 0 C--N 1.325 -0.465 0 N-CA-C 108.048 -1.093 . . . . 0.0 108.048 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.47 ' HB3' ' CD1' ' A' ' 45' ' ' PHE . 3.1 tp -122.55 172.5 8.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.279 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 25' ' ' TYR . . . . . 0.446 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 55.2 m-85 -122.8 104.17 9.11 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 110.985 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 18.4 ttpp -75.34 156.05 35.91 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 27' ' ' GLY . . . . . 0.415 ' N ' ' O ' ' A' ' 103' ' ' LEU . . . -125.49 -130.72 3.5 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.484 1.115 . . . . 0.0 111.005 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -168.5 -42.39 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 0.759 . . . . 0.0 109.3 -179.947 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.837 ' CE ' HD13 ' A' ' 103' ' ' LEU . 0.0 OUTLIER 66.18 116.0 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 111.016 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 30' ' ' ASN . . . . . 0.646 ' HB2' HG22 ' A' ' 35' ' ' VAL . 5.5 m120 -149.15 173.23 13.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.298 -179.951 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -42.37 -79.03 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.125 . . . . 0.0 109.999 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.561 ' HB3' HG12 ' A' ' 35' ' ' VAL . . . -53.36 171.26 0.08 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.455 1.097 . . . . 0.0 109.305 179.951 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.481 HG23 ' N ' ' A' ' 34' ' ' SER . 1.2 tp -89.22 -53.63 9.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 109.285 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 34' ' ' SER . . . . . 0.481 ' N ' HG23 ' A' ' 33' ' ' ILE . 0.4 OUTLIER -48.33 -24.86 1.35 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.527 1.142 . . . . 0.0 109.995 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.646 HG22 ' HB2' ' A' ' 30' ' ' ASN . 7.9 p -87.79 -38.39 11.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.681 ' CG2' HG11 ' A' ' 87' ' ' VAL . 0.5 OUTLIER -52.46 -42.37 64.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.524 1.14 . . . . 0.0 110.378 -179.969 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 37' ' ' MET . . . . . 0.436 ' HG2' HG22 ' A' ' 36' ' ' THR . 4.2 mtt -78.23 -39.14 41.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 111.008 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 38' ' ' ARG . . . . . 0.475 ' CG ' ' O ' ' A' ' 35' ' ' VAL . 6.0 mmt180 41.38 61.39 1.82 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.305 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 39' ' ' SER . . . . . 0.424 ' C ' ' O ' ' A' ' 38' ' ' ARG . 5.4 m 37.56 75.38 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 109.991 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.41 ' C ' ' O ' ' A' ' 39' ' ' SER . 13.1 m-85 -37.13 110.84 0.13 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 110.97 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -94.2 132.97 38.2 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.119 . . . . 0.0 109.323 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.446 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 0.0 OUTLIER -82.94 122.72 28.64 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.107 . . . . 0.0 110.274 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -133.4 164.04 28.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 110.295 179.942 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 44' ' ' PHE . . . . . 0.558 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 58.8 t80 -97.23 101.36 12.9 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.526 1.141 . . . . 0.0 111.019 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 45' ' ' PHE . . . . . 0.47 ' CD1' ' HB3' ' A' ' 24' ' ' LEU . 29.4 m-85 -84.2 111.82 19.71 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.132 . . . . 0.0 111.016 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.48 ' ND1' HD12 ' A' ' 65' ' ' ILE . 3.2 t-160 -109.3 129.24 55.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.139 . . . . 0.0 109.584 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 47' ' ' LEU . . . . . 0.884 HD23 ' HA ' ' A' ' 19' ' ' THR . 41.4 tp -98.02 134.45 41.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.447 1.092 . . . . 0.0 109.295 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 48' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -137.23 143.53 34.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.367 179.949 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 49' ' ' GLN . . . . . 0.586 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 42.0 tt0 -93.18 111.44 23.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.45 1.094 . . . . 0.0 110.297 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.531 HD22 ' O ' ' A' ' 54' ' ' SER . 0.5 OUTLIER -47.61 166.04 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.272 -179.979 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -83.01 67.08 3.82 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.466 1.104 . . . . 0.0 110.996 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 41.0 t0 -175.38 -42.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 0.763 . . . . 0.0 109.299 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 153.89 -34.65 0.73 Allowed Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.467 1.104 . . . . 0.0 111.026 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 54' ' ' SER . . . . . 0.531 ' O ' HD22 ' A' ' 50' ' ' LEU . 6.6 t -64.76 148.86 50.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.451 0.736 . . . . 0.0 110.074 179.945 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 55' ' ' TYR . . . . . 0.586 ' CE1' ' HB2' ' A' ' 49' ' ' GLN . 3.1 m-85 -109.73 159.05 17.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.149 . . . . 0.0 110.992 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 56' ' ' ASN . . . . . 0.451 ' CG ' HD21 ' A' ' 50' ' ' LEU . 7.3 m-20 -146.1 131.21 18.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 109.323 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.518 HD23 HD13 ' A' ' 73' ' ' ILE . 26.6 tp -91.72 101.67 14.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 1.4 m-20 -105.15 122.46 45.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.325 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 59' ' ' PHE . . . . . 0.534 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 19.0 p90 -107.04 136.58 46.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 110.985 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 60' ' ' TYR . . . . . 0.637 ' CG ' HG22 ' A' ' 65' ' ' ILE . 8.7 m-85 -113.57 158.64 20.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 111.023 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 1.2 ttmt -55.57 -36.18 66.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.339 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -135.75 -178.65 5.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 179.959 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 63' ' ' GLU . . . . . 0.62 ' O ' HG23 ' A' ' 65' ' ' ILE . 33.0 mt-10 -66.28 -42.95 87.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 110.359 179.91 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 51.6 mttt -60.09 98.31 0.06 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.441 1.088 . . . . 0.0 109.345 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.637 HG22 ' CG ' ' A' ' 60' ' ' TYR . 0.4 OUTLIER -89.81 -142.5 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 -179.97 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 66' ' ' SER . . . . . 0.497 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.4 t 85.3 -46.61 0.07 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 109.998 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 28.4 mttt -73.51 -171.15 0.94 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.305 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -69.88 127.11 92.69 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 110.255 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 174.54 12.61 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.487 1.782 . . . . 0.0 111.03 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 70' ' ' LYS . . . . . 0.522 ' HB2' ' CD2' ' A' ' 59' ' ' PHE . 0.1 OUTLIER -90.04 -25.68 20.68 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.48 1.113 . . . . 0.0 109.272 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.534 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . 175.54 162.13 26.17 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.525 1.14 . . . . 0.0 110.974 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 72' ' ' SER . . . . . 0.406 ' HA ' ' O ' ' A' ' 57' ' ' LEU . 0.5 OUTLIER -137.63 123.85 20.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 0.758 . . . . 0.0 110.029 179.962 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.577 HG12 ' CD2' ' A' ' 102' ' ' TYR . 3.4 mt -80.34 126.04 39.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 0.0 109.327 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 3.5 m-30 -75.79 77.45 2.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 111.03 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 75' ' ' LEU . . . . . 0.552 HD23 HG22 ' A' ' 73' ' ' ILE . 7.8 mt -53.04 -21.88 5.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 0.0 109.268 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 13.6 t70 -68.46 -22.81 64.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.268 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 67.9 m -107.77 -19.5 13.51 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.138 . . . . 0.0 109.999 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 78' ' ' CYS . . . . . 0.728 ' SG ' HD21 ' A' ' 123' ' ' LEU . 42.2 t -50.86 121.46 5.99 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 108.323 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 79' ' ' MET . . . . . 0.412 ' N ' ' O ' ' A' ' 95' ' ' LYS . 2.1 mtt -80.0 -28.52 39.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.149 . . . . 0.0 111.024 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 153.11 156.34 7.54 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.492 1.12 . . . . 0.0 111.007 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.758 HG22 HD12 ' A' ' 94' ' ' LEU . 40.4 t -87.11 139.95 16.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.44 0.729 . . . . 0.0 109.322 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 0.603 HG22 ' O ' ' A' ' 93' ' ' GLU . 17.6 m -112.85 170.09 4.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 109.349 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 34.7 mt-30 -104.98 137.0 43.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 0.0 110.29 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 84' ' ' ASN . . . . . 0.542 ' O ' ' HB3' ' A' ' 91' ' ' ALA . 3.3 t30 -150.05 85.65 1.41 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.528 1.142 . . . . 0.0 109.294 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 8.2 p30 -94.83 26.75 3.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.319 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 5.7 mmmt -89.3 -53.95 4.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.113 . . . . 0.0 109.301 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 87' ' ' VAL . . . . . 0.681 HG11 ' CG2' ' A' ' 36' ' ' THR . 16.5 m -72.03 -54.64 16.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.546 1.154 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 88' ' ' ARG . . . . . 0.992 ' HB3' ' HB2' ' A' ' 91' ' ' ALA . 5.9 ttm180 -132.17 129.69 40.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.438 1.086 . . . . 0.0 110.319 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 89' ' ' ARG . . . . . 0.455 ' C ' ' O ' ' A' ' 88' ' ' ARG . 0.1 OUTLIER -34.11 -37.59 0.05 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.1 . . . . 0.0 110.289 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 90' ' ' PHE . . . . . 0.439 ' N ' ' O ' ' A' ' 88' ' ' ARG . 13.9 m-85 -124.24 64.17 1.08 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 110.983 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 91' ' ' ALA . . . . . 0.992 ' HB2' ' HB3' ' A' ' 88' ' ' ARG . . . -118.1 128.66 54.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.342 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 92' ' ' PHE . . . . . 0.545 ' CZ ' ' HB3' ' A' ' 104' ' ' LEU . 1.4 p90 -128.57 141.3 51.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 110.974 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 93' ' ' GLU . . . . . 0.603 ' O ' HG22 ' A' ' 82' ' ' VAL . 4.6 tt0 -99.35 142.14 31.22 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.513 1.133 . . . . 0.0 110.311 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.758 HD12 HG22 ' A' ' 81' ' ' VAL . 1.8 mm? -100.33 110.75 22.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.516 1.135 . . . . 0.0 109.255 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.412 ' O ' ' N ' ' A' ' 79' ' ' MET . 9.2 mmtt -81.84 120.87 25.73 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 109.314 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 31.2 mmm -111.73 166.99 10.7 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 1.153 . . . . 0.0 110.996 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -93.9 -15.21 25.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 110.321 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 98' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 99' ' ' LYS . 1.0 OUTLIER -86.47 42.96 1.03 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 109.303 179.976 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 99' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 98' ' ' ASP . 6.6 mttt 39.49 61.88 1.29 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.279 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 100' ' ' SER . . . . . . . . . . . . . 1.5 m -167.74 163.56 14.25 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 110.018 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 101' ' ' SER . . . . . 0.45 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.3 OUTLIER -163.3 143.78 9.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.474 1.109 . . . . 0.0 109.998 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 102' ' ' TYR . . . . . 0.676 ' HB2' HD23 ' A' ' 94' ' ' LEU . 57.8 m-85 -103.82 154.76 19.23 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.529 1.143 . . . . 0.0 110.968 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 103' ' ' LEU . . . . . 0.837 HD13 ' CE ' ' A' ' 29' ' ' MET . 25.9 tp -110.93 94.8 5.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.131 . . . . 0.0 109.329 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 104' ' ' LEU . . . . . 0.545 ' HB3' ' CZ ' ' A' ' 92' ' ' PHE . 5.9 mp -93.62 157.84 15.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.105 . . . . 0.0 109.309 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -160.82 132.56 5.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.53 1.144 . . . . 0.0 109.301 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 106' ' ' ALA . . . . . 0.744 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -105.13 177.71 4.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 0.0 109.329 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 57.6 t0 -90.37 -41.46 11.48 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 109.272 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 20.1 m -115.9 142.62 46.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.996 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 109' ' ' GLU . . . . . 0.444 ' O ' ' HB3' ' A' ' 112' ' ' MET . 1.3 pm0 -39.83 -50.43 2.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.457 1.098 . . . . 0.0 110.325 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.635 HG13 ' H ' ' A' ' 111' ' ' GLU . 0.7 OUTLIER -50.57 -66.64 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.517 1.135 . . . . 0.0 109.318 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 111' ' ' GLU . . . . . 0.744 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 1.9 mt-10 -44.91 -29.58 0.84 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.275 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 112' ' ' MET . . . . . 0.552 ' HB2' ' HB3' ' A' ' 106' ' ' ALA . 2.5 ttp -82.72 -33.37 27.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 0.0 110.965 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 113' ' ' GLU . . . . . 0.468 ' N ' ' O ' ' A' ' 110' ' ' VAL . 8.0 pt-20 -81.2 -37.64 28.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.496 1.123 . . . . 0.0 110.3 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -47.94 -47.6 32.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 110.337 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 115' ' ' TRP . . . . . 0.551 ' CZ2' ' HG2' ' A' ' 20' ' ' LYS . 90.0 m95 -71.11 -56.8 5.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 108.037 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 116' ' ' ILE . . . . . 0.445 ' O ' ' ND2' ' A' ' 120' ' ' ASN . 19.2 mt -40.49 -30.35 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.315 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 117' ' ' THR . . . . . 0.431 ' N ' ' C ' ' A' ' 115' ' ' TRP . 0.9 OUTLIER -88.71 -53.28 4.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 0.0 110.371 -179.996 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 118' ' ' ILE . . . . . 0.748 HG22 HD12 ' A' ' 119' ' ' LEU . 1.0 OUTLIER -51.97 -53.76 16.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.542 1.151 . . . . 0.0 109.317 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.748 HD12 HG22 ' A' ' 118' ' ' ILE . 7.7 mp -53.2 -58.49 6.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 109.284 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 120' ' ' ASN . . . . . 0.445 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 34.9 m-20 -54.24 -38.96 66.33 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.345 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 121' ' ' LYS . . . . . 0.424 ' HB2' ' O ' ' A' ' 117' ' ' THR . 9.4 tptt -53.46 -55.03 28.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.133 . . . . 0.0 109.286 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 122' ' ' ILE . . . . . 0.644 HD12 ' O ' ' A' ' 118' ' ' ILE . 3.6 mp -64.18 -36.05 75.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 109.296 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 123' ' ' LEU . . . . . 0.728 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -70.86 -18.75 62.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.324 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 124' ' ' GLN . . . . . 0.443 ' N ' ' O ' ' A' ' 120' ' ' ASN . 44.6 mt-30 -93.75 -26.18 17.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 110.317 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 125' ' ' LEU . . . . . 0.459 ' CD2' HD11 ' A' ' 18' ' ' ILE . 0.7 OUTLIER -92.21 -47.12 7.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.113 . . . . 0.0 109.257 -179.948 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 126' ' ' ASN . . . . . 0.495 ' ND2' ' HA ' ' A' ' 123' ' ' LEU . 40.3 p-10 -49.26 -33.96 14.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 127' ' ' PHE . . . . . 0.495 ' N ' ' OD1' ' A' ' 126' ' ' ASN . 1.9 t80 -66.19 -42.11 89.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.127 . . . . 0.0 110.999 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 -79.96 -26.75 39.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.102 . . . . 0.0 110.315 -180.0 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -68.92 -25.44 64.58 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.553 1.158 . . . . 0.0 109.313 179.957 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -75.42 -47.77 25.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 109.328 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 23.7 mmt -66.38 -29.15 69.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.431 1.082 . . . . 0.0 111.037 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 132' ' ' GLN . . . . . 0.486 ' CG ' ' N ' ' A' ' 133' ' ' GLU . 1.6 pt20 -74.36 -46.19 42.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 110.258 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 133' ' ' GLU . . . . . 0.486 ' N ' ' CG ' ' A' ' 132' ' ' GLN . 1.1 mm-40 -66.28 -31.5 72.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 110.351 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 1.5 ttpm? -47.15 -49.43 22.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.143 . . . . 0.0 109.304 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -81.33 51.46 1.63 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.453 1.096 . . . . 0.0 110.298 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 10.7 t30 178.24 91.46 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.499 1.124 . . . . 0.0 109.295 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . 103.23 149.56 21.21 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.546 1.154 . . . . 0.0 110.958 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 54.7 m-20 -78.63 171.66 14.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 0.739 . . . . 0.0 109.322 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 68.3 m 63.96 126.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.115 . . . . 0.0 109.959 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 2.8 p80 -165.64 149.6 8.22 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.62 179.961 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -146.49 134.94 21.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 110.3 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 3.1 t70 179.92 168.74 1.24 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.123 . . . . 0.0 109.268 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -154.51 169.18 24.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.14 . . . . 0.0 109.318 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 42.1 tt0 -124.7 126.45 45.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.551 1.157 . . . . 0.0 110.309 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -89.6 174.31 7.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.11 . . . . 0.0 110.027 179.959 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -137.88 119.84 1.91 Allowed Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.539 1.149 . . . . 0.0 111.035 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 -177.76 3.69 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.478 1.778 . . . . 0.0 111.006 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 77.5 p -123.92 168.47 12.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.965 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -165.81 105.94 0.71 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 0.0 110.027 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.014 0 O-C-N 124.505 1.128 . . . . 0.0 111.01 179.978 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.997 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 92.3 p 55.86 166.02 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 0.756 . . . . 0.0 109.98 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 13.2 m -168.07 132.57 1.73 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.952 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -76.84 162.96 52.2 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.532 1.145 . . . . 0.0 111.0 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.4 m -175.75 170.77 2.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 0.753 . . . . 0.0 110.014 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 5.1 t -165.61 130.09 2.36 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 0.0 110.024 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 159.64 -134.3 3.66 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.492 1.12 . . . . 0.0 110.971 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -171.01 178.78 3.29 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 0.748 . . . . 0.0 109.293 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -171.84 170.32 5.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 109.322 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' SER . . . . . 0.415 ' CB ' ' OE2' ' A' ' 133' ' ' GLU . 1.2 m -170.85 73.89 0.06 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.111 . . . . 0.0 110.031 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 10.6 mt -100.16 154.49 18.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.265 -179.957 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 138.81 77.47 0.06 OUTLIER Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.492 1.12 . . . . 0.0 111.018 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 20.6 p 47.74 88.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.457 0.74 . . . . 0.0 110.014 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.8 mp0 -87.41 154.76 20.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.55 1.156 . . . . 0.0 110.294 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 10.9 ttpt -97.0 117.02 30.23 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.268 -179.961 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -158.69 -118.44 0.53 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.469 1.106 . . . . 0.0 110.994 -179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 101.22 45.12 1.91 Allowed Glycine 0 CA--C 1.531 1.041 0 N-CA-C 110.966 -0.854 . . . . 0.0 110.966 179.95 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.685 HG22 ' H ' ' A' ' 19' ' ' THR . 1.1 mt -111.71 -169.44 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.575 0.809 . . . . 0.0 109.263 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 19' ' ' THR . . . . . 0.807 ' HA ' HD23 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 169.92 170.87 0.06 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.502 1.126 . . . . 0.0 110.392 -179.979 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.558 ' HG2' ' CZ2' ' A' ' 115' ' ' TRP . 0.0 OUTLIER -179.25 142.78 0.19 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.322 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 21' ' ' HIS . . . . . 0.435 ' N ' ' HG3' ' A' ' 20' ' ' LYS . 46.1 p-80 -143.24 140.62 30.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.607 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 162.3 167.12 22.26 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.513 1.133 . . . . 0.0 111.031 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 71.3 m95 -82.41 155.14 24.83 Favored 'General case' 0 C--N 1.324 -0.507 0 N-CA-C 108.005 -1.109 . . . . 0.0 108.005 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.682 HD11 ' CD1' ' A' ' 115' ' ' TRP . 8.8 mt -147.22 -176.71 5.33 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.572 1.17 . . . . 0.0 109.3 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 25' ' ' TYR . . . . . 0.756 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 29.0 m-85 -129.72 84.79 2.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.102 . . . . 0.0 110.941 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.428 ' HG2' ' N ' ' A' ' 27' ' ' GLY . 0.9 OUTLIER -82.81 142.31 31.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.276 179.993 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 27' ' ' GLY . . . . . 0.428 ' N ' ' HG2' ' A' ' 26' ' ' LYS . . . -143.36 -155.65 6.51 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.466 1.103 . . . . 0.0 111.053 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 28' ' ' ASN . . . . . 0.404 ' O ' ' O ' ' A' ' 36' ' ' THR . 10.5 t30 -132.09 112.6 12.48 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.528 0.781 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.606 ' HG2' HD12 ' A' ' 103' ' ' LEU . 0.0 OUTLIER -81.88 125.51 30.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 111.006 179.944 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 30' ' ' ASN . . . . . 0.656 ' HB2' HG22 ' A' ' 35' ' ' VAL . 0.7 OUTLIER -133.58 179.79 6.0 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.322 179.969 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 5.5 m -46.45 -82.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 110.018 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.639 ' HB3' HG12 ' A' ' 35' ' ' VAL . . . -50.61 178.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.087 . . . . 0.0 109.304 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.473 HD11 ' HB3' ' A' ' 86' ' ' LYS . 3.0 tp -93.72 -50.74 11.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.471 1.107 . . . . 0.0 109.311 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 34' ' ' SER . . . . . 0.433 ' N ' ' CG2' ' A' ' 33' ' ' ILE . 58.9 m -54.99 -19.1 6.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.028 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.656 HG22 ' HB2' ' A' ' 30' ' ' ASN . 10.8 p -93.84 -18.1 7.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.438 1.086 . . . . 0.0 109.295 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.662 ' CG2' HG11 ' A' ' 87' ' ' VAL . 0.5 OUTLIER -75.64 -50.97 13.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 0.0 110.369 -179.962 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 37' ' ' MET . . . . . 0.452 ' N ' HG22 ' A' ' 36' ' ' THR . 5.8 mtt -60.53 -39.96 89.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 111.027 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 38' ' ' ARG . . . . . . . . . . . . . 3.7 mmm180 39.37 41.2 0.65 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 110.303 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 39' ' ' SER . . . . . 0.415 ' O ' ' C ' ' A' ' 40' ' ' PHE . 1.6 m 55.28 75.56 0.31 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.138 . . . . 0.0 110.02 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.666 ' HE1' HD13 ' A' ' 103' ' ' LEU . 2.2 m-30 -35.92 114.57 0.28 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 0.0 111.011 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 1.9 tmtt? -92.86 130.14 38.55 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.508 1.13 . . . . 0.0 109.241 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.468 ' HB2' ' CE1' ' A' ' 25' ' ' TYR . 6.8 ttt180 -84.93 125.8 32.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.573 1.17 . . . . 0.0 110.282 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 2.5 mtm-85 -149.36 153.4 37.36 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 0.0 110.29 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 44' ' ' PHE . . . . . 0.406 ' O ' ' HA ' ' A' ' 59' ' ' PHE . 32.2 t80 -78.99 139.63 38.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 110.96 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 45' ' ' PHE . . . . . . . . . . . . . 11.6 m-85 -128.36 111.47 13.37 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 110.964 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.499 ' ND1' HD12 ' A' ' 65' ' ' ILE . 1.6 t-160 -110.25 130.35 55.56 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.43 1.082 . . . . 0.0 109.557 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 47' ' ' LEU . . . . . 0.807 HD23 ' HA ' ' A' ' 19' ' ' THR . 57.3 tp -87.92 130.47 34.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 0.0 109.303 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 48' ' ' ILE . . . . . 0.442 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -136.25 144.62 32.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 -179.972 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 49' ' ' GLN . . . . . 0.574 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 25.1 tt0 -91.84 118.18 30.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 0.0 110.284 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.778 HD21 ' CG ' ' A' ' 56' ' ' ASN . 0.8 OUTLIER -50.83 166.42 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 0.0 109.306 -179.982 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -80.03 53.19 4.35 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.501 1.126 . . . . 0.0 110.994 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 28.0 m-20 -155.9 -57.16 0.09 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 0.755 . . . . 0.0 109.256 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 168.29 -33.88 0.19 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.511 1.132 . . . . 0.0 110.999 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 73.9 m -63.09 169.35 3.47 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 0.771 . . . . 0.0 110.002 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 55' ' ' TYR . . . . . 0.759 ' HB2' HG21 ' A' ' 122' ' ' ILE . 2.0 m-85 -121.71 142.38 50.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 110.971 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 56' ' ' ASN . . . . . 0.778 ' CG ' HD21 ' A' ' 50' ' ' LEU . 13.1 m-20 -133.54 132.48 40.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.28 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.403 ' O ' ' HA ' ' A' ' 72' ' ' SER . 33.7 tp -92.31 102.86 15.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.454 1.096 . . . . 0.0 109.327 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 5.5 m-20 -97.57 135.32 39.57 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.138 . . . . 0.0 109.324 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 59' ' ' PHE . . . . . 0.511 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 30.7 p90 -115.89 142.73 46.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.109 . . . . 0.0 111.01 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 60' ' ' TYR . . . . . 0.466 ' CD1' HG22 ' A' ' 65' ' ' ILE . 15.4 m-85 -121.86 166.36 14.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.462 1.101 . . . . 0.0 110.962 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 1.2 ttpt -71.42 -29.52 64.99 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.118 . . . . 0.0 109.321 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 2.2 p30 -134.57 172.73 12.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 109.316 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 63' ' ' GLU . . . . . 0.612 ' O ' HG23 ' A' ' 65' ' ' ILE . 15.1 mt-10 -64.64 -37.32 87.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 110.297 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 45.3 mttt -60.89 97.99 0.06 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 109.317 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.612 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.5 OUTLIER -91.8 -141.7 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.14 . . . . 0.0 109.354 179.961 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 66' ' ' SER . . . . . 0.439 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.1 t 81.67 -55.03 0.26 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.46 1.1 . . . . 0.0 110.056 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 14.3 mttt -63.76 -163.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.112 . . . . 0.0 109.319 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -81.26 127.23 74.57 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 110.301 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -178.72 4.37 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.467 1.772 . . . . 0.0 110.959 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 70' ' ' LYS . . . . . 0.503 ' HB2' ' CE2' ' A' ' 59' ' ' PHE . 5.2 mmtt -93.5 -18.61 22.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.112 . . . . 0.0 109.33 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.511 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . 175.88 -154.46 17.31 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.456 1.098 . . . . 0.0 111.028 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 72' ' ' SER . . . . . 0.403 ' HA ' ' O ' ' A' ' 57' ' ' LEU . 34.8 t -173.21 169.23 4.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.445 0.733 . . . . 0.0 109.963 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.85 HG22 HD23 ' A' ' 75' ' ' LEU . 2.8 mt -120.4 123.81 71.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.451 1.095 . . . . 0.0 109.304 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 13.7 m-85 -76.73 79.24 3.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 111.012 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 75' ' ' LEU . . . . . 0.85 HD23 HG22 ' A' ' 73' ' ' ILE . 18.5 mt -53.75 -30.29 43.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.323 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 4.5 p-10 -63.54 -23.01 67.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.477 1.111 . . . . 0.0 109.283 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 4.8 m -104.05 -32.76 9.05 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.146 . . . . 0.0 110.028 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 78' ' ' CYS . . . . . 0.532 ' HB3' HD11 ' A' ' 123' ' ' LEU . 7.7 t -43.63 133.7 4.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.13 . . . . 0.0 108.278 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 3.8 mtp -86.74 -37.15 18.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 111.011 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 80' ' ' GLY . . . . . 0.722 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 166.7 178.72 39.44 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.518 1.136 . . . . 0.0 110.992 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.496 HG22 ' CD1' ' A' ' 94' ' ' LEU . 5.5 t -108.37 126.72 65.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.537 0.786 . . . . 0.0 109.285 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 0.644 HG22 ' O ' ' A' ' 93' ' ' GLU . 27.4 m -98.92 165.34 2.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.522 1.139 . . . . 0.0 109.295 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 6.1 mt-30 -107.12 133.24 52.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.464 1.102 . . . . 0.0 110.296 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 84' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -123.93 -170.64 2.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.152 . . . . 0.0 109.306 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 1.9 t-20 173.92 -34.76 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 109.314 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 86' ' ' LYS . . . . . 0.473 ' HB3' HD11 ' A' ' 33' ' ' ILE . 14.0 mmtt -51.23 -23.9 3.87 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.137 . . . . 0.0 109.267 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 87' ' ' VAL . . . . . 0.662 HG11 ' CG2' ' A' ' 36' ' ' THR . 11.1 m -99.42 -54.32 6.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 109.321 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 88' ' ' ARG . . . . . 0.662 ' HB3' ' HB2' ' A' ' 91' ' ' ALA . 1.8 ttm180 -147.84 131.92 17.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 110.31 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 89' ' ' ARG . . . . . 0.462 ' C ' ' O ' ' A' ' 88' ' ' ARG . 0.1 OUTLIER -34.18 -46.67 0.26 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 110.3 -179.992 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 90' ' ' PHE . . . . . 0.456 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 3.4 m-85 -115.04 78.39 1.16 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 111.015 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 91' ' ' ALA . . . . . 0.662 ' HB2' ' HB3' ' A' ' 88' ' ' ARG . . . -135.83 130.34 33.79 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.27 -179.943 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 92' ' ' PHE . . . . . 0.561 ' CE2' ' HB2' ' A' ' 104' ' ' LEU . 8.2 p90 -129.59 136.8 50.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.566 1.166 . . . . 0.0 111.026 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 93' ' ' GLU . . . . . 0.644 ' O ' HG22 ' A' ' 82' ' ' VAL . 1.9 tt0 -98.87 142.05 30.88 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.136 . . . . 0.0 110.276 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.994 HD11 ' CD2' ' A' ' 119' ' ' LEU . 2.9 mm? -97.82 104.13 16.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 109.325 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 14.5 mmtt -74.01 108.79 7.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.154 . . . . 0.0 109.34 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 96' ' ' MET . . . . . 0.577 ' HG3' ' CE2' ' A' ' 102' ' ' TYR . 79.5 mmm -98.31 161.17 13.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 110.938 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -93.63 -14.57 26.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.436 1.085 . . . . 0.0 110.245 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 56.2 m-20 -86.94 44.89 1.21 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.14 . . . . 0.0 109.329 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 99' ' ' LYS . . . . . 0.403 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.4 OUTLIER 41.49 80.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.112 . . . . 0.0 109.285 -179.99 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 100' ' ' SER . . . . . 0.403 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 5.6 t 166.22 170.43 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 109.963 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 101' ' ' SER . . . . . 0.426 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 1.8 p -165.11 138.91 4.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 109.997 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 102' ' ' TYR . . . . . 0.577 ' CE2' ' HG3' ' A' ' 96' ' ' MET . 10.8 m-85 -101.96 123.79 46.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 111.037 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 103' ' ' LEU . . . . . 0.666 HD13 ' HE1' ' A' ' 40' ' ' PHE . 0.6 OUTLIER -85.17 95.35 9.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.473 1.108 . . . . 0.0 109.273 -179.992 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 104' ' ' LEU . . . . . 0.561 ' HB2' ' CE2' ' A' ' 92' ' ' PHE . 80.7 mt -91.97 160.1 15.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.11 . . . . 0.0 109.319 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 105' ' ' ALA . . . . . 0.756 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -162.94 143.36 9.39 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 0.0 109.304 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 106' ' ' ALA . . . . . 0.805 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -109.15 169.71 8.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 109.308 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 30.6 m-20 -82.66 -15.92 50.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 109.327 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 73.4 m -144.71 163.88 32.66 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.116 . . . . 0.0 109.981 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 109' ' ' GLU . . . . . 0.401 ' O ' ' HB3' ' A' ' 112' ' ' MET . 15.1 pt-20 -55.84 -44.84 78.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.68 HG13 ' H ' ' A' ' 111' ' ' GLU . 5.4 p -55.76 -61.81 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 109.318 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 111' ' ' GLU . . . . . 0.805 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 13.3 mt-10 -54.05 -18.77 3.93 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 110.315 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 112' ' ' MET . . . . . 0.456 ' SD ' ' HA ' ' A' ' 90' ' ' PHE . 3.0 ttp -90.54 -32.67 16.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.138 . . . . 0.0 111.019 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 113' ' ' GLU . . . . . 0.401 ' HG2' ' O ' ' A' ' 110' ' ' VAL . 6.3 pt-20 -84.72 -34.5 22.91 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.467 1.104 . . . . 0.0 110.281 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 114' ' ' GLU . . . . . 0.409 ' HG3' ' O ' ' A' ' 110' ' ' VAL . 1.8 mt-10 -52.58 -56.93 11.86 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.438 1.086 . . . . 0.0 110.263 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 115' ' ' TRP . . . . . 0.682 ' CD1' HD11 ' A' ' 24' ' ' LEU . 92.7 m95 -65.41 -56.34 13.06 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 108.017 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 116' ' ' ILE . . . . . 0.454 ' C ' ' O ' ' A' ' 115' ' ' TRP . 4.9 mt -36.06 -34.93 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.525 1.141 . . . . 0.0 109.366 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 117' ' ' THR . . . . . 0.612 ' O ' ' N ' ' A' ' 121' ' ' LYS . 1.0 OUTLIER -81.83 -66.84 0.84 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 110.43 179.937 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 118' ' ' ILE . . . . . 0.834 ' O ' HD12 ' A' ' 122' ' ' ILE . 1.2 mp -39.23 -50.29 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.994 ' CD2' HD11 ' A' ' 94' ' ' LEU . 2.6 mp -54.56 -64.49 0.82 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.298 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 120' ' ' ASN . . . . . 0.588 ' OD1' ' C ' ' A' ' 120' ' ' ASN . 18.4 p30 -63.76 -10.41 19.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.446 1.091 . . . . 0.0 109.314 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 121' ' ' LYS . . . . . 0.612 ' N ' ' O ' ' A' ' 117' ' ' THR . 4.3 tptt -75.32 -56.54 4.62 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.327 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 122' ' ' ILE . . . . . 0.834 HD12 ' O ' ' A' ' 118' ' ' ILE . 4.6 mp -68.35 -33.17 58.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.507 1.129 . . . . 0.0 109.325 179.948 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 123' ' ' LEU . . . . . 0.722 HD23 ' HA2' ' A' ' 80' ' ' GLY . 0.0 OUTLIER -57.63 -59.52 5.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.456 1.097 . . . . 0.0 109.332 179.998 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 5.3 mm-40 -61.11 -44.22 97.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 110.321 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 125' ' ' LEU . . . . . 0.532 ' CD2' HD11 ' A' ' 18' ' ' ILE . 5.1 mp -60.81 -37.68 82.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 126' ' ' ASN . . . . . 0.442 ' N ' ' O ' ' A' ' 122' ' ' ILE . 2.4 m-20 -61.91 -38.12 87.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 18.1 t80 -68.09 -45.59 73.31 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.465 1.103 . . . . 0.0 111.004 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 4.8 mt-10 -67.49 -23.65 65.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 0.0 110.329 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -69.29 -31.37 69.83 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 109.307 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -72.77 -47.65 44.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.3 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 12.3 mmt -71.23 -17.88 62.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 110.986 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -82.8 -37.98 23.75 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.135 . . . . 0.0 110.284 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 133' ' ' GLU . . . . . 0.448 ' HG2' ' N ' ' A' ' 134' ' ' LYS . 2.0 pt-20 -82.7 -29.8 29.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 110.319 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 134' ' ' LYS . . . . . 0.448 ' N ' ' HG2' ' A' ' 133' ' ' GLU . 2.8 ttpt -43.45 -51.3 6.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 109.326 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 6.2 mmt180 -102.11 53.35 0.8 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 110.321 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 37.2 t-20 -171.19 94.89 0.18 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.138 . . . . 0.0 109.286 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . 90.1 -92.6 1.79 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.498 1.124 . . . . 0.0 110.992 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -176.36 162.14 2.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.455 0.738 . . . . 0.0 109.284 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 84.2 p -118.58 84.82 2.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 110.015 179.955 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 20.2 t-80 -75.01 169.18 18.52 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.611 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -141.22 80.66 1.75 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 110.323 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 11.7 t0 -84.11 94.67 8.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 109.315 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 17.9 m-20 -70.34 151.45 45.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.118 . . . . 0.0 109.344 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER 179.41 77.26 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 110.309 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 179.98 161.31 0.92 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.447 1.092 . . . . 0.0 109.97 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -137.64 -168.25 11.29 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.496 1.122 . . . . 0.0 110.987 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 178.73 6.86 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.53 1.805 . . . . 0.0 111.022 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 64.9 m -161.89 118.78 2.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 0.0 109.996 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 3.1 t -57.56 121.21 9.78 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.446 1.091 . . . . 0.0 109.975 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.999 0 O-C-N 124.484 1.115 . . . . 0.0 111.004 -179.994 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.974 0 N-CA-C 111.027 -0.829 . . . . 0.0 111.027 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.1 m -103.6 162.41 13.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 0.76 . . . . 0.0 110.029 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 31.7 t -116.97 -67.05 1.02 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.144 . . . . 0.0 110.023 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 121.82 -165.97 14.63 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.515 1.135 . . . . 0.0 110.996 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 41.0 t -173.72 98.63 0.11 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.517 0.775 . . . . 0.0 110.034 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.2 t -170.99 171.48 5.85 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.506 1.128 . . . . 0.0 110.021 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -64.82 -136.69 0.02 OUTLIER Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.47 1.106 . . . . 0.0 110.992 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . 62.58 132.63 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.49 0.759 . . . . 0.0 109.257 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -172.6 127.69 0.52 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.101 . . . . 0.0 109.322 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 175.59 83.45 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.461 1.101 . . . . 0.0 110.006 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.534 HD23 ' C ' ' A' ' 11' ' ' LEU . 0.4 OUTLIER -161.91 174.59 12.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 0.0 109.293 179.994 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 73.33 151.34 1.72 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.505 1.128 . . . . 0.0 110.983 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 59.65 173.28 0.08 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 0.759 . . . . 0.0 109.982 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 72.35 140.34 0.06 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 110.284 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.413 ' O ' ' C ' ' A' ' 16' ' ' GLY . 25.3 mttt -87.65 -169.77 2.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.12 . . . . 0.0 109.259 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' GLY . . . . . 0.413 ' C ' ' O ' ' A' ' 15' ' ' LYS . . . -36.0 -91.76 0.01 OUTLIER Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.533 1.146 . . . . 0.0 111.041 179.964 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 130.43 -107.29 0.76 Allowed Glycine 0 CA--C 1.531 1.056 0 N-CA-C 110.995 -0.842 . . . . 0.0 110.995 179.96 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.756 HG22 ' H ' ' A' ' 19' ' ' THR . 1.6 mt -112.3 -172.06 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.521 0.777 . . . . 0.0 109.294 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' THR . . . . . 0.819 ' HA ' HD23 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 170.07 169.49 0.06 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.145 . . . . 0.0 110.418 -179.999 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.522 ' HE3' ' CE2' ' A' ' 115' ' ' TRP . 45.6 tttp -177.31 166.57 2.32 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 19.1 p-80 -154.7 158.9 40.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.598 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 147.75 179.7 23.96 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.477 1.11 . . . . 0.0 111.035 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 23' ' ' TRP . . . . . 0.432 ' CH2' ' HA ' ' A' ' 62' ' ' ASP . 17.8 m95 -110.58 116.74 31.89 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.042 -1.096 . . . . 0.0 108.042 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.911 HD11 ' CD1' ' A' ' 115' ' ' TRP . 5.9 mt -104.14 -177.32 3.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.307 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 25' ' ' TYR . . . . . 0.833 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 22.0 m-85 -119.37 95.35 4.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.137 . . . . 0.0 110.994 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.5 ttpt -83.44 155.01 23.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.443 1.089 . . . . 0.0 109.311 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 27' ' ' GLY . . . . . 0.496 ' O ' ' CB ' ' A' ' 28' ' ' ASN . . . -157.47 -43.12 0.02 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.522 1.138 . . . . 0.0 111.016 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 28' ' ' ASN . . . . . 0.496 ' CB ' ' O ' ' A' ' 27' ' ' GLY . 8.3 t30 82.53 109.19 0.06 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 0.768 . . . . 0.0 109.312 -179.955 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.667 ' HG3' HD13 ' A' ' 103' ' ' LEU . 0.0 OUTLIER -66.67 156.86 34.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 111.018 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 30' ' ' ASN . . . . . 0.692 ' CB ' HG22 ' A' ' 35' ' ' VAL . 2.4 m120 -160.5 -177.61 6.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.288 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 31' ' ' SER . . . . . 0.437 ' O ' ' O ' ' A' ' 32' ' ' ALA . 23.8 m -48.63 -93.94 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 109.984 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.449 ' C ' HG12 ' A' ' 35' ' ' VAL . . . -47.35 175.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 0.0 109.271 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.504 HG23 ' N ' ' A' ' 34' ' ' SER . 1.9 tp -82.83 -54.39 9.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 34' ' ' SER . . . . . 0.504 ' N ' HG23 ' A' ' 33' ' ' ILE . 4.4 m -48.28 -36.38 14.0 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.559 1.162 . . . . 0.0 110.025 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.692 HG22 ' CB ' ' A' ' 30' ' ' ASN . 14.8 p -76.16 -29.67 19.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 0.0 109.287 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.587 ' CG2' HG11 ' A' ' 87' ' ' VAL . 0.5 OUTLIER -63.42 -52.59 60.89 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 110.451 179.998 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 37' ' ' MET . . . . . 0.471 ' N ' ' CG2' ' A' ' 36' ' ' THR . 3.6 mtt -68.93 -51.85 35.48 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.136 . . . . 0.0 110.967 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 38' ' ' ARG . . . . . 0.435 ' O ' ' C ' ' A' ' 39' ' ' SER . 3.6 mmm180 52.64 64.59 1.8 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 0.0 110.322 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 39' ' ' SER . . . . . 0.435 ' C ' ' O ' ' A' ' 38' ' ' ARG . 13.9 m 35.02 71.74 0.11 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.101 . . . . 0.0 110.016 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.401 ' C ' ' O ' ' A' ' 39' ' ' SER . 8.7 m-85 -37.27 104.1 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 110.973 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.19 145.62 24.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.514 1.134 . . . . 0.0 109.316 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.449 ' HA ' ' O ' ' A' ' 24' ' ' LEU . 12.2 ttp180 -93.54 132.14 38.12 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.547 1.155 . . . . 0.0 110.321 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 2.4 mpp_? -143.74 154.16 43.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.527 1.142 . . . . 0.0 110.261 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 44' ' ' PHE . . . . . 0.564 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 12.2 t80 -82.83 100.68 10.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 110.997 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 45' ' ' PHE . . . . . 1.047 ' CD2' HD11 ' A' ' 57' ' ' LEU . 5.0 m-85 -74.6 104.98 5.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.483 1.115 . . . . 0.0 110.985 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.47 ' O ' HD22 ' A' ' 57' ' ' LEU . 4.7 t-160 -109.18 121.46 45.2 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.522 1.139 . . . . 0.0 109.589 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 47' ' ' LEU . . . . . 0.819 HD23 ' HA ' ' A' ' 19' ' ' THR . 45.3 tp -93.29 136.39 33.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 109.304 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 48' ' ' ILE . . . . . 0.442 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -143.92 146.24 21.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.27 -179.993 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 49' ' ' GLN . . . . . 0.524 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 52.5 tt0 -81.64 134.31 35.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 110.302 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.615 HD23 ' C ' ' A' ' 54' ' ' SER . 1.6 mm? -55.0 -171.44 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.302 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 51' ' ' GLY . . . . . 0.474 ' C ' ' O ' ' A' ' 50' ' ' LEU . . . -31.09 -42.44 0.07 OUTLIER Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.501 1.126 . . . . 0.0 111.018 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 52' ' ' ASP . . . . . 0.411 ' N ' ' O ' ' A' ' 50' ' ' LEU . 6.0 m-20 166.15 75.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 0.788 . . . . 0.0 109.296 179.957 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 164.74 -89.39 0.1 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.529 1.143 . . . . 0.0 110.947 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 54' ' ' SER . . . . . 0.615 ' C ' HD23 ' A' ' 50' ' ' LEU . 73.7 m -62.12 171.85 1.63 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 0.766 . . . . 0.0 110.021 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 55' ' ' TYR . . . . . 0.61 ' HB2' HG21 ' A' ' 122' ' ' ILE . 1.5 m-30 -123.21 161.39 24.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 110.97 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 56' ' ' ASN . . . . . 0.536 ' ND2' ' O ' ' A' ' 55' ' ' TYR . 0.9 OUTLIER -152.63 123.72 7.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.33 179.99 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 1.047 HD11 ' CD2' ' A' ' 45' ' ' PHE . 1.5 tm? -91.52 102.1 14.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 0.0 109.242 -179.936 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 3.4 m-20 -102.26 119.52 38.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.277 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 59' ' ' PHE . . . . . 0.557 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 28.2 p90 -100.63 136.17 40.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 111.037 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 60' ' ' TYR . . . . . 0.651 ' CG ' HG22 ' A' ' 65' ' ' ILE . 32.2 m-85 -113.56 175.91 5.25 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 111.003 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 61' ' ' LYS . . . . . 0.404 ' HB3' ' CE ' ' A' ' 70' ' ' LYS . 0.0 OUTLIER -75.47 -28.66 59.32 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.516 1.135 . . . . 0.0 109.313 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 62' ' ' ASP . . . . . 0.432 ' HA ' ' CH2' ' A' ' 23' ' ' TRP . 0.2 OUTLIER -141.43 -173.85 3.87 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.345 179.957 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 63' ' ' GLU . . . . . 0.564 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 2.2 mt-10 -73.97 -42.78 59.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 110.305 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 22.3 mttm -61.22 86.53 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.53 1.144 . . . . 0.0 109.275 -179.93 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.651 HG22 ' CG ' ' A' ' 60' ' ' TYR . 0.3 OUTLIER -77.25 -137.2 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.479 1.112 . . . . 0.0 109.319 179.976 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 66' ' ' SER . . . . . 0.44 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 3.8 t 81.95 -50.28 0.23 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 110.002 179.945 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 17.8 mmtp -67.54 -168.27 0.08 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 109.254 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 32.5 mt-10 -74.34 127.12 88.2 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.563 1.164 . . . . 0.0 110.305 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 150.06 37.65 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.515 1.798 . . . . 0.0 111.043 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 70' ' ' LYS . . . . . 0.418 ' HB2' ' CD1' ' A' ' 59' ' ' PHE . 0.8 OUTLIER -62.91 -30.4 71.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 0.0 109.31 179.97 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.557 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -174.55 174.57 46.62 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.514 1.133 . . . . 0.0 111.048 -179.962 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -141.93 145.19 34.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 0.753 . . . . 0.0 110.004 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.755 HD12 HD12 ' A' ' 57' ' ' LEU . 42.1 mt -106.38 105.67 19.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 109.297 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 26.1 m-85 -68.48 74.93 0.26 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 111.057 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 75' ' ' LEU . . . . . 0.729 HD23 HG22 ' A' ' 73' ' ' ILE . 10.8 mt -50.67 -29.91 12.31 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 109.321 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 57.1 t0 -57.89 -23.32 52.67 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 109.318 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 5.1 m -107.87 -34.18 7.01 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 0.0 109.983 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 78' ' ' CYS . . . . . 0.76 ' SG ' HD21 ' A' ' 123' ' ' LEU . 37.8 t -41.76 134.33 2.55 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.522 1.139 . . . . 0.0 108.266 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 1.9 mtp -89.62 -42.45 11.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 111.014 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 80' ' ' GLY . . . . . 0.454 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 172.46 172.38 38.18 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.465 1.103 . . . . 0.0 111.023 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.825 HG22 HD13 ' A' ' 94' ' ' LEU . 4.7 t -105.54 126.02 60.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.501 0.765 . . . . 0.0 109.308 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 0.655 HG22 ' O ' ' A' ' 93' ' ' GLU . 28.1 m -101.13 168.37 1.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 109.265 -179.936 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 56.6 mt-30 -100.52 130.17 46.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.11 . . . . 0.0 110.265 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 84' ' ' ASN . . . . . 0.42 ' O ' ' O ' ' A' ' 91' ' ' ALA . 0.5 OUTLIER -142.31 72.72 1.38 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.322 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 50.8 p-10 -91.99 31.27 1.27 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 109.328 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 11.7 mmmt -97.82 -53.82 3.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.152 . . . . 0.0 109.253 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 87' ' ' VAL . . . . . 0.862 HG23 ' H ' ' A' ' 88' ' ' ARG . 1.9 m -59.0 -86.13 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 0.0 109.271 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 88' ' ' ARG . . . . . 0.862 ' H ' HG23 ' A' ' 87' ' ' VAL . 0.5 OUTLIER -103.78 175.03 5.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 110.3 -179.975 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 89' ' ' ARG . . . . . 0.42 ' HB3' ' CD2' ' A' ' 90' ' ' PHE . 22.5 mtt180 -75.26 115.24 14.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 110.319 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 90' ' ' PHE . . . . . 0.425 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 14.5 m-85 66.45 64.28 0.51 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 111.008 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 91' ' ' ALA . . . . . 0.42 ' O ' ' O ' ' A' ' 84' ' ' ASN . . . -121.0 132.06 54.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 109.334 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 92' ' ' PHE . . . . . 0.625 ' CD1' ' N ' ' A' ' 92' ' ' PHE . 0.3 OUTLIER -125.1 144.0 50.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 110.99 -179.951 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 93' ' ' GLU . . . . . 0.655 ' O ' HG22 ' A' ' 82' ' ' VAL . 7.4 tt0 -99.48 141.73 31.89 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 110.34 179.938 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.825 HD13 HG22 ' A' ' 81' ' ' VAL . 0.7 OUTLIER -100.9 110.88 22.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 109.263 -179.96 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 8.3 mmtt -79.86 107.64 12.8 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.472 1.108 . . . . 0.0 109.346 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 68.9 mmm -97.5 162.83 13.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 111.013 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -94.78 -13.32 25.74 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.256 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -85.71 44.87 1.15 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 0.0 109.304 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 99' ' ' LYS . . . . . . . . . . . . . 2.1 mmtt 41.66 76.09 0.08 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 100' ' ' SER . . . . . . . . . . . . . 6.3 t 168.49 171.11 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.98 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 101' ' ' SER . . . . . 0.42 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.3 OUTLIER -164.47 139.48 5.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 110.014 179.94 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 102' ' ' TYR . . . . . 0.51 ' CE2' HG23 ' A' ' 73' ' ' ILE . 55.9 m-85 -90.38 179.97 5.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.1 . . . . 0.0 110.981 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 103' ' ' LEU . . . . . 0.667 HD13 ' HG3' ' A' ' 29' ' ' MET . 16.7 tp -144.46 94.7 2.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.452 1.095 . . . . 0.0 109.331 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 104' ' ' LEU . . . . . 0.818 HD22 ' HZ ' ' A' ' 45' ' ' PHE . 1.2 mt -94.36 165.18 12.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.106 . . . . 0.0 109.287 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 105' ' ' ALA . . . . . 0.833 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -163.98 128.9 2.84 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 0.0 109.28 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 106' ' ' ALA . . . . . 0.808 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -99.7 167.65 10.43 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.479 1.112 . . . . 0.0 109.322 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 30.5 t70 -76.49 -36.15 57.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.27 -179.958 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 33.3 m -123.62 150.51 44.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.16 . . . . 0.0 110.032 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 109' ' ' GLU . . . . . . . . . . . . . 1.4 pm0 -46.2 -38.16 8.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 110.274 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.597 HG13 ' H ' ' A' ' 111' ' ' GLU . 6.9 p -60.48 -59.34 4.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.133 . . . . 0.0 109.264 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 111' ' ' GLU . . . . . 0.808 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 5.2 mt-10 -56.19 -16.6 5.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 110.315 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 112' ' ' MET . . . . . 0.501 ' O ' HD12 ' A' ' 116' ' ' ILE . 4.4 ttp -90.58 -33.52 15.85 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.563 1.164 . . . . 0.0 111.013 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 113' ' ' GLU . . . . . 0.412 ' HG2' ' O ' ' A' ' 110' ' ' VAL . 8.2 pt-20 -83.81 -34.64 24.67 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.474 1.109 . . . . 0.0 110.267 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -52.17 -62.13 1.83 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.52 1.137 . . . . 0.0 110.285 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 115' ' ' TRP . . . . . 0.911 ' CD1' HD11 ' A' ' 24' ' ' LEU . 92.1 m95 -58.27 -53.66 55.82 Favored 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 108.001 -1.111 . . . . 0.0 108.001 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 116' ' ' ILE . . . . . 0.546 HD11 ' HB3' ' A' ' 92' ' ' PHE . 40.5 mt -44.99 -26.49 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.496 1.122 . . . . 0.0 109.268 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 117' ' ' THR . . . . . 0.452 ' O ' ' HB2' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -88.74 -46.41 9.01 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.524 1.14 . . . . 0.0 110.387 179.989 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 118' ' ' ILE . . . . . 0.677 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -58.05 -65.91 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 109.297 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.677 ' N ' HG22 ' A' ' 118' ' ' ILE . 79.8 mt -46.44 -50.63 16.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.15 . . . . 0.0 109.345 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 120' ' ' ASN . . . . . 0.47 ' OD1' HG23 ' A' ' 81' ' ' VAL . 27.0 m-20 -57.15 -51.85 67.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.153 . . . . 0.0 109.29 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 121' ' ' LYS . . . . . 0.452 ' HB2' ' O ' ' A' ' 117' ' ' THR . 4.8 tptt -41.19 -69.29 0.14 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.327 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 122' ' ' ILE . . . . . 0.652 ' H ' HD12 ' A' ' 122' ' ' ILE . 4.5 mp -50.12 -40.92 17.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.547 1.154 . . . . 0.0 109.307 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 123' ' ' LEU . . . . . 0.76 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -61.05 -32.27 71.9 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 109.355 179.983 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 124' ' ' GLN . . . . . 0.463 ' N ' ' O ' ' A' ' 120' ' ' ASN . 0.0 OUTLIER -86.96 -34.73 19.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.122 . . . . 0.0 110.285 179.966 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 125' ' ' LEU . . . . . 0.467 HD23 ' N ' ' A' ' 125' ' ' LEU . 5.4 mt -72.83 -31.54 64.85 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.123 . . . . 0.0 109.284 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 -61.82 -31.73 71.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 109.337 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.2 t80 -70.29 -41.47 73.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.125 . . . . 0.0 110.993 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 5.8 mt-10 -80.49 -23.78 39.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.442 1.089 . . . . 0.0 110.266 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -69.79 -23.76 63.39 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.544 1.153 . . . . 0.0 109.295 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -78.91 -49.95 11.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.477 1.111 . . . . 0.0 109.333 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 9.6 mmt -60.16 -35.36 75.16 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 0.0 111.061 179.959 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 132' ' ' GLN . . . . . 0.461 ' CG ' ' N ' ' A' ' 133' ' ' GLU . 0.4 OUTLIER -69.62 -47.41 63.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.545 1.153 . . . . 0.0 110.3 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 133' ' ' GLU . . . . . 0.461 ' N ' ' CG ' ' A' ' 132' ' ' GLN . 2.0 mm-40 -65.49 -45.67 82.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 0.0 110.298 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 8.0 tttm -44.85 -46.99 11.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 109.257 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 10.6 mmt180 -88.95 49.63 1.81 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.491 1.12 . . . . 0.0 110.302 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 64.2 t-20 -168.01 109.82 0.59 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.487 1.117 . . . . 0.0 109.264 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -66.93 83.62 0.11 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.511 1.132 . . . . 0.0 111.029 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 13.3 m-20 -171.8 110.28 0.28 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 0.771 . . . . 0.0 109.319 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 1.2 m 177.11 173.37 0.47 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.122 . . . . 0.0 109.966 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -146.45 179.53 7.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.615 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 48.0 mt-10 -95.87 150.88 19.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.118 . . . . 0.0 110.283 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 1.4 t0 177.01 157.8 0.32 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.442 1.089 . . . . 0.0 109.273 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 2.1 p30 -178.51 169.53 1.74 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.1 . . . . 0.0 109.305 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -151.6 100.73 2.73 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.485 1.116 . . . . 0.0 110.283 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 7.6 t 61.37 163.74 0.08 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.447 1.092 . . . . 0.0 110.039 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -137.76 -157.18 7.44 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.514 1.134 . . . . 0.0 111.029 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 150.74 38.46 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.479 1.779 . . . . 0.0 111.003 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 177.53 84.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 1.157 . . . . 0.0 109.976 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -140.45 169.45 17.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 109.999 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.985 0 O-C-N 124.492 1.12 . . . . 0.0 111.001 179.991 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.973 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.8 m -152.75 157.77 41.31 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.446 0.733 . . . . 0.0 109.986 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 35.5 p -146.48 164.13 33.5 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 110.004 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -123.91 166.77 16.33 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.522 1.138 . . . . 0.0 111.022 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 92.6 p -135.49 87.92 2.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 0.762 . . . . 0.0 109.998 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 178.47 145.39 0.13 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.544 1.152 . . . . 0.0 109.997 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -81.93 60.69 4.75 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.439 1.087 . . . . 0.0 111.01 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -122.59 85.3 2.39 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 0.754 . . . . 0.0 109.245 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -97.43 90.79 5.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.283 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -101.32 137.53 39.54 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.495 1.122 . . . . 0.0 110.015 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 7.7 mt -136.05 167.44 21.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.468 1.105 . . . . 0.0 109.351 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 99.75 69.54 0.91 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.495 1.122 . . . . 0.0 111.022 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 14.9 p -139.67 116.79 11.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 0.768 . . . . 0.0 109.949 -179.946 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 12.9 mm-40 -94.47 136.5 34.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 110.311 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mmtt -73.95 157.4 36.29 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 109.31 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 163.69 -112.45 0.51 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.494 1.121 . . . . 0.0 110.945 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 178.56 144.45 5.64 Favored Glycine 0 CA--C 1.53 0.991 0 N-CA-C 111.02 -0.832 . . . . 0.0 111.02 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.755 HD11 HD12 ' A' ' 125' ' ' LEU . 3.4 mt -118.31 174.38 4.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.512 0.772 . . . . 0.0 109.317 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' THR . . . . . 0.903 ' HA ' HD12 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 166.73 170.32 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 110.4 -179.969 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.583 ' HG2' ' CZ3' ' A' ' 115' ' ' TRP . 0.0 OUTLIER -178.9 176.84 0.89 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.123 . . . . 0.0 109.295 -179.988 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 21' ' ' HIS . . . . . 0.755 ' CE1' ' HB2' ' A' ' 46' ' ' HIS . 0.3 OUTLIER -149.36 -177.62 5.95 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.453 1.095 . . . . 0.0 109.611 179.959 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 137.95 142.08 4.29 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.546 1.154 . . . . 0.0 110.993 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 30.2 m95 -71.41 115.95 11.18 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.508 HD21 ' HZ ' ' A' ' 92' ' ' PHE . 1.0 OUTLIER -113.26 165.82 12.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 109.291 179.983 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 25' ' ' TYR . . . . . 0.553 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 18.5 m-85 -113.55 101.72 9.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 110.999 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 8.4 ttpt -76.08 153.61 36.22 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.484 1.115 . . . . 0.0 109.337 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -166.96 -149.56 6.05 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.516 1.135 . . . . 0.0 111.001 -179.967 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 28' ' ' ASN . . . . . 0.538 ' O ' ' ND2' ' A' ' 30' ' ' ASN . 1.1 p30 -175.14 113.94 0.14 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 0.744 . . . . 0.0 109.269 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.82 148.84 19.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 111.012 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 30' ' ' ASN . . . . . 0.774 ' CB ' HG22 ' A' ' 35' ' ' VAL . 43.8 m-80 -152.27 163.55 39.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.139 . . . . 0.0 109.259 -179.943 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 31' ' ' SER . . . . . 0.406 ' O ' ' O ' ' A' ' 30' ' ' ASN . 2.7 t -41.27 -92.82 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.139 . . . . 0.0 109.986 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.669 ' HB3' HG12 ' A' ' 35' ' ' VAL . . . -52.47 -174.79 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.526 1.141 . . . . 0.0 109.336 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.463 HG23 ' N ' ' A' ' 34' ' ' SER . 0.7 OUTLIER -93.11 -51.87 10.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.489 1.118 . . . . 0.0 109.28 -179.99 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 34' ' ' SER . . . . . 0.463 ' N ' HG23 ' A' ' 33' ' ' ILE . 37.9 m -53.64 -20.09 4.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.124 . . . . 0.0 109.972 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.774 HG22 ' CB ' ' A' ' 30' ' ' ASN . 7.2 p -93.94 -24.2 5.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.121 . . . . 0.0 109.331 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.588 HG21 HG22 ' A' ' 87' ' ' VAL . 0.4 OUTLIER -71.31 -28.91 64.43 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 110.389 179.977 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 37' ' ' MET . . . . . 0.449 ' O ' ' N ' ' A' ' 39' ' ' SER . 1.0 OUTLIER -86.58 -50.03 7.12 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.557 1.161 . . . . 0.0 110.989 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 38' ' ' ARG . . . . . . . . . . . . . 2.9 mmm180 63.38 -77.41 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.583 1.177 . . . . 0.0 110.289 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 39' ' ' SER . . . . . 0.449 ' N ' ' O ' ' A' ' 37' ' ' MET . 1.2 m -159.57 52.8 0.36 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.133 . . . . 0.0 110.025 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.691 ' CE2' HG11 ' A' ' 87' ' ' VAL . 0.8 OUTLIER -41.18 104.9 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.454 1.096 . . . . 0.0 111.023 -179.99 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 15.2 mmtt -115.03 150.56 35.7 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 -179.967 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.553 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 9.9 ttt180 -106.11 124.56 49.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 110.272 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 5.5 mtt-85 -137.98 153.33 49.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 110.3 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 44' ' ' PHE . . . . . 0.719 ' CE2' ' CE1' ' A' ' 21' ' ' HIS . 3.4 t80 -69.12 117.96 11.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 0.0 110.999 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 45' ' ' PHE . . . . . 0.699 ' HD2' HD21 ' A' ' 57' ' ' LEU . 3.1 m-85 -93.42 114.19 26.54 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 111.018 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.755 ' HB2' ' CE1' ' A' ' 21' ' ' HIS . 4.0 t60 -102.44 136.25 42.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.572 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 47' ' ' LEU . . . . . 0.903 HD12 ' HA ' ' A' ' 19' ' ' THR . 2.6 tm? -111.35 130.31 55.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 109.301 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 48' ' ' ILE . . . . . 0.632 ' N ' HD13 ' A' ' 47' ' ' LEU . 0.2 OUTLIER -142.34 148.91 19.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.113 . . . . 0.0 109.317 179.964 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 49' ' ' GLN . . . . . 0.578 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 42.0 tt0 -91.52 115.04 27.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.266 -179.945 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.652 HD21 ' ND2' ' A' ' 56' ' ' ASN . 1.5 mt -56.2 -173.19 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 109.274 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 51' ' ' GLY . . . . . 0.443 ' O ' ' N ' ' A' ' 53' ' ' GLY . . . -82.04 -61.52 2.01 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.519 1.137 . . . . 0.0 111.022 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 52' ' ' ASP . . . . . 0.417 ' C ' ' O ' ' A' ' 51' ' ' GLY . 0.9 OUTLIER -39.51 -29.78 0.06 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 0.761 . . . . 0.0 109.293 179.976 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 53' ' ' GLY . . . . . 0.443 ' N ' ' O ' ' A' ' 51' ' ' GLY . . . 131.99 -32.18 2.92 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.482 1.114 . . . . 0.0 111.0 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 54' ' ' SER . . . . . 0.569 ' C ' HD12 ' A' ' 50' ' ' LEU . 14.7 m -63.79 168.46 4.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 0.787 . . . . 0.0 109.995 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 55' ' ' TYR . . . . . 0.843 ' CD2' HD11 ' A' ' 47' ' ' LEU . 3.3 m-85 -111.05 171.56 7.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.48 1.113 . . . . 0.0 111.019 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 56' ' ' ASN . . . . . 0.652 ' ND2' HD21 ' A' ' 50' ' ' LEU . 4.2 m-20 -153.51 129.11 10.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.299 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.699 HD21 ' HD2' ' A' ' 45' ' ' PHE . 19.5 tp -90.21 100.66 13.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.539 1.149 . . . . 0.0 109.303 179.955 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 58' ' ' ASN . . . . . 0.416 ' ND2' ' CG2' ' A' ' 48' ' ' ILE . 1.9 m-20 -102.59 112.34 25.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 0.0 109.292 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 59' ' ' PHE . . . . . 0.568 ' CE1' ' HB2' ' A' ' 70' ' ' LYS . 39.2 p90 -99.95 130.59 46.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.992 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 60' ' ' TYR . . . . . 0.596 ' CG ' HG22 ' A' ' 65' ' ' ILE . 16.5 m-85 -107.89 159.42 16.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 110.975 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 2.8 tttt -59.54 -41.4 89.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 109.273 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 2.5 p30 -127.74 179.12 5.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 63' ' ' GLU . . . . . 0.61 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 0.5 OUTLIER -65.42 -42.44 92.51 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 0.0 110.317 179.961 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 19.2 mttm -60.55 95.25 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.285 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.599 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.4 OUTLIER -86.21 -141.88 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 109.325 179.997 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 66' ' ' SER . . . . . 0.474 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.6 t 83.09 -51.35 0.16 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.116 . . . . 0.0 109.974 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 6.6 mmtp -64.7 -168.93 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.349 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 9.1 mt-10 -72.11 128.61 88.89 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 110.258 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 160.7 39.77 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.494 1.786 . . . . 0.0 110.984 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 70' ' ' LYS . . . . . 0.568 ' HB2' ' CE1' ' A' ' 59' ' ' PHE . 0.1 OUTLIER -77.54 -31.06 53.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 109.311 -179.999 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.556 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -175.86 169.45 42.12 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.498 1.124 . . . . 0.0 111.015 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 3.3 m -141.94 157.6 44.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 0.756 . . . . 0.0 110.033 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.781 HG22 HD23 ' A' ' 75' ' ' LEU . 5.5 mt -118.2 127.77 75.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 109.315 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 6.4 m-85 -81.03 76.18 7.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 0.0 110.995 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 75' ' ' LEU . . . . . 0.781 HD23 HG22 ' A' ' 73' ' ' ILE . 8.3 mt -48.21 -41.53 27.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 109.341 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 5.0 p-10 -50.25 -24.49 2.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.281 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 4.6 m -100.79 -31.21 11.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.109 . . . . 0.0 109.962 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 78' ' ' CYS . . . . . 0.607 ' SG ' HD21 ' A' ' 123' ' ' LEU . 36.6 t -45.08 119.81 2.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 108.275 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 11.8 mtp -79.94 -27.93 39.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 111.006 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 163.17 169.38 26.53 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.555 1.159 . . . . 0.0 111.003 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.446 HG22 HD12 ' A' ' 94' ' ' LEU . 40.2 t -107.2 126.77 63.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.487 0.757 . . . . 0.0 109.27 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 0.609 HG22 ' O ' ' A' ' 93' ' ' GLU . 21.9 m -99.37 170.29 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.43 1.081 . . . . 0.0 109.296 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 24.0 mt-30 -103.27 144.42 31.37 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 110.324 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 84' ' ' ASN . . . . . . . . . . . . . 23.2 t30 -146.25 143.47 29.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.561 1.163 . . . . 0.0 109.277 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -156.39 25.74 0.35 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 109.288 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 5.4 mptt -96.87 -41.88 8.22 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.138 . . . . 0.0 109.316 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 87' ' ' VAL . . . . . 0.691 HG11 ' CE2' ' A' ' 40' ' ' PHE . 87.9 t -79.63 -83.42 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 0.0 109.298 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -109.36 164.59 12.35 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.446 1.091 . . . . 0.0 110.3 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 89' ' ' ARG . . . . . 0.515 ' HD3' ' CE2' ' A' ' 90' ' ' PHE . 1.6 mtt85 -72.06 128.21 35.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 110.313 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 90' ' ' PHE . . . . . 0.56 ' CE1' ' HB3' ' A' ' 109' ' ' GLU . 41.4 m-85 60.72 66.56 0.91 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.484 1.115 . . . . 0.0 110.968 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -122.58 147.01 46.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.426 1.079 . . . . 0.0 109.299 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 92' ' ' PHE . . . . . 0.621 ' HB3' HD11 ' A' ' 116' ' ' ILE . 0.7 OUTLIER -137.28 140.96 41.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.149 . . . . 0.0 111.0 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 93' ' ' GLU . . . . . 0.609 ' O ' HG22 ' A' ' 82' ' ' VAL . 1.0 OUTLIER -98.96 139.27 34.85 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.468 1.105 . . . . 0.0 110.333 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.768 HD21 HD22 ' A' ' 104' ' ' LEU . 2.6 mm? -93.66 106.04 18.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 109.323 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 15.1 mmtt -77.58 98.5 5.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.127 . . . . 0.0 109.312 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 58.2 mmm -88.43 169.54 11.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 111.014 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -101.05 -12.85 18.52 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.497 1.123 . . . . 0.0 110.329 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -86.44 44.41 1.14 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.476 1.11 . . . . 0.0 109.283 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 99' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 41.22 63.78 1.15 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 109.318 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 100' ' ' SER . . . . . . . . . . . . . 39.8 m -171.98 166.86 6.24 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 110.005 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 101' ' ' SER . . . . . 0.444 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.3 OUTLIER -162.92 133.46 4.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 109.998 179.962 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 102' ' ' TYR . . . . . 0.525 ' CD2' HG12 ' A' ' 73' ' ' ILE . 48.3 m-85 -96.71 144.95 26.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.138 . . . . 0.0 110.97 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 18.0 tp -99.52 94.27 6.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 109.257 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 104' ' ' LEU . . . . . 0.768 HD22 HD21 ' A' ' 94' ' ' LEU . 4.2 mp -91.46 149.42 21.71 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 109.32 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -157.12 133.22 9.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 0.0 109.292 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 106' ' ' ALA . . . . . 0.802 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -102.11 -179.96 4.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 109.278 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 6.2 t0 -90.14 -25.56 20.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.302 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 26.8 t -137.25 153.86 50.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.969 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 109' ' ' GLU . . . . . 0.56 ' HB3' ' CE1' ' A' ' 90' ' ' PHE . 0.1 OUTLIER -47.09 -44.06 20.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 110.265 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.713 HG13 ' H ' ' A' ' 111' ' ' GLU . 3.2 p -54.18 -63.46 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.275 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 111' ' ' GLU . . . . . 0.802 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 3.8 mt-10 -53.28 -19.32 3.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.552 1.157 . . . . 0.0 110.301 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 112' ' ' MET . . . . . 0.432 ' SD ' ' HA ' ' A' ' 90' ' ' PHE . 1.5 ttp -90.46 -31.41 16.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 111.056 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 113' ' ' GLU . . . . . 0.445 ' N ' ' O ' ' A' ' 109' ' ' GLU . 6.4 pt-20 -87.02 -36.72 18.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 110.312 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -47.99 -55.8 9.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 110.295 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 115' ' ' TRP . . . . . 0.583 ' CZ3' ' HG2' ' A' ' 20' ' ' LYS . 90.0 m95 -63.78 -57.46 9.85 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 107.998 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 116' ' ' ILE . . . . . 0.621 HD11 ' HB3' ' A' ' 92' ' ' PHE . 24.7 mt -40.85 -30.0 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 109.294 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 117' ' ' THR . . . . . 0.444 ' O ' ' HB2' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -84.76 -46.48 11.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 110.4 179.976 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 118' ' ' ILE . . . . . 0.702 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.9 OUTLIER -62.33 -66.95 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.28 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.702 ' N ' HG22 ' A' ' 118' ' ' ILE . 69.1 mt -42.68 -58.18 2.42 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 0.0 109.316 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 120' ' ' ASN . . . . . 0.444 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 76.4 m-20 -51.22 -42.04 60.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.28 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 121' ' ' LYS . . . . . 0.698 ' HD3' HD13 ' A' ' 18' ' ' ILE . 1.2 tttt -50.05 -73.25 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 109.31 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 122' ' ' ILE . . . . . 0.737 HG21 ' HB2' ' A' ' 55' ' ' TYR . 4.8 mp -47.46 -37.31 4.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 109.299 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 123' ' ' LEU . . . . . 0.607 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -61.22 -37.97 84.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.138 . . . . 0.0 109.292 -179.982 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 124' ' ' GLN . . . . . 0.435 ' N ' ' O ' ' A' ' 121' ' ' LYS . 27.5 mm-40 -87.45 -27.98 22.37 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 110.283 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 125' ' ' LEU . . . . . 0.755 HD12 HD11 ' A' ' 18' ' ' ILE . 4.7 mt -82.12 -15.28 53.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.445 1.091 . . . . 0.0 109.269 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 126' ' ' ASN . . . . . 0.468 ' N ' ' O ' ' A' ' 122' ' ' ILE . 0.3 OUTLIER -79.95 -28.15 39.68 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.476 1.11 . . . . 0.0 109.323 179.996 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -72.25 -40.86 67.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 111.006 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -73.9 -24.87 59.77 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.147 . . . . 0.0 110.344 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -70.68 -39.04 73.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -58.64 -45.48 89.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.429 1.08 . . . . 0.0 109.276 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 8.3 mmt -71.69 -25.53 62.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 110.986 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -76.21 -37.63 57.53 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 0.0 110.33 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 133' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -76.23 -25.4 55.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.118 . . . . 0.0 110.314 179.951 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 134' ' ' LYS . . . . . 0.414 ' C ' ' N ' ' A' ' 136' ' ' ASN . 0.0 OUTLIER -52.81 -50.3 63.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.329 179.959 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -44.82 -25.7 0.32 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.35 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 136' ' ' ASN . . . . . 0.414 ' N ' ' C ' ' A' ' 134' ' ' LYS . 5.7 t-20 -109.63 71.39 0.76 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.458 1.099 . . . . 0.0 109.282 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -161.75 -56.97 0.02 OUTLIER Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.498 1.124 . . . . 0.0 110.991 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -146.89 108.87 4.4 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.525 0.78 . . . . 0.0 109.27 -179.961 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 41.5 p 176.92 170.36 0.51 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.529 1.143 . . . . 0.0 110.007 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 26.5 m-70 -40.26 159.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.6 -179.95 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 23.9 mt-10 -39.02 105.59 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.112 . . . . 0.0 110.319 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER 174.29 92.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 109.308 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 81.0 m-20 -154.69 155.51 34.74 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.494 1.121 . . . . 0.0 109.304 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 15.1 tt0 -173.92 109.72 0.15 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 110.288 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -152.77 169.6 22.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 110.072 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -134.85 131.46 5.88 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.529 1.143 . . . . 0.0 110.975 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -56.75 0.06 OUTLIER 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.457 1.767 . . . . 0.0 111.009 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 67.33 144.18 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.966 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -129.27 163.27 26.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 110.006 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.984 0 O-C-N 124.485 1.115 . . . . 0.0 111.006 -179.981 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.007 0 N-CA-C 110.976 -0.85 . . . . 0.0 110.976 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -110.32 -58.65 2.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 0.764 . . . . 0.0 110.008 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 25.0 p -176.32 113.88 0.11 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.467 1.105 . . . . 0.0 110.021 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 123.44 -137.31 10.9 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.475 1.109 . . . . 0.0 111.017 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.3 t 44.17 92.0 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 0.788 . . . . 0.0 110.033 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -178.32 169.74 1.8 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 109.984 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -68.59 -165.4 3.65 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.521 1.138 . . . . 0.0 111.006 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -109.86 140.77 43.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 0.756 . . . . 0.0 109.27 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . 40.51 83.25 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 0.0 109.305 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 9.6 p 57.32 166.02 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.115 . . . . 0.0 109.994 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 4.5 mt -95.44 142.38 27.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 109.303 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -157.02 156.59 27.33 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.516 1.135 . . . . 0.0 111.012 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 40.0 m -162.25 169.79 20.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 0.76 . . . . 0.0 109.972 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 5.3 pt20 -125.65 173.69 8.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 110.282 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 2.7 mttm -148.58 151.39 34.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.492 1.12 . . . . 0.0 109.282 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 156.01 -111.97 0.51 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.489 1.118 . . . . 0.0 111.016 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 161.67 147.33 4.94 Favored Glycine 0 CA--C 1.529 0.965 0 N-CA-C 111.027 -0.829 . . . . 0.0 111.027 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.509 ' C ' HG22 ' A' ' 19' ' ' THR . 7.3 mt -117.34 166.27 11.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.475 0.75 . . . . 0.0 109.315 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' THR . . . . . 0.833 ' HA ' HD12 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 168.93 172.07 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 110.384 -179.965 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.465 ' N ' ' OG1' ' A' ' 19' ' ' THR . 2.1 ttmt 179.62 170.99 1.04 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 21' ' ' HIS . . . . . 0.782 ' CE1' ' CE2' ' A' ' 44' ' ' PHE . 0.3 OUTLIER -155.31 -176.94 6.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 109.636 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 133.26 165.65 11.18 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.533 1.146 . . . . 0.0 110.989 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 23' ' ' TRP . . . . . 0.485 ' HB3' ' CG ' ' A' ' 42' ' ' ARG . 74.9 m95 -88.34 117.96 27.62 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.019 -1.104 . . . . 0.0 108.019 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.713 HD23 HD13 ' A' ' 104' ' ' LEU . 0.4 OUTLIER -110.56 176.29 5.1 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 109.308 -179.985 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 25' ' ' TYR . . . . . 0.528 ' CZ ' ' HB2' ' A' ' 42' ' ' ARG . 37.5 m-85 -122.29 98.85 6.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.161 . . . . 0.0 111.031 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -78.08 154.64 31.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 109.311 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -179.4 -178.77 48.55 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.53 1.144 . . . . 0.0 111.035 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -117.73 101.53 8.41 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 0.778 . . . . 0.0 109.287 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.648 ' HA ' HD22 ' A' ' 103' ' ' LEU . 0.0 OUTLIER -44.94 164.61 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 0.0 110.988 179.978 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER 164.14 157.0 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.574 1.171 . . . . 0.0 109.281 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 68.9 m -55.62 -71.25 0.09 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.497 1.123 . . . . 0.0 110.001 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -56.74 116.72 3.32 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.106 . . . . 0.0 109.335 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.522 HG23 ' N ' ' A' ' 34' ' ' SER . 0.6 OUTLIER -55.47 -54.85 20.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 109.313 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 34' ' ' SER . . . . . 0.522 ' N ' HG23 ' A' ' 33' ' ' ILE . 22.7 t -39.62 -29.38 0.06 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 109.98 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.44 ' O ' ' N ' ' A' ' 37' ' ' MET . 80.7 t -91.86 -54.41 7.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.526 1.141 . . . . 0.0 109.329 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.806 HG21 HG22 ' A' ' 87' ' ' VAL . 0.5 OUTLIER -37.7 -31.34 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.115 . . . . 0.0 110.387 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 37' ' ' MET . . . . . 0.512 ' O ' ' C ' ' A' ' 38' ' ' ARG . 2.1 mtt -70.82 -57.23 4.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 111.028 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 38' ' ' ARG . . . . . 0.512 ' C ' ' O ' ' A' ' 37' ' ' MET . 0.1 OUTLIER 29.09 69.89 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.534 1.146 . . . . 0.0 110.333 179.966 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 54.5 m 66.78 63.43 0.49 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 110.005 -179.96 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.702 ' CZ ' HG11 ' A' ' 87' ' ' VAL . 0.3 OUTLIER -86.82 71.43 10.32 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 111.004 -179.997 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.01 169.56 10.78 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.122 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.528 ' HB2' ' CZ ' ' A' ' 25' ' ' TYR . 1.6 ttt180 -108.08 118.42 36.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 110.287 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -125.48 158.27 34.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.113 . . . . 0.0 110.318 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 44' ' ' PHE . . . . . 0.782 ' CE2' ' CE1' ' A' ' 21' ' ' HIS . 4.7 t80 -80.69 123.65 28.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.143 . . . . 0.0 110.971 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 45' ' ' PHE . . . . . 0.591 ' CD1' ' HB2' ' A' ' 24' ' ' LEU . 16.0 m-85 -101.21 114.43 28.39 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 110.998 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.775 ' HB2' ' CE1' ' A' ' 21' ' ' HIS . 4.8 t60 -99.86 138.54 36.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.633 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 47' ' ' LEU . . . . . 0.833 HD12 ' HA ' ' A' ' 19' ' ' THR . 2.2 tm? -114.64 128.7 56.46 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.504 1.128 . . . . 0.0 109.327 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 48' ' ' ILE . . . . . 0.525 ' N ' HD13 ' A' ' 47' ' ' LEU . 0.1 OUTLIER -140.24 152.71 21.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.289 -179.961 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 49' ' ' GLN . . . . . 0.577 ' HB2' ' CE2' ' A' ' 55' ' ' TYR . 41.2 tt0 -98.85 112.71 24.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 110.311 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.668 HD21 ' OD1' ' A' ' 56' ' ' ASN . 1.3 mm? -45.13 166.55 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.32 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -81.93 66.51 3.84 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.548 1.155 . . . . 0.0 111.022 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -171.31 -51.18 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 0.753 . . . . 0.0 109.311 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 164.41 -35.61 0.29 Allowed Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.473 1.108 . . . . 0.0 111.022 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 9.4 p -62.63 172.27 1.69 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 0.757 . . . . 0.0 109.989 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 55' ' ' TYR . . . . . 0.904 ' HB2' HG21 ' A' ' 122' ' ' ILE . 17.9 m-85 -130.15 148.51 52.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 111.022 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 56' ' ' ASN . . . . . 0.668 ' OD1' HD21 ' A' ' 50' ' ' LEU . 5.3 m-20 -134.36 127.65 32.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 109.315 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.608 HD23 ' CD1' ' A' ' 73' ' ' ILE . 43.9 tp -92.26 101.13 13.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.32 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 58' ' ' ASN . . . . . 0.4 ' O ' ' N ' ' A' ' 46' ' ' HIS . 3.3 m-20 -102.45 123.9 47.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 109.334 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 59' ' ' PHE . . . . . 0.579 ' CE2' ' HB2' ' A' ' 70' ' ' LYS . 26.8 p90 -107.36 137.09 46.05 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.141 . . . . 0.0 110.97 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 60' ' ' TYR . . . . . 0.623 ' CD1' HG22 ' A' ' 65' ' ' ILE . 14.3 m-85 -114.81 162.95 16.19 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.153 . . . . 0.0 111.002 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 2.0 ttpp -66.79 -31.97 72.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -130.86 179.32 6.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 109.285 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 63' ' ' GLU . . . . . 0.6 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 1.7 mt-10 -69.71 -36.19 75.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.555 1.159 . . . . 0.0 110.305 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.99 98.1 0.2 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.538 1.148 . . . . 0.0 109.295 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.623 HG22 ' CD1' ' A' ' 60' ' ' TYR . 0.3 OUTLIER -88.59 -138.0 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 109.277 -179.977 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 6.6 t 77.6 -55.36 0.52 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 109.98 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 9.2 mmtt -62.28 -167.41 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.46 1.1 . . . . 0.0 109.28 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -75.87 124.95 88.75 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 110.291 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 170.05 21.27 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.509 1.794 . . . . 0.0 110.964 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 70' ' ' LYS . . . . . 0.579 ' HB2' ' CE2' ' A' ' 59' ' ' PHE . 0.0 OUTLIER -79.15 -32.12 44.22 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.307 -179.987 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.478 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -175.1 175.53 47.12 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.442 1.089 . . . . 0.0 111.028 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.2 p -142.64 156.07 45.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 0.735 . . . . 0.0 110.009 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.807 HG22 HD23 ' A' ' 75' ' ' LEU . 8.6 mt -112.84 113.57 44.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.122 . . . . 0.0 109.309 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 3.7 m-85 -69.36 77.16 0.39 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.984 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 75' ' ' LEU . . . . . 0.807 HD23 HG22 ' A' ' 73' ' ' ILE . 3.2 mt -51.29 -26.8 7.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 19.1 t70 -61.53 -23.17 65.75 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 58.3 m -104.49 -35.85 7.74 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.551 1.157 . . . . 0.0 109.99 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 78' ' ' CYS . . . . . 0.845 ' SG ' HD21 ' A' ' 123' ' ' LEU . 48.8 t -42.77 119.36 1.45 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.438 1.086 . . . . 0.0 108.276 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -80.54 -44.87 18.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 0.0 110.989 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 80' ' ' GLY . . . . . 0.432 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 179.86 162.05 28.14 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.446 1.091 . . . . 0.0 110.992 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.775 HG22 ' CD1' ' A' ' 94' ' ' LEU . 45.4 t -94.38 132.08 39.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.494 0.761 . . . . 0.0 109.318 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 0.803 HG22 ' O ' ' A' ' 93' ' ' GLU . 12.9 m -98.61 169.08 1.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.126 . . . . 0.0 109.297 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 14.1 mt-30 -109.35 135.48 50.34 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.505 1.128 . . . . 0.0 110.296 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 84' ' ' ASN . . . . . 0.45 ' CB ' ' O ' ' A' ' 91' ' ' ALA . 0.5 OUTLIER -118.37 -159.81 0.77 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 109.31 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 6.9 p-10 169.58 -31.89 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.29 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 8.9 mmtt -54.37 -57.28 11.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 109.28 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 87' ' ' VAL . . . . . 0.806 HG22 HG21 ' A' ' 36' ' ' THR . 60.0 t -56.08 -71.89 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.525 1.141 . . . . 0.0 109.311 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 88' ' ' ARG . . . . . 0.431 ' NH1' ' HA ' ' A' ' 107' ' ' ASP . 0.0 OUTLIER -128.65 173.6 10.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 0.0 110.317 179.971 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -69.47 -21.21 63.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.118 . . . . 0.0 110.328 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 90' ' ' PHE . . . . . 0.428 ' CE1' ' HB3' ' A' ' 109' ' ' GLU . 22.6 m-85 -139.75 69.72 1.36 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 110.997 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 91' ' ' ALA . . . . . 0.45 ' O ' ' CB ' ' A' ' 84' ' ' ASN . . . -125.54 134.41 52.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.372 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 92' ' ' PHE . . . . . 0.589 ' CE2' ' HB2' ' A' ' 104' ' ' LEU . 48.2 p90 -127.91 139.42 52.61 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.491 1.119 . . . . 0.0 110.978 -179.943 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 93' ' ' GLU . . . . . 0.803 ' O ' HG22 ' A' ' 82' ' ' VAL . 3.6 tt0 -99.01 144.12 28.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.104 . . . . 0.0 110.271 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.775 ' CD1' HG22 ' A' ' 81' ' ' VAL . 1.8 mm? -101.71 126.59 48.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.484 1.115 . . . . 0.0 109.32 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 22.5 mmtt -99.46 123.57 43.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 109.292 -179.944 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -95.03 -176.29 3.79 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 110.999 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 97' ' ' GLN . . . . . 0.407 ' HG2' ' N ' ' A' ' 98' ' ' ASP . 0.7 OUTLIER -115.05 -53.34 2.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 110.325 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 98' ' ' ASP . . . . . 0.407 ' N ' ' HG2' ' A' ' 97' ' ' GLN . 5.5 t0 -119.95 34.25 5.29 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.495 1.122 . . . . 0.0 109.291 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 99' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -139.3 -112.05 0.15 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.113 . . . . 0.0 109.344 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 100' ' ' SER . . . . . . . . . . . . . 48.2 t -148.37 -125.38 0.05 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 0.0 110.012 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 101' ' ' SER . . . . . 0.553 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.1 OUTLIER -161.6 128.44 3.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 110.0 179.98 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 102' ' ' TYR . . . . . 0.56 ' CE2' HG12 ' A' ' 73' ' ' ILE . 37.5 m-85 -96.15 155.49 16.74 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 110.998 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 103' ' ' LEU . . . . . 0.806 HD21 HG21 ' A' ' 87' ' ' VAL . 57.6 tp -113.53 95.85 5.57 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 109.304 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 104' ' ' LEU . . . . . 0.713 HD13 HD23 ' A' ' 24' ' ' LEU . 42.7 mt -97.32 143.91 27.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -148.22 129.01 14.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.439 1.087 . . . . 0.0 109.289 179.953 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 106' ' ' ALA . . . . . 0.662 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -100.66 171.71 7.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.298 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 107' ' ' ASP . . . . . 0.431 ' HA ' ' NH1' ' A' ' 88' ' ' ARG . 2.6 t70 -83.77 -32.46 25.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.232 -179.951 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 75.3 m -122.73 149.48 44.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 109.977 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 109' ' ' GLU . . . . . 0.431 ' O ' ' N ' ' A' ' 113' ' ' GLU . 16.3 pt-20 -48.71 -41.02 30.54 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 110.289 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.748 HG13 ' H ' ' A' ' 111' ' ' GLU . 2.9 p -54.31 -64.66 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 109.285 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 111' ' ' GLU . . . . . 0.748 ' H ' HG13 ' A' ' 110' ' ' VAL . 5.9 mt-10 -50.2 -22.63 1.8 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.549 1.156 . . . . 0.0 110.256 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 112' ' ' MET . . . . . 0.6 ' O ' HD12 ' A' ' 116' ' ' ILE . 2.4 ttp -87.68 -32.73 19.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 110.999 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 113' ' ' GLU . . . . . 0.431 ' N ' ' O ' ' A' ' 109' ' ' GLU . 10.9 pt-20 -84.13 -37.64 21.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 110.281 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -50.13 -69.82 0.1 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.434 1.084 . . . . 0.0 110.301 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 115' ' ' TRP . . . . . 0.466 ' CD1' HD21 ' A' ' 24' ' ' LEU . 80.4 m95 -48.2 -53.44 16.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 108.0 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 116' ' ' ILE . . . . . 0.6 HD12 ' O ' ' A' ' 112' ' ' MET . 23.2 mt -41.45 -38.49 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.122 . . . . 0.0 109.27 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 117' ' ' THR . . . . . 0.44 ' O ' ' N ' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -81.51 -43.86 18.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.101 . . . . 0.0 110.412 -179.978 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 118' ' ' ILE . . . . . 0.623 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.8 OUTLIER -59.05 -60.85 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.152 . . . . 0.0 109.287 -179.968 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.666 ' O ' HD22 ' A' ' 123' ' ' LEU . 78.0 mt -53.89 -42.05 68.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 109.336 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 120' ' ' ASN . . . . . 0.45 ' HA ' ' HB2' ' A' ' 123' ' ' LEU . 53.2 m-20 -66.19 -33.25 75.34 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.348 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 121' ' ' LYS . . . . . 0.44 ' N ' ' O ' ' A' ' 117' ' ' THR . 5.3 tptt -60.21 -61.13 2.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.521 1.138 . . . . 0.0 109.34 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 122' ' ' ILE . . . . . 0.904 HG21 ' HB2' ' A' ' 55' ' ' TYR . 4.0 mp -62.72 -32.13 54.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.11 . . . . 0.0 109.301 179.96 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 123' ' ' LEU . . . . . 0.845 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -63.72 -50.96 67.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.298 -179.986 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 35.7 mt-30 -70.56 -35.84 73.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 110.327 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 125' ' ' LEU . . . . . 0.4 HD13 ' O ' ' A' ' 121' ' ' LYS . 0.7 OUTLIER -71.16 -33.67 70.24 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 126' ' ' ASN . . . . . 0.415 ' N ' ' O ' ' A' ' 122' ' ' ILE . 0.2 OUTLIER -59.47 -34.98 73.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.274 -179.996 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.2 t80 -67.71 -39.13 84.39 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 0.0 111.018 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -80.8 -25.3 37.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 110.317 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -69.32 -24.46 63.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 109.275 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -79.07 -46.69 17.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.33 -179.957 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 16.6 mmt -65.66 -28.39 69.06 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.52 1.137 . . . . 0.0 111.014 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 132' ' ' GLN . . . . . 0.48 ' CG ' ' N ' ' A' ' 133' ' ' GLU . 2.2 pt20 -76.01 -46.45 29.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.112 . . . . 0.0 110.308 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 133' ' ' GLU . . . . . 0.48 ' N ' ' CG ' ' A' ' 132' ' ' GLN . 0.2 OUTLIER -66.48 -30.17 70.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 110.265 -179.988 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -49.89 -50.24 46.69 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.436 1.085 . . . . 0.0 109.283 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.89 52.61 1.77 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.459 1.099 . . . . 0.0 110.325 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -175.96 -59.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 109.333 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -154.81 -151.92 5.98 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.459 1.099 . . . . 0.0 110.998 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER 56.4 166.93 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.526 0.78 . . . . 0.0 109.298 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -63.76 124.03 20.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.982 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 2.5 p-80 -81.5 159.18 24.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.539 1.149 . . . . 0.0 109.605 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 3.6 pt-20 -100.44 172.09 7.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.257 -179.95 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 61.5 m-20 -42.92 -55.69 3.61 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.152 . . . . 0.0 109.27 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER 174.29 157.78 0.15 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.139 . . . . 0.0 109.293 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 14.9 tt0 -138.63 97.73 3.41 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.526 1.141 . . . . 0.0 110.307 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -62.2 170.41 2.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.141 . . . . 0.0 109.981 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . 160.73 156.22 8.13 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.515 1.134 . . . . 0.0 111.015 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 151.61 39.62 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.437 1.756 . . . . 0.0 110.979 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -46.54 163.37 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 0.0 110.002 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 84.7 p -129.25 -58.51 1.13 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 0.0 109.98 -179.947 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.936 0 O-C-N 124.481 1.113 . . . . 0.0 111.049 179.97 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.002 0 N-CA-C 111.023 -0.831 . . . . 0.0 111.023 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 8.2 t -164.56 -57.2 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 0.769 . . . . 0.0 110.032 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -58.92 163.53 3.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.106 . . . . 0.0 109.987 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 148.89 -145.27 13.43 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.538 1.149 . . . . 0.0 110.964 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 76.22 99.19 0.07 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 0.772 . . . . 0.0 109.996 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 66.7 p -179.75 135.95 0.12 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 110.004 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.601 ' O ' ' HB2' ' A' ' 8' ' ' ALA . . . -147.08 128.61 3.01 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.55 1.156 . . . . 0.0 110.971 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.601 ' HB2' ' O ' ' A' ' 7' ' ' GLY . . . 168.83 170.79 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 0.772 . . . . 0.0 109.308 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -116.27 139.9 49.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 109.338 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 171.77 128.13 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.468 1.105 . . . . 0.0 110.021 -179.966 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.852 HD23 ' HB2' ' A' ' 143' ' ' ASP . 0.2 OUTLIER 80.85 135.81 0.06 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 0.0 109.309 -179.959 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -130.73 -133.18 3.49 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.455 1.097 . . . . 0.0 111.065 179.948 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 25.7 t -156.04 124.23 5.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 0.759 . . . . 0.0 110.019 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 3.0 mt-30 -140.07 162.92 34.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 110.348 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 3.7 mttp -124.92 119.25 28.25 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.146 . . . . 0.0 109.359 179.96 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 91.62 97.08 1.29 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.518 1.136 . . . . 0.0 111.052 -179.95 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -117.71 -152.87 9.54 Favored Glycine 0 CA--C 1.53 1.024 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 -179.95 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.751 HG22 ' H ' ' A' ' 19' ' ' THR . 1.4 mt -119.43 -174.27 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.502 0.766 . . . . 0.0 109.304 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' THR . . . . . 0.751 ' H ' HG22 ' A' ' 18' ' ' ILE . 0.0 OUTLIER 170.91 165.66 0.08 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 110.423 -179.95 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.452 ' HE2' ' CB ' ' A' ' 114' ' ' GLU . 8.1 ttpp -178.51 163.36 1.54 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.463 1.102 . . . . 0.0 109.308 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 22.2 p-80 -154.61 166.07 34.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.561 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 144.68 158.69 7.73 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.559 1.162 . . . . 0.0 110.996 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 23' ' ' TRP . . . . . 0.546 ' CZ2' ' HG3' ' A' ' 63' ' ' GLU . 77.3 m95 -71.27 131.66 43.8 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 108.014 -1.106 . . . . 0.0 108.014 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.568 ' HB3' ' CD1' ' A' ' 45' ' ' PHE . 2.5 tp -132.21 165.0 25.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.418 1.073 . . . . 0.0 109.285 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 25' ' ' TYR . . . . . 0.441 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 35.0 m-85 -116.74 111.62 20.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 110.983 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -81.2 154.13 26.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 109.306 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -132.35 -124.45 2.55 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.474 1.109 . . . . 0.0 111.028 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 28' ' ' ASN . . . . . 0.458 ' CG ' ' NH1' ' A' ' 38' ' ' ARG . 40.5 t30 -169.6 -44.73 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.471 0.747 . . . . 0.0 109.313 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.408 ' SD ' ' OE1' ' A' ' 93' ' ' GLU . 0.1 OUTLIER 67.4 141.12 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.552 1.157 . . . . 0.0 111.0 179.983 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 41.8 t30 -179.99 175.22 0.83 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 109.271 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 9.7 m -45.1 -78.08 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.489 1.118 . . . . 0.0 109.984 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -52.01 149.49 5.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.544 1.153 . . . . 0.0 109.289 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.445 ' CG2' ' N ' ' A' ' 34' ' ' SER . 0.4 OUTLIER -80.32 -50.27 17.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.227 -179.947 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 34' ' ' SER . . . . . 0.445 ' N ' ' CG2' ' A' ' 33' ' ' ILE . 0.2 OUTLIER -51.57 -21.17 2.34 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.115 . . . . 0.0 110.021 -179.995 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 60.7 t -93.2 -46.44 13.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.129 . . . . 0.0 109.309 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.535 ' CG2' HG11 ' A' ' 87' ' ' VAL . 0.4 OUTLIER -40.5 -41.32 1.41 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 110.385 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 37' ' ' MET . . . . . 0.6 ' HG2' HG12 ' A' ' 87' ' ' VAL . 2.3 mtt -70.0 -50.51 40.79 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 0.0 110.96 -179.928 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 38' ' ' ARG . . . . . 0.458 ' NH1' ' CG ' ' A' ' 28' ' ' ASN . 10.2 mmm-85 54.62 38.05 29.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.567 1.167 . . . . 0.0 110.31 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 6.0 m 60.97 71.27 0.57 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 110.008 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.657 ' HE1' HD13 ' A' ' 103' ' ' LEU . 1.4 m-30 -38.51 102.31 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 111.007 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.94 144.54 25.16 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.494 1.121 . . . . 0.0 109.321 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.441 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 0.5 OUTLIER -90.03 131.66 35.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.29 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 5.4 mtt-85 -149.72 153.88 37.63 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 110.294 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 44' ' ' PHE . . . . . 0.552 ' CE1' ' HG2' ' A' ' 63' ' ' GLU . 39.5 t80 -83.18 124.04 30.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.12 . . . . 0.0 111.005 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 45' ' ' PHE . . . . . 0.568 ' CD1' ' HB3' ' A' ' 24' ' ' LEU . 18.4 m-85 -109.53 114.48 28.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 111.025 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.609 ' ND1' HD12 ' A' ' 65' ' ' ILE . 1.7 t-160 -118.4 121.44 40.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.139 . . . . 0.0 109.626 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 47' ' ' LEU . . . . . 0.676 HD21 ' HD2' ' A' ' 55' ' ' TYR . 65.8 tp -81.05 137.44 36.03 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.496 1.122 . . . . 0.0 109.317 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 48' ' ' ILE . . . . . 0.421 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -140.73 143.83 28.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.356 179.943 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 49' ' ' GLN . . . . . 0.589 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 50.8 tt0 -83.24 133.36 35.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 110.266 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.64 HD11 ' ND2' ' A' ' 56' ' ' ASN . 1.6 mm? -54.28 -170.44 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 109.287 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 51' ' ' GLY . . . . . 0.506 ' C ' ' O ' ' A' ' 50' ' ' LEU . . . -28.7 -52.35 0.12 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.506 1.129 . . . . 0.0 111.013 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 13.0 t0 175.51 70.46 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 0.778 . . . . 0.0 109.303 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 169.53 -88.02 0.09 OUTLIER Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.47 1.106 . . . . 0.0 110.982 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 54' ' ' SER . . . . . 0.568 ' C ' HD23 ' A' ' 50' ' ' LEU . 11.3 p -62.25 169.07 3.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 0.789 . . . . 0.0 109.993 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 55' ' ' TYR . . . . . 0.676 ' HD2' HD21 ' A' ' 47' ' ' LEU . 2.0 m-85 -122.26 161.14 23.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.44 1.088 . . . . 0.0 111.03 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 56' ' ' ASN . . . . . 0.64 ' ND2' HD11 ' A' ' 50' ' ' LEU . 6.7 m-20 -149.29 129.93 14.05 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.524 1.14 . . . . 0.0 109.336 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 35.4 tp -92.24 103.63 16.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.541 1.151 . . . . 0.0 109.285 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 58' ' ' ASN . . . . . 0.404 ' ND2' HG21 ' A' ' 48' ' ' ILE . 2.9 m-20 -98.65 120.66 39.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 109.283 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 59' ' ' PHE . . . . . 0.561 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 24.9 p90 -101.67 128.66 47.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.998 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 60' ' ' TYR . . . . . . . . . . . . . 56.0 m-85 -106.87 168.0 9.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.538 1.149 . . . . 0.0 110.955 -179.947 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 1.9 pttp -72.11 -32.28 66.82 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.13 . . . . 0.0 109.316 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 10.5 m-20 -140.5 173.83 11.12 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 63' ' ' GLU . . . . . 0.816 ' O ' HG23 ' A' ' 65' ' ' ILE . 35.3 mt-10 -52.91 -63.29 1.19 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 110.288 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.443 ' C ' ' O ' ' A' ' 63' ' ' GLU . 0.1 OUTLIER -37.55 102.28 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.132 . . . . 0.0 109.327 -179.987 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.816 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.5 OUTLIER -95.91 -143.11 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.5 1.125 . . . . 0.0 109.27 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 6.8 t 77.02 -54.14 0.56 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.496 1.122 . . . . 0.0 109.991 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 34.8 mmtt -58.82 -168.6 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.517 1.136 . . . . 0.0 109.306 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 36.4 mt-10 -76.87 121.47 84.84 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 110.347 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 152.58 41.05 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.484 1.781 . . . . 0.0 110.961 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 70' ' ' LYS . . . . . 0.493 ' HB2' ' CD2' ' A' ' 59' ' ' PHE . 0.1 OUTLIER -59.35 -31.55 69.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.554 1.159 . . . . 0.0 109.266 -179.945 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.561 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -178.35 170.16 42.13 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.505 1.128 . . . . 0.0 110.993 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -135.12 129.96 34.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 0.768 . . . . 0.0 109.981 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.898 HG22 HD23 ' A' ' 75' ' ' LEU . 18.0 mt -82.97 128.5 38.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.308 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -83.37 76.13 9.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 110.961 -179.955 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 75' ' ' LEU . . . . . 0.898 HD23 HG22 ' A' ' 73' ' ' ILE . 2.9 mt -51.14 -30.08 15.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.542 1.151 . . . . 0.0 109.301 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 10.7 t0 -60.87 -20.09 61.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 0.0 109.251 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 77' ' ' SER . . . . . 0.447 ' O ' ' C ' ' A' ' 78' ' ' CYS . 12.0 m -105.22 -38.16 6.63 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.535 1.147 . . . . 0.0 110.007 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 78' ' ' CYS . . . . . 0.604 ' SG ' HD21 ' A' ' 123' ' ' LEU . 26.8 t -38.37 141.51 0.24 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.493 1.121 . . . . 0.0 108.344 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 2.0 mtp -97.02 -36.78 10.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.115 . . . . 0.0 111.046 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 167.35 171.27 33.2 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.446 1.091 . . . . 0.0 110.997 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.405 HG11 ' HA ' ' A' ' 116' ' ' ILE . 16.5 t -102.75 140.32 21.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.464 0.744 . . . . 0.0 109.312 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 0.537 HG22 ' O ' ' A' ' 93' ' ' GLU . 30.8 m -117.74 164.36 14.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 0.0 109.298 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 27.7 mt-30 -99.44 120.64 39.95 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.475 1.109 . . . . 0.0 110.281 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 84' ' ' ASN . . . . . . . . . . . . . 1.9 t30 -123.04 88.24 2.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.548 1.155 . . . . 0.0 109.291 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 1.4 p-10 -94.72 34.71 1.3 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.296 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 1.8 mppt? -101.52 -68.1 0.83 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.273 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 87' ' ' VAL . . . . . 0.6 HG12 ' HG2' ' A' ' 37' ' ' MET . 28.1 m -55.84 -58.41 5.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 0.0 109.25 -179.947 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 88' ' ' ARG . . . . . 0.57 ' N ' HG23 ' A' ' 87' ' ' VAL . 0.0 OUTLIER -130.18 147.03 51.86 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.13 . . . . 0.0 110.292 -179.977 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 2.6 mmt180 -49.28 -33.51 13.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 110.293 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 90' ' ' PHE . . . . . 0.441 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 21.8 m-85 -128.07 73.03 1.44 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 110.986 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -133.02 129.94 38.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.507 1.129 . . . . 0.0 109.291 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 92' ' ' PHE . . . . . 0.584 ' CD1' ' O ' ' A' ' 104' ' ' LEU . 2.0 p90 -121.8 143.2 49.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.112 . . . . 0.0 110.991 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 93' ' ' GLU . . . . . 0.537 ' O ' HG22 ' A' ' 82' ' ' VAL . 10.4 tt0 -99.24 141.78 31.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.568 1.168 . . . . 0.0 110.296 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.817 HD11 HD23 ' A' ' 119' ' ' LEU . 1.9 mm? -100.59 107.11 18.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.278 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 11.6 mmtt -76.41 104.15 6.78 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.489 1.118 . . . . 0.0 109.325 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -91.52 168.61 11.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 111.01 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -102.62 -14.95 16.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 110.312 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -87.45 44.17 1.16 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.31 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 99' ' ' LYS . . . . . 0.492 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.7 OUTLIER 44.77 86.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 109.309 -179.991 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 100' ' ' SER . . . . . 0.492 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 2.2 t 159.9 174.51 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.125 . . . . 0.0 109.998 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 101' ' ' SER . . . . . 0.433 ' CB ' ' OE2' ' A' ' 93' ' ' GLU . 0.3 OUTLIER -164.68 138.86 5.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 109.97 -179.997 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 102' ' ' TYR . . . . . 0.637 ' HB2' HD23 ' A' ' 94' ' ' LEU . 42.5 m-85 -97.08 166.77 11.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 110.995 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 103' ' ' LEU . . . . . 0.657 HD13 ' HE1' ' A' ' 40' ' ' PHE . 0.4 OUTLIER -128.88 100.13 5.56 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.518 1.136 . . . . 0.0 109.3 -179.983 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 104' ' ' LEU . . . . . 0.584 ' O ' ' CD1' ' A' ' 92' ' ' PHE . 4.8 mp -103.85 122.55 45.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 109.283 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -127.14 134.81 50.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.324 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 106' ' ' ALA . . . . . 0.811 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -100.73 -179.65 4.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.577 1.173 . . . . 0.0 109.315 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 2.9 t0 -89.47 -28.88 19.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 109.296 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 70.5 m -129.92 155.01 46.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 110.023 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 109' ' ' GLU . . . . . 0.473 ' O ' ' N ' ' A' ' 113' ' ' GLU . 3.7 pt-20 -48.67 -49.5 37.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.575 1.172 . . . . 0.0 110.345 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.755 HG13 ' H ' ' A' ' 111' ' ' GLU . 2.2 p -51.9 -65.83 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 0.0 109.299 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 111' ' ' GLU . . . . . 0.811 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 3.4 mt-10 -47.83 -25.42 1.28 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.446 1.091 . . . . 0.0 110.29 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 112' ' ' MET . . . . . 0.441 ' SD ' ' HA ' ' A' ' 90' ' ' PHE . 1.7 ttp -86.41 -33.36 20.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 111.007 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 113' ' ' GLU . . . . . 0.473 ' N ' ' O ' ' A' ' 109' ' ' GLU . 5.4 pt-20 -80.55 -37.46 31.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.141 . . . . 0.0 110.355 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 114' ' ' GLU . . . . . 0.452 ' CB ' ' HE2' ' A' ' 20' ' ' LYS . 3.5 mt-10 -48.76 -59.62 3.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 110.305 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 115' ' ' TRP . . . . . 0.466 ' O ' ' N ' ' A' ' 117' ' ' THR . 92.8 m95 -59.8 -54.79 42.1 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.565 1.166 . . . . 0.0 107.993 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 116' ' ' ILE . . . . . 0.45 ' C ' ' O ' ' A' ' 115' ' ' TRP . 3.6 mt -37.09 -32.68 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 109.266 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 117' ' ' THR . . . . . 0.587 ' O ' ' N ' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -86.44 -65.54 1.0 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 110.389 -179.986 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 118' ' ' ILE . . . . . 0.664 HG22 HD12 ' A' ' 119' ' ' LEU . 1.1 mp -40.09 -46.88 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.553 1.158 . . . . 0.0 109.268 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.817 HD23 HD11 ' A' ' 94' ' ' LEU . 4.4 mp -59.03 -69.43 0.2 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.311 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 120' ' ' ASN . . . . . 0.56 ' OD1' ' C ' ' A' ' 120' ' ' ASN . 21.9 p30 -56.4 -15.42 4.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 109.309 -179.957 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 121' ' ' LYS . . . . . 0.587 ' N ' ' O ' ' A' ' 117' ' ' THR . 10.9 tptt -72.19 -60.31 2.29 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.521 1.138 . . . . 0.0 109.291 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 122' ' ' ILE . . . . . 0.66 HD12 ' O ' ' A' ' 118' ' ' ILE . 3.2 mp -61.15 -41.06 87.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 0.0 109.314 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 123' ' ' LEU . . . . . 0.604 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -52.0 -32.71 35.02 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 0.0 109.305 179.932 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -84.49 -33.14 23.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 0.0 110.281 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 125' ' ' LEU . . . . . 0.67 ' CD1' HD11 ' A' ' 18' ' ' ILE . 3.3 mt -72.84 -32.26 65.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 1.2 m-20 -63.01 -32.82 74.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 1.5 t80 -68.28 -38.23 81.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 111.001 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 6.0 mt-10 -82.65 -23.67 34.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 110.336 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 129' ' ' ALA . . . . . 0.436 ' HB1' ' OE2' ' A' ' 133' ' ' GLU . . . -71.53 -40.92 69.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 109.318 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -56.84 -45.36 82.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.123 . . . . 0.0 109.298 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 6.7 mmt -70.98 -23.87 62.29 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.442 1.089 . . . . 0.0 111.015 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -79.62 -38.22 34.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.0 110.311 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 133' ' ' GLU . . . . . 0.436 ' OE2' ' HB1' ' A' ' 129' ' ' ALA . 1.5 mt-10 -75.3 -34.29 61.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.478 1.111 . . . . 0.0 110.27 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -44.33 -47.99 9.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.289 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 135' ' ' ARG . . . . . 0.404 ' O ' ' C ' ' A' ' 136' ' ' ASN . 1.2 mmt-85 -95.7 -18.93 20.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.532 1.145 . . . . 0.0 110.298 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 136' ' ' ASN . . . . . 0.404 ' C ' ' O ' ' A' ' 135' ' ' ARG . 8.9 t-20 39.53 87.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 109.305 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -72.8 62.41 1.61 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.554 1.158 . . . . 0.0 110.985 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 4.0 t70 -157.45 167.07 31.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 0.762 . . . . 0.0 109.323 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -75.78 75.1 2.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 109.972 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 140' ' ' HIS . . . . . 0.419 ' O ' ' CB ' ' A' ' 141' ' ' GLU . 6.3 m170 66.48 136.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.453 1.096 . . . . 0.0 109.575 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 141' ' ' GLU . . . . . 0.419 ' CB ' ' O ' ' A' ' 140' ' ' HIS . 0.3 OUTLIER 166.22 89.73 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 110.348 -179.984 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 4.1 m-20 -137.15 -175.21 3.97 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 0.0 109.273 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 143' ' ' ASP . . . . . 0.852 ' HB2' HD23 ' A' ' 11' ' ' LEU . 1.7 t0 -158.8 -157.55 0.62 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.105 . . . . 0.0 109.274 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 2.0 pm0 -139.09 117.53 12.05 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.453 1.096 . . . . 0.0 110.261 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER 175.62 166.58 0.36 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 109.996 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . 96.72 96.89 1.87 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.479 1.112 . . . . 0.0 111.044 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -173.5 1.59 Allowed 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.522 1.801 . . . . 0.0 111.021 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -179.8 124.81 0.08 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.971 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 54.2 p -170.77 137.2 1.26 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 110.021 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.946 0 O-C-N 124.513 1.133 . . . . 0.0 111.03 179.982 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 N-CA-C 111.015 -0.834 . . . . 0.0 111.015 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.3 t -150.21 170.08 19.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.555 0.797 . . . . 0.0 109.975 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 22.8 p -111.02 -59.27 1.99 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.545 1.153 . . . . 0.0 109.981 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 89.32 138.68 6.87 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.535 1.147 . . . . 0.0 111.036 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 6.7 t -164.92 155.86 14.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 0.785 . . . . 0.0 109.995 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -166.27 151.75 8.48 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 1.12 . . . . 0.0 110.028 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -157.36 82.49 0.15 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.461 1.1 . . . . 0.0 110.968 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.567 ' O ' ' CE2' ' A' ' 127' ' ' PHE . . . -142.75 171.14 14.45 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.459 0.741 . . . . 0.0 109.328 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -73.07 152.44 41.24 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.476 1.11 . . . . 0.0 109.27 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -75.11 69.97 2.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 109.985 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 34.1 mt -120.82 163.28 18.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 109.307 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 131.92 -148.99 19.27 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.534 1.146 . . . . 0.0 110.977 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -143.78 177.9 8.2 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 0.767 . . . . 0.0 109.96 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 14.9 mp0 -54.9 163.39 1.01 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 0.0 110.273 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 13.1 tttm -94.41 131.7 39.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.47 1.106 . . . . 0.0 109.321 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -156.28 -110.89 0.34 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.48 1.112 . . . . 0.0 111.016 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -150.78 131.64 3.61 Favored Glycine 0 CA--C 1.53 1.022 0 N-CA-C 110.955 -0.858 . . . . 0.0 110.955 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.741 HG22 ' H ' ' A' ' 19' ' ' THR . 1.5 mt -120.15 -172.92 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.528 0.781 . . . . 0.0 109.281 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' THR . . . . . 0.741 ' H ' HG22 ' A' ' 18' ' ' ILE . 0.0 OUTLIER 169.87 167.05 0.06 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 110.426 179.977 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.538 ' HG2' ' CH2' ' A' ' 115' ' ' TRP . 0.0 OUTLIER 179.22 144.48 0.15 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.321 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 21' ' ' HIS . . . . . 0.877 ' CE1' ' CE2' ' A' ' 44' ' ' PHE . 0.3 OUTLIER -150.22 145.31 26.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.128 . . . . 0.0 109.595 -179.981 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 170.56 175.34 39.22 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.483 1.114 . . . . 0.0 110.992 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 23' ' ' TRP . . . . . 0.453 ' HB3' ' CD ' ' A' ' 42' ' ' ARG . 74.2 m95 -96.43 106.64 18.91 Favored 'General case' 0 C--N 1.324 -0.506 0 N-CA-C 108.05 -1.092 . . . . 0.0 108.05 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.853 HD11 ' CD1' ' A' ' 115' ' ' TRP . 8.4 mt -103.0 -177.07 3.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 109.296 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 25' ' ' TYR . . . . . 0.819 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 18.3 m-85 -124.42 94.11 4.11 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 110.96 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -77.71 155.56 31.2 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.128 . . . . 0.0 109.301 179.955 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 179.3 -174.16 46.08 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.503 1.127 . . . . 0.0 111.037 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 2.6 p-10 -124.26 132.13 53.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.546 0.792 . . . . 0.0 109.289 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -69.17 167.77 15.46 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.13 . . . . 0.0 110.983 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER 172.76 136.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 1.139 . . . . 0.0 109.298 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 14.1 m -40.89 -64.18 0.57 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.987 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -56.22 107.6 0.38 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.471 1.107 . . . . 0.0 109.32 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.729 HD13 ' HG3' ' A' ' 37' ' ' MET . 0.3 OUTLIER -51.82 -30.28 11.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.319 -179.989 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -63.1 -31.69 72.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.102 . . . . 0.0 110.024 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 52.8 t -94.25 -44.55 13.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.109 . . . . 0.0 109.351 179.955 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.845 HG21 HG12 ' A' ' 87' ' ' VAL . 0.4 OUTLIER -41.24 -53.2 3.25 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.133 . . . . 0.0 110.435 179.963 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 37' ' ' MET . . . . . 0.729 ' HG3' HD13 ' A' ' 33' ' ' ILE . 11.2 mtm -60.94 -46.44 90.7 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.13 . . . . 0.0 110.977 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 38' ' ' ARG . . . . . 0.403 ' O ' ' C ' ' A' ' 39' ' ' SER . 3.2 mmm180 46.28 65.75 1.12 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.139 . . . . 0.0 110.307 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 39' ' ' SER . . . . . 0.419 ' O ' ' C ' ' A' ' 40' ' ' PHE . 75.5 m 38.91 57.24 1.92 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.525 1.141 . . . . 0.0 109.99 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.593 ' CE2' ' HA ' ' A' ' 37' ' ' MET . 1.1 m-85 -36.04 103.82 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.14 . . . . 0.0 110.998 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.439 ' O ' ' HA ' ' A' ' 25' ' ' TYR . 0.0 OUTLIER -91.74 164.19 13.81 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.137 . . . . 0.0 109.31 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.453 ' CD ' ' HB3' ' A' ' 23' ' ' TRP . 0.0 OUTLIER -114.93 136.3 53.26 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 1.1 . . . . 0.0 110.304 179.979 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 43' ' ' ARG . . . . . 0.408 ' O ' ' HA ' ' A' ' 23' ' ' TRP . 0.0 OUTLIER -149.02 164.2 35.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 110.303 -179.989 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 44' ' ' PHE . . . . . 0.877 ' CE2' ' CE1' ' A' ' 21' ' ' HIS . 4.2 t80 -90.87 130.35 36.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 110.999 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 45' ' ' PHE . . . . . 0.582 ' CD1' ' HB2' ' A' ' 24' ' ' LEU . 16.5 m-85 -107.25 119.39 39.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.539 1.149 . . . . 0.0 110.998 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 46' ' ' HIS . . . . . 0.691 ' HB2' ' CE1' ' A' ' 21' ' ' HIS . 6.2 t60 -101.01 143.55 31.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.135 . . . . 0.0 109.571 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 47' ' ' LEU . . . . . 0.461 HD23 ' HA ' ' A' ' 19' ' ' THR . 14.7 tp -117.26 126.96 53.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.281 -179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 48' ' ' ILE . . . . . 0.425 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.0 OUTLIER -142.14 148.86 19.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 109.334 179.993 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 49' ' ' GLN . . . . . 0.574 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 40.6 tt0 -96.32 121.25 37.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 110.316 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.664 HD21 ' CG ' ' A' ' 56' ' ' ASN . 1.6 mm? -57.49 169.23 0.68 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.115 . . . . 0.0 109.317 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -81.58 62.27 4.52 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.521 1.138 . . . . 0.0 111.008 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 3.5 t0 -166.05 -47.16 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 0.779 . . . . 0.0 109.305 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 156.71 -35.38 0.58 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.485 1.116 . . . . 0.0 110.995 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 5.6 m -64.21 162.55 14.35 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 0.761 . . . . 0.0 110.036 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 55' ' ' TYR . . . . . 0.834 ' HB2' HG21 ' A' ' 122' ' ' ILE . 3.6 m-85 -118.1 147.78 42.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 111.016 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 56' ' ' ASN . . . . . 0.664 ' CG ' HD21 ' A' ' 50' ' ' LEU . 8.6 m-20 -129.41 126.03 37.88 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.453 1.096 . . . . 0.0 109.314 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.538 HD11 ' CZ3' ' A' ' 115' ' ' TRP . 19.2 tp -92.04 100.9 13.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.154 . . . . 0.0 109.296 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 58' ' ' ASN . . . . . 0.402 ' O ' ' N ' ' A' ' 46' ' ' HIS . 21.9 m-20 -103.62 123.76 47.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.549 1.155 . . . . 0.0 109.299 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 59' ' ' PHE . . . . . 0.521 ' CE2' ' HB2' ' A' ' 70' ' ' LYS . 37.3 p90 -107.68 142.12 38.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 110.994 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 60' ' ' TYR . . . . . 0.52 ' CZ ' ' HB ' ' A' ' 65' ' ' ILE . 6.8 m-85 -119.23 174.12 6.53 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 110.99 -179.96 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 5.2 ptmt -76.17 -33.84 59.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 0.0 109.274 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -132.21 168.92 17.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.252 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 63' ' ' GLU . . . . . 0.572 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 1.3 mt-10 -59.66 -34.23 72.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 110.299 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 19.0 mttm -65.99 92.04 0.16 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.252 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.52 ' HB ' ' CZ ' ' A' ' 60' ' ' TYR . 0.3 OUTLIER -83.89 -140.07 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 109.296 179.962 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 6.6 t 76.47 -55.29 0.58 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.471 1.107 . . . . 0.0 110.013 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 14.7 mttt -60.5 -169.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 109.363 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 35.6 mt-10 -70.9 119.59 74.12 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 110.24 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 69' ' ' PRO . . . . . 0.436 ' HB3' ' CZ ' ' A' ' 60' ' ' TYR . 18.4 Cg_endo -74.99 160.03 40.68 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.48 1.779 . . . . 0.0 111.019 179.941 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 70' ' ' LYS . . . . . 0.521 ' HB2' ' CE2' ' A' ' 59' ' ' PHE . 0.0 OUTLIER -68.24 -33.09 73.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.124 . . . . 0.0 109.291 179.999 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -179.28 -150.88 9.27 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.505 1.128 . . . . 0.0 111.029 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 72' ' ' SER . . . . . 0.43 ' HA ' ' O ' ' A' ' 57' ' ' LEU . 17.9 t -169.26 171.28 8.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 0.768 . . . . 0.0 109.981 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.856 HG22 HD23 ' A' ' 75' ' ' LEU . 22.5 mt -125.97 103.56 11.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 109.266 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 9.8 m-85 -63.67 77.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 111.011 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 75' ' ' LEU . . . . . 0.856 HD23 HG22 ' A' ' 73' ' ' ILE . 8.0 mt -52.12 -20.97 2.84 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.294 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 36.4 t0 -64.8 -22.83 67.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 58.0 m -105.95 -36.37 7.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.561 1.163 . . . . 0.0 109.96 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 78' ' ' CYS . . . . . 0.517 ' HB3' HD11 ' A' ' 123' ' ' LEU . 2.3 t -43.24 127.63 4.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 0.0 108.304 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 6.4 mtp -86.01 -38.14 18.21 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 111.006 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 80' ' ' GLY . . . . . 0.6 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 174.85 -179.96 45.81 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.512 1.132 . . . . 0.0 110.992 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.509 HG21 ' HB2' ' A' ' 119' ' ' LEU . 15.9 t -110.38 130.5 63.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.536 0.786 . . . . 0.0 109.298 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 0.573 HG22 ' O ' ' A' ' 93' ' ' GLU . 29.1 m -106.34 167.95 3.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 6.4 mt-30 -109.63 132.4 54.17 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.574 1.171 . . . . 0.0 110.31 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 84' ' ' ASN . . . . . 0.493 ' O ' ' CB ' ' A' ' 85' ' ' ASN . 13.6 m-20 -119.91 -88.18 0.62 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 109.277 -179.965 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 85' ' ' ASN . . . . . 0.493 ' CB ' ' O ' ' A' ' 84' ' ' ASN . 2.7 t-20 81.58 -52.23 0.27 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 109.294 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 9.0 mmmt -42.84 -27.46 0.18 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 0.0 109.27 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 87' ' ' VAL . . . . . 0.845 HG12 HG21 ' A' ' 36' ' ' THR . 12.1 m -81.0 -55.46 8.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.487 1.117 . . . . 0.0 109.305 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 88' ' ' ARG . . . . . 0.574 ' N ' HG23 ' A' ' 87' ' ' VAL . 27.6 ttm-85 -150.37 144.11 25.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 110.277 -179.955 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 9.4 mtt180 -43.05 107.76 0.09 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 110.266 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 90' ' ' PHE . . . . . 0.442 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 13.1 m-85 67.79 73.8 0.31 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.984 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 91' ' ' ALA . . . . . 0.4 ' O ' ' HB2' ' A' ' 84' ' ' ASN . . . -130.64 133.63 46.3 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.452 1.095 . . . . 0.0 109.299 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 92' ' ' PHE . . . . . 0.585 ' CE2' ' HB3' ' A' ' 104' ' ' LEU . 0.6 OUTLIER -126.43 141.7 51.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.148 . . . . 0.0 110.989 -179.984 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 93' ' ' GLU . . . . . 0.573 ' O ' HG22 ' A' ' 82' ' ' VAL . 1.2 tt0 -98.99 143.04 29.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 110.319 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.926 ' CD1' HD23 ' A' ' 119' ' ' LEU . 3.0 mm? -101.08 107.74 19.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.125 . . . . 0.0 109.311 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 20.6 mmtt -76.78 114.7 15.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 96' ' ' MET . . . . . 0.505 ' SD ' ' CE2' ' A' ' 102' ' ' TYR . 0.7 OUTLIER -100.08 149.15 23.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 110.979 -179.992 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 1.2 pt20 -65.04 -14.88 61.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.103 . . . . 0.0 110.338 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 98' ' ' ASP . . . . . 0.428 ' O ' ' HB2' ' A' ' 99' ' ' LYS . 0.3 OUTLIER -91.14 24.14 2.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.438 1.086 . . . . 0.0 109.314 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 99' ' ' LYS . . . . . 0.428 ' HB2' ' O ' ' A' ' 98' ' ' ASP . 0.1 OUTLIER 75.05 -55.39 0.65 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.301 179.996 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 100' ' ' SER . . . . . 0.411 ' O ' ' HB2' ' A' ' 96' ' ' MET . 14.7 m -44.82 169.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.961 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 101' ' ' SER . . . . . 0.439 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.3 OUTLIER -165.43 138.77 4.5 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.509 1.131 . . . . 0.0 109.995 179.977 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 102' ' ' TYR . . . . . 0.579 ' CD2' HG12 ' A' ' 73' ' ' ILE . 30.0 m-85 -88.94 162.01 16.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 111.023 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 103' ' ' LEU . . . . . 0.406 HD12 ' HA ' ' A' ' 103' ' ' LEU . 7.1 tp -119.1 94.97 4.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 0.0 109.296 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 104' ' ' LEU . . . . . 0.585 ' HB3' ' CE2' ' A' ' 92' ' ' PHE . 5.1 mp -93.92 156.68 16.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.545 1.153 . . . . 0.0 109.261 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 105' ' ' ALA . . . . . 0.819 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -163.19 137.06 5.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 109.308 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 106' ' ' ALA . . . . . 0.894 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -105.93 174.79 5.73 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.314 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 16.9 m-20 -84.57 -28.37 26.63 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.304 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 69.1 m -135.96 156.7 48.36 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.488 1.118 . . . . 0.0 109.983 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 109' ' ' GLU . . . . . 0.465 ' O ' ' N ' ' A' ' 113' ' ' GLU . 5.1 tt0 -45.25 -51.26 11.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 110.311 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 110' ' ' VAL . . . . . 0.677 HG13 ' H ' ' A' ' 111' ' ' GLU . 2.7 p -51.24 -62.73 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 111' ' ' GLU . . . . . 0.894 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 5.1 mt-10 -51.44 -21.94 2.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.109 . . . . 0.0 110.271 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 112' ' ' MET . . . . . 0.445 ' HB2' ' HB3' ' A' ' 106' ' ' ALA . 3.1 ttp -89.92 -31.91 17.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 0.0 110.992 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 113' ' ' GLU . . . . . 0.465 ' N ' ' O ' ' A' ' 109' ' ' GLU . 6.5 pt-20 -82.38 -36.8 26.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 110.342 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 2.6 mt-10 -51.05 -58.08 7.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 110.289 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 115' ' ' TRP . . . . . 0.853 ' CD1' HD11 ' A' ' 24' ' ' LEU . 93.2 m95 -62.69 -55.83 23.26 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.009 -1.108 . . . . 0.0 108.009 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 116' ' ' ILE . . . . . 0.471 ' HA ' HG11 ' A' ' 81' ' ' VAL . 3.2 mt -36.04 -34.88 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.493 1.12 . . . . 0.0 109.324 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 117' ' ' THR . . . . . 0.589 ' O ' ' N ' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -81.34 -67.17 0.8 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.441 1.088 . . . . 0.0 110.382 -179.992 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 118' ' ' ILE . . . . . 0.782 ' O ' HD12 ' A' ' 122' ' ' ILE . 1.1 mp -38.63 -53.3 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 109.297 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 119' ' ' LEU . . . . . 0.926 HD23 ' CD1' ' A' ' 94' ' ' LEU . 2.7 mp -51.25 -65.89 0.48 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 120' ' ' ASN . . . . . 0.601 ' OD1' ' C ' ' A' ' 120' ' ' ASN . 16.3 p30 -62.26 -10.81 11.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 109.297 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 121' ' ' LYS . . . . . 0.589 ' N ' ' O ' ' A' ' 117' ' ' THR . 0.7 OUTLIER -73.22 -58.69 3.13 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.141 . . . . 0.0 109.338 179.938 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 122' ' ' ILE . . . . . 0.834 HG21 ' HB2' ' A' ' 55' ' ' TYR . 5.1 mp -66.04 -30.42 49.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 109.305 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 123' ' ' LEU . . . . . 0.6 HD23 ' HA2' ' A' ' 80' ' ' GLY . 0.0 OUTLIER -63.24 -54.22 40.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.388 179.94 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 4.9 mt-30 -66.89 -34.0 76.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.322 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 125' ' ' LEU . . . . . 0.58 ' CD2' HD11 ' A' ' 18' ' ' ILE . 6.2 mp -72.2 -38.63 69.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.138 . . . . 0.0 109.289 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 126' ' ' ASN . . . . . 0.435 ' N ' ' O ' ' A' ' 122' ' ' ILE . 1.3 m-20 -53.22 -33.96 55.05 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 109.332 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 127' ' ' PHE . . . . . 0.567 ' CE2' ' O ' ' A' ' 8' ' ' ALA . 9.6 t80 -67.09 -48.0 69.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 111.029 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 8.2 mt-10 -71.54 -25.82 62.39 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.425 1.078 . . . . 0.0 110.307 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -69.18 -26.12 64.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.135 . . . . 0.0 109.293 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -76.36 -44.56 35.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 13.8 mmt -68.83 -17.66 64.04 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.118 . . . . 0.0 110.99 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 132' ' ' GLN . . . . . 0.483 ' O ' ' CG ' ' A' ' 135' ' ' ARG . 9.8 mt-30 -78.83 -32.41 46.15 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.098 . . . . 0.0 110.303 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 133' ' ' GLU . . . . . . . . . . . . . 2.0 mm-40 -92.1 -39.35 11.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 110.289 -179.965 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 20.7 mttt -48.28 -47.6 36.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.343 179.951 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 135' ' ' ARG . . . . . 0.483 ' CG ' ' O ' ' A' ' 132' ' ' GLN . 0.0 OUTLIER -45.27 -25.52 0.39 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 110.286 179.997 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 12.6 t-20 -117.89 81.63 1.7 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.558 1.161 . . . . 0.0 109.276 -179.948 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . 150.05 -50.76 0.54 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.479 1.112 . . . . 0.0 111.037 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -126.2 169.26 13.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 0.78 . . . . 0.0 109.276 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 11.7 m -77.33 119.86 21.55 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 110.049 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 174.76 114.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.564 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -114.4 176.75 4.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.566 1.166 . . . . 0.0 110.321 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 177.73 151.15 0.22 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.533 1.146 . . . . 0.0 109.291 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -87.14 171.92 10.32 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 109.312 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 3.8 tt0 -154.65 129.81 9.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.096 . . . . 0.0 110.294 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -61.51 178.35 0.31 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.453 1.095 . . . . 0.0 110.006 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -106.17 104.19 2.2 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.486 1.116 . . . . 0.0 111.01 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -178.41 4.15 Favored 'Trans proline' 0 C--N 1.359 1.123 0 O-C-N 124.53 1.805 . . . . 0.0 111.007 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -129.85 125.71 36.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.966 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -72.86 143.54 47.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.439 1.087 . . . . 0.0 109.946 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 O-C-N 124.473 1.108 . . . . 0.0 111.026 179.989 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . 0.74 ' N ' ' HH ' ' A' ' 55' ' ' TYR . 1.2 mt . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.344 -0.613 . . . . 0.0 109.344 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . 0.899 ' HA ' HD23 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 170.1 170.04 0.06 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.471 1.107 . . . . 0.0 110.433 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.586 ' HG2' ' CZ2' ' A' ' 115' ' ' TRP . 2.9 tttp 176.0 147.95 0.1 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.332 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . 0.467 ' N ' ' HG3' ' A' ' 20' ' ' LYS . 31.1 p-80 -150.34 148.75 29.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.103 . . . . 0.0 109.643 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 165.88 169.74 29.89 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.516 1.135 . . . . 0.0 110.991 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 32.0 m95 -88.92 118.78 28.88 Favored 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 107.966 -1.124 . . . . 0.0 107.966 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.561 HD11 ' CD1' ' A' ' 115' ' ' TRP . 6.1 mt -110.57 -177.89 3.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . 0.556 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 4.0 m-85 -124.88 90.99 3.34 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.432 1.082 . . . . 0.0 110.993 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 2.7 ttpt -74.95 150.1 39.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.274 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.02 0 O-C-N 124.513 1.133 . . . . 0.0 111.019 -179.95 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 7.1 mmtt . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.348 -0.612 . . . . 0.0 109.348 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.415 ' HA ' ' O ' ' A' ' 24' ' ' LEU . 8.5 ttt180 -103.88 139.11 39.51 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.491 1.119 . . . . 0.0 110.272 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -148.7 157.13 43.23 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.309 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 44' ' ' PHE . . . . . 0.571 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 60.5 t80 -86.01 107.16 17.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 110.963 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 45' ' ' PHE . . . . . 0.501 ' CD1' ' HB2' ' A' ' 24' ' ' LEU . 14.8 m-85 -90.24 114.57 26.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 111.01 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 2.5 t-80 -111.06 136.13 50.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 109.649 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . 0.899 HD23 ' HA ' ' A' ' 19' ' ' THR . 58.4 tp -100.17 136.08 40.61 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.457 1.098 . . . . 0.0 109.276 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 48' ' ' ILE . . . . . 0.427 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -141.35 145.65 24.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 109.315 179.985 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . 0.567 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 42.2 tt0 -93.84 115.92 28.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.145 . . . . 0.0 110.29 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.749 HD21 ' CG ' ' A' ' 56' ' ' ASN . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 109.247 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 5.9 p . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 110.016 -0.364 . . . . 0.0 110.016 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 55' ' ' TYR . . . . . 0.74 ' HH ' ' N ' ' A' ' 18' ' ' ILE . 1.9 m-85 -122.51 136.35 54.87 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 111.008 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . 0.749 ' CG ' HD21 ' A' ' 50' ' ' LEU . 6.0 m-20 -124.88 131.63 53.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 109.267 -179.942 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.548 HD22 HD21 ' A' ' 119' ' ' LEU . 23.7 tp -94.61 107.87 19.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.283 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 2.5 m-20 -110.91 129.1 55.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 59' ' ' PHE . . . . . 0.456 ' CD2' ' HB2' ' A' ' 70' ' ' LYS . 18.1 p90 -110.5 139.02 46.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 111.035 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 60' ' ' TYR . . . . . 0.535 ' CG ' HG22 ' A' ' 65' ' ' ILE . 6.9 m-85 -115.84 175.0 5.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.122 . . . . 0.0 111.022 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 4.5 pttt -70.09 -30.99 68.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.554 1.159 . . . . 0.0 109.293 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -141.84 -161.45 1.23 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 109.263 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 63' ' ' GLU . . . . . 0.571 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 8.8 mt-10 -79.46 -32.22 42.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.116 . . . . 0.0 110.295 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -63.65 99.04 0.2 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.146 . . . . 0.0 109.285 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . 0.548 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.5 OUTLIER -97.32 -142.14 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 109.289 179.957 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . 0.455 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 1.4 t 81.75 -50.37 0.24 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.967 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 7.8 mttp -72.52 -171.06 0.74 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 109.25 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -72.84 119.98 78.38 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 110.289 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 69' ' ' PRO . . . . . 0.425 ' HB3' ' CZ ' ' A' ' 60' ' ' TYR . 18.2 Cg_endo -74.99 172.17 16.9 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.533 1.807 . . . . 0.0 110.984 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . 0.456 ' HB2' ' CD2' ' A' ' 59' ' ' PHE . 0.6 OUTLIER -70.99 -29.8 65.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.255 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . 179.06 172.16 43.04 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.483 1.114 . . . . 0.0 111.013 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.3 p -138.98 137.05 36.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 0.772 . . . . 0.0 109.989 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 73' ' ' ILE . . . . . 0.77 HG22 HD23 ' A' ' 75' ' ' LEU . 6.0 mt -98.27 120.48 47.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 109.265 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 12.4 m-85 -75.97 74.47 2.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.106 . . . . 0.0 111.017 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 75' ' ' LEU . . . . . 0.77 HD23 HG22 ' A' ' 73' ' ' ILE . 6.2 mt -46.62 -30.26 2.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.104 . . . . 0.0 109.261 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 21.5 t0 -54.08 -23.63 14.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 109.328 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . 0.432 ' O ' ' C ' ' A' ' 78' ' ' CYS . 36.0 m -103.73 -32.24 9.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.132 . . . . 0.0 110.018 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . 0.771 ' SG ' HD21 ' A' ' 123' ' ' LEU . 52.9 t -39.6 127.78 1.94 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 108.295 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 1.7 mtp -83.15 -44.56 14.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 111.022 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 175.24 166.87 33.61 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.507 1.13 . . . . 0.0 111.002 179.946 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.776 HG22 ' CD1' ' A' ' 94' ' ' LEU . 46.6 t -101.07 127.82 53.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.526 0.78 . . . . 0.0 109.308 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . 0.675 HG22 ' O ' ' A' ' 93' ' ' GLU . 27.8 m -104.7 170.67 1.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.258 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -114.37 111.69 21.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 110.297 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 84' ' ' ASN . . . . . 0.724 ' ND2' HD21 ' A' ' 103' ' ' LEU . 19.0 m-20 -75.52 -80.0 0.09 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.088 . . . . 0.0 109.3 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . 0.563 ' CB ' ' O ' ' A' ' 84' ' ' ASN . 0.7 OUTLIER 86.83 -43.85 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 109.304 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 9.7 mmtp -52.47 -64.66 0.75 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 109.284 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . 0.696 HG21 HD11 ' A' ' 103' ' ' LEU . 20.1 t -48.57 -71.58 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 109.319 -179.967 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -127.23 167.88 15.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.458 1.099 . . . . 0.0 110.309 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 1.5 mmt180 -61.03 -43.79 98.37 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 110.29 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 90' ' ' PHE . . . . . 0.432 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 14.7 m-85 -120.13 74.73 1.05 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 111.025 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -135.41 131.49 36.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.45 1.094 . . . . 0.0 109.279 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . 0.558 ' CD1' ' N ' ' A' ' 92' ' ' PHE . 1.0 OUTLIER -125.41 143.31 51.04 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.527 1.142 . . . . 0.0 111.049 179.973 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 93' ' ' GLU . . . . . 0.675 ' O ' HG22 ' A' ' 82' ' ' VAL . 4.2 tt0 -99.71 140.34 34.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.459 1.1 . . . . 0.0 110.337 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . 0.776 ' CD1' HG22 ' A' ' 81' ' ' VAL . 3.0 mm? -98.66 112.02 24.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.148 . . . . 0.0 109.317 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 5.7 mmtp -82.95 96.34 8.27 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.327 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 96' ' ' MET . . . . . 0.405 ' HB2' ' O ' ' A' ' 100' ' ' SER . 0.1 OUTLIER -77.35 178.47 7.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 111.002 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -112.67 -14.62 13.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.449 1.093 . . . . 0.0 110.266 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -89.82 39.14 0.94 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 109.222 -179.93 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 99' ' ' LYS . . . . . 0.528 ' O ' ' CB ' ' A' ' 100' ' ' SER . 2.5 mmtt 51.95 88.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.302 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 100' ' ' SER . . . . . 0.528 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 2.5 t 157.39 175.06 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.505 1.128 . . . . 0.0 110.038 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . 0.437 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 1.0 OUTLIER -164.53 141.25 6.26 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 109.996 -179.96 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . 0.501 ' CE2' HG12 ' A' ' 73' ' ' ILE . 60.6 m-85 -100.61 146.67 26.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 111.022 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 103' ' ' LEU . . . . . 0.724 HD21 ' ND2' ' A' ' 84' ' ' ASN . 0.3 OUTLIER -103.2 100.82 10.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 0.0 109.305 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . 0.771 HD22 HD21 ' A' ' 94' ' ' LEU . 4.8 mp -99.43 154.9 17.85 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.511 1.132 . . . . 0.0 109.342 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . 0.556 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -161.52 136.23 7.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 109.312 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 106' ' ' ALA . . . . . 0.865 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -104.65 174.36 5.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -80.47 -35.73 34.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.287 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 3.0 m -128.25 160.8 31.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.997 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 109' ' ' GLU . . . . . 0.464 ' O ' ' N ' ' A' ' 113' ' ' GLU . 14.0 pt-20 -50.4 -48.15 56.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.541 1.15 . . . . 0.0 110.339 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.707 HG13 ' H ' ' A' ' 111' ' ' GLU . 2.5 p -52.51 -63.82 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 0.0 109.334 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . 0.865 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 3.1 mt-10 -50.17 -22.06 1.56 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 110.297 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 112' ' ' MET . . . . . 0.434 ' HB3' ' O ' ' A' ' 109' ' ' GLU . 1.8 ttp -89.78 -32.68 16.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 110.964 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 113' ' ' GLU . . . . . 0.464 ' N ' ' O ' ' A' ' 109' ' ' GLU . 8.8 pt-20 -80.6 -40.09 26.37 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 110.258 -179.943 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 114' ' ' GLU . . . . . 0.441 ' CB ' ' HE2' ' A' ' 20' ' ' LYS . 2.4 mt-10 -50.58 -57.29 8.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.128 . . . . 0.0 110.344 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 115' ' ' TRP . . . . . 0.586 ' CZ2' ' HG2' ' A' ' 20' ' ' LYS . 60.3 m95 -56.74 -53.74 54.25 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.971 -1.122 . . . . 0.0 107.971 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 116' ' ' ILE . . . . . 0.497 HG12 HG11 ' A' ' 81' ' ' VAL . 45.4 mt -48.24 -28.5 1.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.512 1.133 . . . . 0.0 109.272 -179.945 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 117' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -88.28 -37.45 16.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 0.0 110.434 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 118' ' ' ILE . . . . . 0.677 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -66.13 -65.95 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.47 1.106 . . . . 0.0 109.32 -180.0 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.677 ' N ' HG22 ' A' ' 118' ' ' ILE . 68.3 mt -48.13 -52.58 19.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 109.288 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 120' ' ' ASN . . . . . . . . . . . . . 53.6 m-20 -52.59 -43.52 65.36 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 109.345 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . 0.534 ' HD3' HD13 ' A' ' 18' ' ' ILE . 12.4 mttt -53.97 -62.88 1.37 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.282 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 122' ' ' ILE . . . . . 0.581 HG12 ' CD2' ' A' ' 55' ' ' TYR . 3.9 mp -58.03 -34.45 49.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.306 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 123' ' ' LEU . . . . . 0.771 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -63.81 -57.12 10.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.564 1.165 . . . . 0.0 109.297 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -65.91 -42.25 90.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.482 1.114 . . . . 0.0 110.26 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 125' ' ' LEU . . . . . 0.575 ' CD2' HD11 ' A' ' 18' ' ' ILE . 0.4 OUTLIER -65.06 -35.23 80.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.251 -179.973 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 5.7 m-20 -56.28 -32.82 64.92 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.487 1.117 . . . . 0.0 109.28 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.0 t80 -71.26 -43.72 66.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 111.002 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 6.1 mt-10 -77.19 -23.63 51.46 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.52 1.138 . . . . 0.0 110.321 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 129' ' ' ALA . . . . . 0.427 ' N ' ' O ' ' A' ' 125' ' ' LEU . . . . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.456 1.098 . . . . 0.0 109.362 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . 0.707 HG22 ' H ' ' A' ' 19' ' ' THR . 2.6 mt . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . 0.707 ' H ' HG22 ' A' ' 18' ' ' ILE . 0.0 OUTLIER 170.88 170.73 0.07 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 110.418 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.6 ' HG2' ' CZ2' ' A' ' 115' ' ' TRP . 8.7 tttm 177.58 147.75 0.14 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . 0.797 ' CD2' ' CZ ' ' A' ' 44' ' ' PHE . 0.9 OUTLIER -153.96 137.82 16.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.623 179.938 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 176.56 159.69 22.49 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.52 1.137 . . . . 0.0 111.0 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 45.1 m95 -78.87 104.44 9.5 Favored 'General case' 0 C--N 1.324 -0.517 0 N-CA-C 108.002 -1.11 . . . . 0.0 108.002 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.5 HD21 ' HZ ' ' A' ' 92' ' ' PHE . 2.9 tp -103.72 169.29 8.6 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . 0.553 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 65.1 m-85 -115.25 105.39 12.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 110.974 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -105.41 135.23 47.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.134 . . . . 0.0 109.329 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.993 0 O-C-N 124.477 1.11 . . . . 0.0 110.965 -179.962 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 4.9 mttm . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.339 -0.615 . . . . 0.0 109.339 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.553 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 13.0 ttp-105 -93.6 132.82 37.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 110.308 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 13.2 mmt85 -145.66 140.61 27.42 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 110.289 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 44' ' ' PHE . . . . . 0.797 ' CZ ' ' CD2' ' A' ' 21' ' ' HIS . 5.4 t80 -72.45 110.84 7.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.526 1.141 . . . . 0.0 110.99 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 45' ' ' PHE . . . . . 0.793 ' HD2' HD21 ' A' ' 57' ' ' LEU . 3.0 m-85 -87.72 118.03 26.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.448 1.093 . . . . 0.0 111.021 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 46' ' ' HIS . . . . . 0.631 ' HB2' ' CE1' ' A' ' 21' ' ' HIS . 14.3 t-160 -100.79 144.93 29.16 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 109.61 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . 0.484 HD23 ' HA ' ' A' ' 19' ' ' THR . 27.1 tp -123.17 127.47 48.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 0.0 109.312 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 48' ' ' ILE . . . . . 0.412 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -142.14 149.36 19.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 109.328 179.999 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . 0.434 ' HB2' ' CZ ' ' A' ' 55' ' ' TYR . 36.3 tt0 -95.64 126.67 41.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 110.234 -179.914 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.524 HD22 ' H ' ' A' ' 50' ' ' LEU . 2.1 mm? . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 0.0 109.291 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 23.6 t . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.971 -0.381 . . . . 0.0 109.971 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 55' ' ' TYR . . . . . 0.648 ' HH ' ' N ' ' A' ' 18' ' ' ILE . 6.7 m-85 -127.39 139.58 52.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 111.004 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . 0.481 ' CG ' HD21 ' A' ' 50' ' ' LEU . 9.5 m-20 -120.6 126.09 49.4 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.54 1.15 . . . . 0.0 109.296 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.793 HD21 ' HD2' ' A' ' 45' ' ' PHE . 25.7 tp -91.65 102.15 14.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 109.302 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 22.6 m-20 -102.47 125.74 49.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.47 1.106 . . . . 0.0 109.291 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 59' ' ' PHE . . . . . 0.573 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 28.9 p90 -109.48 128.89 55.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 111.016 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 60' ' ' TYR . . . . . 0.596 ' CG ' HG22 ' A' ' 65' ' ' ILE . 40.1 m-85 -107.39 178.06 4.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.124 . . . . 0.0 110.962 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -82.5 -31.71 29.14 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.449 1.093 . . . . 0.0 109.296 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -137.83 -170.32 2.75 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 63' ' ' GLU . . . . . 0.509 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 1.4 mt-10 -75.28 -33.23 61.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.14 . . . . 0.0 110.312 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 22.3 mttm -65.03 93.41 0.12 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.13 . . . . 0.0 109.329 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . 0.596 HG22 ' CG ' ' A' ' 60' ' ' TYR . 0.4 OUTLIER -92.27 -140.92 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.139 . . . . 0.0 109.306 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . 0.406 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.9 t 78.42 -54.04 0.48 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 1.146 . . . . 0.0 109.953 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 31.6 mmtt -64.72 -168.33 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 0.0 109.294 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -72.42 123.04 89.0 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 110.324 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 167.96 25.9 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.544 1.813 . . . . 0.0 111.02 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . 0.458 ' HB2' ' CE1' ' A' ' 59' ' ' PHE . 0.1 OUTLIER -73.58 -30.9 63.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.132 . . . . 0.0 109.274 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.573 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -177.83 -153.5 11.23 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.48 1.112 . . . . 0.0 111.037 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . 0.42 ' HA ' ' O ' ' A' ' 57' ' ' LEU . 35.2 t -173.48 152.9 2.22 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.475 0.75 . . . . 0.0 110.04 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 73' ' ' ILE . . . . . 0.832 HG22 HD23 ' A' ' 75' ' ' LEU . 11.1 mt -110.18 114.4 46.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.465 1.103 . . . . 0.0 109.275 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 24.8 m-85 -72.97 73.74 1.16 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.547 1.154 . . . . 0.0 110.98 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 75' ' ' LEU . . . . . 0.832 HD23 HG22 ' A' ' 73' ' ' ILE . 9.9 mt -45.73 -31.04 1.81 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 10.0 t0 -49.88 -25.41 3.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.531 1.144 . . . . 0.0 109.335 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . 0.4 ' O ' ' C ' ' A' ' 78' ' ' CYS . 3.1 m -103.97 -31.78 9.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 0.0 110.015 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . 0.777 ' SG ' HD21 ' A' ' 123' ' ' LEU . 53.6 t -41.42 118.01 0.99 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 108.32 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 79' ' ' MET . . . . . 0.417 ' N ' ' O ' ' A' ' 95' ' ' LYS . 2.1 mtp -74.59 -41.73 59.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 111.011 179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 171.25 173.89 38.59 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.528 1.143 . . . . 0.0 111.018 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.711 HG22 ' CD1' ' A' ' 94' ' ' LEU . 46.2 t -106.0 129.85 58.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.488 0.758 . . . . 0.0 109.295 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . 0.658 HG22 ' O ' ' A' ' 93' ' ' GLU . 17.1 m -99.47 172.88 1.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 29.6 mt-30 -114.3 124.93 53.21 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.497 1.123 . . . . 0.0 110.328 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 84' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -108.37 -165.48 1.04 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.522 1.139 . . . . 0.0 109.311 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 37.9 t-20 178.41 -39.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.458 1.099 . . . . 0.0 109.296 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.21 -53.15 22.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 109.339 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 21.1 t -59.11 -69.2 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -140.55 171.92 13.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.128 . . . . 0.0 110.267 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.3 -32.76 74.36 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.482 1.113 . . . . 0.0 110.286 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 90' ' ' PHE . . . . . 0.438 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 10.6 m-85 -126.01 76.34 1.58 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.482 1.114 . . . . 0.0 110.996 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -139.35 131.03 27.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 109.27 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . 0.539 ' CZ ' ' HB3' ' A' ' 104' ' ' LEU . 6.6 p90 -128.98 142.24 50.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 110.968 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 93' ' ' GLU . . . . . 0.658 ' O ' HG22 ' A' ' 82' ' ' VAL . 2.9 tt0 -99.26 142.53 30.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 110.284 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . 0.711 ' CD1' HG22 ' A' ' 81' ' ' VAL . 2.6 mm? -98.85 110.74 23.3 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.505 1.128 . . . . 0.0 109.309 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . 0.417 ' O ' ' N ' ' A' ' 79' ' ' MET . 12.9 mmtt -83.15 110.31 17.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 109.321 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 96' ' ' MET . . . . . 0.403 ' HB2' ' O ' ' A' ' 100' ' ' SER . 0.4 OUTLIER -94.58 175.16 6.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 111.017 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -108.15 -16.15 14.33 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.106 . . . . 0.0 110.262 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 2.2 t0 -88.65 41.28 1.01 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 99' ' ' LYS . . . . . 0.511 ' O ' ' CB ' ' A' ' 100' ' ' SER . 2.7 mmtt 48.55 90.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 109.3 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 100' ' ' SER . . . . . 0.511 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 0.9 OUTLIER 158.35 171.04 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.153 . . . . 0.0 109.984 179.976 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . 0.435 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.3 OUTLIER -165.52 139.47 4.64 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 110.028 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . 0.575 ' CE2' HG12 ' A' ' 73' ' ' ILE . 59.3 m-85 -99.37 143.98 29.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.106 . . . . 0.0 111.048 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 35.8 tp -103.84 94.62 5.52 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 109.293 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . 0.625 HD21 ' CE2' ' A' ' 45' ' ' PHE . 6.1 mp -92.89 155.18 17.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 109.32 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -161.86 138.2 8.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.306 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 106' ' ' ALA . . . . . 0.754 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -110.05 -178.47 3.53 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.31 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 14.4 m-20 -90.27 -35.0 15.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 109.32 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 69.1 m -124.65 152.02 44.17 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.132 . . . . 0.0 109.994 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 109' ' ' GLU . . . . . 0.447 ' O ' ' HB3' ' A' ' 112' ' ' MET . 12.2 pt-20 -46.76 -47.81 20.65 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.126 . . . . 0.0 110.299 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.761 HG13 ' H ' ' A' ' 111' ' ' GLU . 2.0 p -50.92 -66.74 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 109.283 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . 0.761 ' H ' HG13 ' A' ' 110' ' ' VAL . 2.1 mt-10 -46.6 -27.04 1.02 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 110.289 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 112' ' ' MET . . . . . 0.447 ' HB3' ' O ' ' A' ' 109' ' ' GLU . 1.5 ttp -84.64 -32.99 23.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 111.003 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 113' ' ' GLU . . . . . 0.446 ' N ' ' O ' ' A' ' 109' ' ' GLU . 4.7 pt-20 -80.73 -39.68 26.57 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 110.345 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 114' ' ' GLU . . . . . 0.402 ' CB ' ' HE3' ' A' ' 20' ' ' LYS . 3.1 mt-10 -48.33 -54.54 13.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 110.293 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 115' ' ' TRP . . . . . 0.6 ' CZ2' ' HG2' ' A' ' 20' ' ' LYS . 82.1 m95 -61.45 -56.25 22.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.141 . . . . 0.0 108.024 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 116' ' ' ILE . . . . . 0.504 HG12 HG11 ' A' ' 81' ' ' VAL . 23.3 mt -43.53 -29.05 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 109.278 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 117' ' ' THR . . . . . 0.402 ' N ' ' C ' ' A' ' 115' ' ' TRP . 0.9 OUTLIER -89.44 -37.87 14.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.429 1.081 . . . . 0.0 110.379 179.999 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 118' ' ' ILE . . . . . 0.66 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -66.57 -64.56 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.539 1.15 . . . . 0.0 109.302 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.66 ' N ' HG22 ' A' ' 118' ' ' ILE . 69.5 mt -49.0 -53.48 19.76 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 0.0 109.32 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 120' ' ' ASN . . . . . 0.439 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 61.0 m-20 -52.09 -39.78 60.24 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.117 . . . . 0.0 109.304 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . 0.508 ' HD3' HD13 ' A' ' 18' ' ' ILE . 14.1 mttt -58.32 -59.32 5.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 0.0 109.276 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 122' ' ' ILE . . . . . 0.561 HG21 HD12 ' A' ' 75' ' ' LEU . 4.3 mp -61.75 -28.09 43.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 123' ' ' LEU . . . . . 0.777 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -71.87 -48.5 45.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.531 1.144 . . . . 0.0 109.323 -179.974 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 4.9 mt-30 -72.2 -42.82 65.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 110.338 179.927 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 125' ' ' LEU . . . . . 0.595 ' CD2' HD11 ' A' ' 18' ' ' ILE . 0.2 OUTLIER -65.2 -31.34 72.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 109.285 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 126' ' ' ASN . . . . . 0.455 ' ND2' ' O ' ' A' ' 122' ' ' ILE . 3.3 m-20 -59.92 -37.6 79.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.277 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 12.0 t80 -69.23 -47.27 65.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.523 1.139 . . . . 0.0 111.013 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 3.5 mt-10 -71.8 -22.42 61.57 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.545 1.153 . . . . 0.0 110.309 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.557 1.161 . . . . 0.0 109.299 -179.995 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . 0.751 ' N ' ' HH ' ' A' ' 55' ' ' TYR . 3.0 mt . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . 0.695 ' H ' HG22 ' A' ' 18' ' ' ILE . 0.0 OUTLIER 170.93 170.19 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 0.0 110.399 -179.993 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.537 ' CB ' ' O ' ' A' ' 19' ' ' THR . 0.0 OUTLIER 161.39 158.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 109.306 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 3.4 p-80 -142.38 -179.85 6.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.598 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 141.78 153.02 5.83 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.514 1.134 . . . . 0.0 110.965 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 24.3 m95 -77.84 130.17 36.32 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.868 HD11 ' CD1' ' A' ' 115' ' ' TRP . 6.4 mt -122.32 -176.52 3.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 0.0 109.315 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . 0.77 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 16.3 m-85 -124.96 95.3 4.45 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 1.128 . . . . 0.0 110.998 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -82.61 155.41 24.45 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.504 1.127 . . . . 0.0 109.31 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.008 0 O-C-N 124.518 1.136 . . . . 0.0 111.031 -179.984 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 12.4 mttt . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.491 ' HB2' ' CZ ' ' A' ' 25' ' ' TYR . 49.3 ttp180 -57.43 129.66 42.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.54 1.15 . . . . 0.0 110.28 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -136.12 166.05 24.3 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.482 1.114 . . . . 0.0 110.328 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 44' ' ' PHE . . . . . 0.585 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 4.7 t80 -82.76 143.26 30.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.436 1.085 . . . . 0.0 111.004 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 45' ' ' PHE . . . . . 0.58 ' CD1' ' HB2' ' A' ' 24' ' ' LEU . 21.2 m-85 -132.13 114.55 14.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 110.959 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 3.0 t-160 -115.35 122.19 45.12 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.462 1.102 . . . . 0.0 109.598 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 58.5 tp -85.5 129.03 34.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.321 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 48' ' ' ILE . . . . . 0.445 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.2 OUTLIER -134.99 148.99 28.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 179.978 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . 0.527 ' HG3' ' CE1' ' A' ' 55' ' ' TYR . 27.9 tt0 -88.12 136.85 32.78 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.457 1.098 . . . . 0.0 110.321 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.696 HD11 ' ND2' ' A' ' 56' ' ' ASN . 1.6 mm? . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.261 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . 0.543 ' C ' HD23 ' A' ' 50' ' ' LEU . 53.8 m . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.998 -0.371 . . . . 0.0 109.998 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 55' ' ' TYR . . . . . 0.81 ' HB2' HG21 ' A' ' 122' ' ' ILE . 2.3 m-85 -121.88 167.29 13.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.097 . . . . 0.0 110.938 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . 0.696 ' ND2' HD11 ' A' ' 50' ' ' LEU . 9.3 m-20 -154.62 128.57 8.82 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.538 1.149 . . . . 0.0 109.27 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.552 HD22 HD21 ' A' ' 119' ' ' LEU . 12.0 tp -94.02 113.32 25.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 109.246 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 6.5 m-20 -114.48 141.55 47.55 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.313 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 59' ' ' PHE . . . . . 0.504 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 4.2 p90 -123.64 148.98 45.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 111.035 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 60' ' ' TYR . . . . . 0.623 ' CD1' HG22 ' A' ' 65' ' ' ILE . 13.3 m-85 -125.71 171.35 10.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.983 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.1 -22.37 61.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 109.29 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 2.2 p30 -148.52 -179.85 7.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 109.256 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 63' ' ' GLU . . . . . 0.585 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 3.8 mt-10 -67.7 -33.89 75.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.548 1.155 . . . . 0.0 110.259 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 19.7 mttm -63.22 88.46 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.591 1.182 . . . . 0.0 109.318 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . 0.623 HG22 ' CD1' ' A' ' 60' ' ' TYR . 0.4 OUTLIER -82.74 -140.29 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.478 1.111 . . . . 0.0 109.298 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . 0.41 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 4.1 t 79.74 -53.78 0.4 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.983 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 16.8 mttt -66.17 -168.03 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.578 1.174 . . . . 0.0 109.292 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -73.04 124.66 90.93 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 110.338 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 154.31 42.53 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.513 1.796 . . . . 0.0 110.999 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . 0.48 ' HB2' ' CD2' ' A' ' 59' ' ' PHE . 0.0 OUTLIER -59.28 -33.43 71.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 0.0 109.277 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.504 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -177.7 159.15 24.85 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.458 1.099 . . . . 0.0 110.996 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 5.2 p -125.46 151.34 46.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 0.742 . . . . 0.0 110.048 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 73' ' ' ILE . . . . . 0.634 HG22 HD12 ' A' ' 75' ' ' LEU . 4.3 mt -112.48 131.16 64.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.259 -179.952 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 13.5 m-85 -86.9 81.17 8.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 111.049 179.965 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 75' ' ' LEU . . . . . 0.634 HD12 HG22 ' A' ' 73' ' ' ILE . 0.3 OUTLIER -53.94 -20.3 5.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 0.0 109.308 -179.977 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 46.7 t0 -71.37 -19.8 62.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 109.29 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 15.3 m -108.67 -29.48 8.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.145 . . . . 0.0 110.004 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . 0.843 ' SG ' HD21 ' A' ' 123' ' ' LEU . 53.2 t -43.82 130.15 5.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 108.305 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 3.5 mtp -89.56 -34.76 16.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.99 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 165.52 166.46 24.55 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.571 1.169 . . . . 0.0 111.044 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.664 HG22 ' CD1' ' A' ' 94' ' ' LEU . 17.6 t -98.96 136.97 27.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.511 0.771 . . . . 0.0 109.327 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . 0.561 HG22 ' O ' ' A' ' 93' ' ' GLU . 35.0 m -115.0 164.54 11.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.459 1.1 . . . . 0.0 109.317 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 46.5 mt-30 -101.96 128.29 48.44 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.518 1.136 . . . . 0.0 110.34 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 84' ' ' ASN . . . . . 0.55 HD21 HG23 ' A' ' 87' ' ' VAL . 31.2 t30 -127.07 101.42 6.53 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.553 1.158 . . . . 0.0 109.31 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 11.6 t-20 -97.66 19.1 14.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 0.0 109.286 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -85.38 -58.25 2.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.138 . . . . 0.0 109.311 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . 0.55 HG23 HD21 ' A' ' 84' ' ' ASN . 59.9 t -65.62 -82.83 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 109.265 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 6.3 mpt_? -109.31 152.12 25.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.557 1.161 . . . . 0.0 110.332 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 1.3 mmt85 -50.11 -23.81 2.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 110.321 179.951 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 90' ' ' PHE . . . . . 0.598 ' CZ ' ' OE1' ' A' ' 109' ' ' GLU . 12.0 m-85 -135.47 71.11 1.43 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.98 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -126.49 129.9 49.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.288 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . 0.49 ' CD1' ' N ' ' A' ' 92' ' ' PHE . 3.0 p90 -124.57 142.09 51.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.979 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 93' ' ' GLU . . . . . 0.561 ' O ' HG22 ' A' ' 82' ' ' VAL . 1.4 tt0 -99.39 143.73 29.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 0.0 110.296 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . 0.932 HD11 HD13 ' A' ' 119' ' ' LEU . 4.4 mm? -99.51 103.94 15.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.282 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 9.2 mmtt -75.1 103.72 5.39 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.551 1.157 . . . . 0.0 109.287 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 62.6 mmm -94.75 166.39 12.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 110.988 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -96.28 -12.85 23.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.573 1.171 . . . . 0.0 110.258 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -87.35 43.86 1.14 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 0.0 109.298 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 99' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 39.87 65.0 0.78 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.542 1.151 . . . . 0.0 109.298 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 100' ' ' SER . . . . . . . . . . . . . 47.3 m -172.92 166.56 5.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 110.02 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . 0.425 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 1.4 p -163.37 140.96 7.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.53 1.143 . . . . 0.0 110.019 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 19.6 m-85 -105.0 138.39 41.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 111.005 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 103' ' ' LEU . . . . . 0.445 ' CD1' HG21 ' A' ' 87' ' ' VAL . 0.4 OUTLIER -95.17 98.59 10.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.28 -179.937 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . 0.723 HD12 HD21 ' A' ' 94' ' ' LEU . 71.4 mt -98.47 160.04 14.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . 0.77 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -162.91 144.79 10.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 109.31 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 106' ' ' ALA . . . . . 0.894 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -111.27 179.04 4.15 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.131 . . . . 0.0 109.344 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 25.0 t0 -83.51 -39.32 20.61 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 109.273 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 4.5 m -124.51 157.73 34.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 109.984 -179.96 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 109' ' ' GLU . . . . . 0.598 ' OE1' ' CZ ' ' A' ' 90' ' ' PHE . 1.0 OUTLIER -48.27 -47.7 36.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 110.312 -179.981 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.674 HG13 ' H ' ' A' ' 111' ' ' GLU . 0.9 OUTLIER -53.47 -67.37 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 109.321 179.96 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . 0.894 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 1.3 mt-10 -45.46 -25.31 0.41 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.274 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 112' ' ' MET . . . . . 0.47 ' HB2' ' HB3' ' A' ' 106' ' ' ALA . 2.5 ttp -86.37 -34.66 20.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.439 1.087 . . . . 0.0 110.982 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 113' ' ' GLU . . . . . 0.46 ' N ' ' O ' ' A' ' 110' ' ' VAL . 5.7 pt-20 -79.25 -39.12 33.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 110.318 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -50.43 -52.32 38.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.534 1.146 . . . . 0.0 110.306 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 115' ' ' TRP . . . . . 0.868 ' CD1' HD11 ' A' ' 24' ' ' LEU . 59.5 m95 -62.0 -51.09 69.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.521 1.138 . . . . 0.0 108.045 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 116' ' ' ILE . . . . . 0.45 ' O ' ' ND2' ' A' ' 120' ' ' ASN . 12.4 mt -48.05 -24.04 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.459 1.099 . . . . 0.0 109.316 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 117' ' ' THR . . . . . 0.424 ' O ' ' N ' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -89.32 -43.35 11.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 110.411 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 118' ' ' ILE . . . . . 0.655 ' O ' HD12 ' A' ' 122' ' ' ILE . 0.7 OUTLIER -60.71 -62.48 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.139 . . . . 0.0 109.347 179.977 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.932 HD13 HD11 ' A' ' 94' ' ' LEU . 76.7 mt -50.96 -47.58 61.24 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.446 1.091 . . . . 0.0 109.341 179.947 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 120' ' ' ASN . . . . . 0.45 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 67.9 m-20 -63.5 -33.82 76.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.135 . . . . 0.0 109.278 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . 0.597 ' HB3' HD13 ' A' ' 18' ' ' ILE . 0.5 OUTLIER -56.7 -63.31 1.24 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 0.0 109.313 179.987 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 122' ' ' ILE . . . . . 0.81 HG21 ' HB2' ' A' ' 55' ' ' TYR . 5.2 mp -59.56 -36.23 63.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.293 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 123' ' ' LEU . . . . . 0.843 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -62.11 -53.95 48.13 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 179.973 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -67.85 -42.06 81.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 110.245 -179.952 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 125' ' ' LEU . . . . . 0.697 ' CD2' HD11 ' A' ' 18' ' ' ILE . 1.7 mp -65.73 -31.44 72.43 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.477 1.11 . . . . 0.0 109.282 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 126' ' ' ASN . . . . . 0.439 ' N ' ' O ' ' A' ' 122' ' ' ILE . 2.7 m-20 -60.49 -34.46 74.09 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 109.262 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.0 t80 -68.18 -40.43 82.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.145 . . . . 0.0 111.002 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -79.21 -24.77 42.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 110.276 -179.949 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.282 179.967 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . 0.715 HD11 ' CD2' ' A' ' 125' ' ' LEU . 1.1 mt . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . 0.643 ' H ' HG22 ' A' ' 18' ' ' ILE . 0.0 OUTLIER 166.66 170.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.423 1.077 . . . . 0.0 110.441 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.587 ' HG2' ' CH2' ' A' ' 115' ' ' TRP . 6.2 tttm 178.3 149.84 0.22 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.336 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 13.7 p-80 -150.36 154.22 37.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 0.0 109.575 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 151.51 161.07 9.85 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.503 1.127 . . . . 0.0 111.014 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' TRP . . . . . 0.45 ' HB3' ' CD ' ' A' ' 42' ' ' ARG . 72.3 m95 -71.57 124.51 24.84 Favored 'General case' 0 C--N 1.324 -0.514 0 N-CA-C 108.019 -1.104 . . . . 0.0 108.019 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.475 HD22 ' CD1' ' A' ' 115' ' ' TRP . 7.6 tp -129.91 154.85 46.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.314 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . 0.552 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 49.9 m-85 -104.91 119.37 38.86 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.131 . . . . 0.0 110.984 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 2.0 tttm -119.27 140.45 50.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 109.257 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.01 0 O-C-N 124.425 1.078 . . . . 0.0 110.967 -179.977 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 4.5 mmtt . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.552 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 52.1 ttp180 -77.66 122.81 25.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.152 . . . . 0.0 110.268 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 4.2 mtt85 -135.15 160.06 39.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 110.282 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 44' ' ' PHE . . . . . 0.493 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 38.2 t80 -82.92 99.61 9.88 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 111.01 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 45' ' ' PHE . . . . . 0.567 ' CD2' ' HB3' ' A' ' 59' ' ' PHE . 35.9 m-85 -90.61 106.03 18.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.549 1.155 . . . . 0.0 111.01 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 1.8 t-160 -105.82 128.82 53.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.594 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . 0.607 HD23 ' HA ' ' A' ' 19' ' ' THR . 64.7 tp -88.32 129.42 35.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 109.271 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 48' ' ' ILE . . . . . 0.425 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -133.91 144.86 34.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 109.303 -179.984 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . 0.583 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 48.8 tt0 -84.56 134.83 34.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 110.255 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.591 HD23 ' C ' ' A' ' 54' ' ' SER . 1.4 mm? . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.459 1.099 . . . . 0.0 109.276 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . 0.591 ' C ' HD23 ' A' ' 50' ' ' LEU . 33.7 p . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.967 -0.383 . . . . 0.0 109.967 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 55' ' ' TYR . . . . . 0.711 ' HH ' ' N ' ' A' ' 18' ' ' ILE . 2.2 m-85 -119.58 166.22 13.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.12 . . . . 0.0 110.964 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . 0.523 ' ND2' HD11 ' A' ' 50' ' ' LEU . 6.1 m-20 -153.21 130.27 11.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 109.28 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.724 HD23 HD12 ' A' ' 73' ' ' ILE . 19.9 tp -92.36 103.15 15.62 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.284 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 1.4 m-20 -105.34 132.43 51.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.29 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 59' ' ' PHE . . . . . 0.567 ' HB3' ' CD2' ' A' ' 45' ' ' PHE . 8.7 p90 -112.7 142.04 45.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.55 1.156 . . . . 0.0 111.002 -180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 60' ' ' TYR . . . . . 0.488 ' CE2' ' HB ' ' A' ' 65' ' ' ILE . 27.6 m-85 -115.18 175.41 5.52 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.12 . . . . 0.0 110.973 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . 0.43 ' HG2' ' N ' ' A' ' 62' ' ' ASP . 0.0 OUTLIER -73.92 -28.21 61.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.096 . . . . 0.0 109.275 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 62' ' ' ASP . . . . . 0.43 ' N ' ' HG2' ' A' ' 61' ' ' LYS . 0.0 OUTLIER -145.23 -170.66 3.49 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.116 . . . . 0.0 109.31 179.998 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 63' ' ' GLU . . . . . 0.493 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 27.8 mt-10 -73.12 -36.28 66.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 110.287 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 13.5 mttm -65.76 100.05 0.51 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.277 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . 0.491 ' O ' ' CB ' ' A' ' 66' ' ' SER . 0.5 OUTLIER -88.69 -141.94 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.106 . . . . 0.0 109.282 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . 0.491 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.3 t 84.62 -48.91 0.1 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 109.982 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 25.1 mttt -67.83 -163.8 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.273 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.401 ' HA ' ' HD3' ' A' ' 69' ' ' PRO . 0.0 OUTLIER -85.01 131.49 48.62 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 110.245 -179.943 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 69' ' ' PRO . . . . . 0.401 ' HD3' ' HA ' ' A' ' 68' ' ' GLU . 18.4 Cg_endo -74.99 160.78 39.78 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.45 1.763 . . . . 0.0 110.968 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -75.05 -23.79 58.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 109.239 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.407 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . 178.68 -152.23 11.17 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.517 1.136 . . . . 0.0 111.003 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . 0.416 ' HA ' ' O ' ' A' ' 57' ' ' LEU . 24.5 t -177.15 157.01 1.32 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 0.781 . . . . 0.0 110.0 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 73' ' ' ILE . . . . . 0.871 HG22 HD23 ' A' ' 75' ' ' LEU . 11.6 mt -110.43 114.95 48.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.52 1.137 . . . . 0.0 109.288 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -70.11 76.16 0.5 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 110.989 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 75' ' ' LEU . . . . . 0.871 HD23 HG22 ' A' ' 73' ' ' ILE . 7.9 mt -51.05 -24.71 4.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 109.299 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 43.5 t0 -61.2 -21.0 63.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.125 . . . . 0.0 109.283 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 4.0 m -109.24 -28.51 8.97 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 109.993 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . 0.832 ' SG ' HD21 ' A' ' 123' ' ' LEU . 48.6 t -46.35 123.92 5.26 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.509 1.131 . . . . 0.0 108.315 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 2.5 mtp -82.36 -36.0 27.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.554 1.159 . . . . 0.0 111.029 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . 0.455 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 167.1 171.6 33.37 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.519 1.137 . . . . 0.0 110.974 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.845 HG22 HD12 ' A' ' 94' ' ' LEU . 63.0 t -104.74 134.78 45.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.451 0.736 . . . . 0.0 109.282 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . 0.586 HG22 ' O ' ' A' ' 93' ' ' GLU . 16.9 m -106.73 171.91 1.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 109.27 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 28.0 mt-30 -108.49 115.87 30.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 110.261 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 84' ' ' ASN . . . . . 0.405 HD22 HG22 ' A' ' 87' ' ' VAL . 3.8 t30 -119.15 83.67 2.07 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.146 . . . . 0.0 109.306 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 28.8 t-20 -91.59 35.67 0.95 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 26.5 mmtm -100.68 -67.79 0.84 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 0.0 109.242 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . 0.589 HG23 ' H ' ' A' ' 88' ' ' ARG . 20.6 m -54.85 -59.41 2.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.285 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 88' ' ' ARG . . . . . 0.589 ' H ' HG23 ' A' ' 87' ' ' VAL . 3.4 mtt-85 -124.65 154.98 39.92 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.54 1.15 . . . . 0.0 110.322 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 5.4 mpt_? -55.99 -28.13 55.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 110.27 -179.948 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 90' ' ' PHE . . . . . 0.457 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 8.6 m-85 -134.51 70.73 1.44 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.55 1.156 . . . . 0.0 110.953 -179.943 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 91' ' ' ALA . . . . . 0.43 ' HB2' ' HB2' ' A' ' 88' ' ' ARG . . . -125.73 131.5 52.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.318 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . 0.574 ' CD1' ' N ' ' A' ' 92' ' ' PHE . 0.9 OUTLIER -126.8 141.93 51.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 111.046 179.962 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 93' ' ' GLU . . . . . 0.586 ' O ' HG22 ' A' ' 82' ' ' VAL . 4.2 tt0 -99.95 145.22 28.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 110.304 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . 0.845 HD12 HG22 ' A' ' 81' ' ' VAL . 2.5 mm? -101.2 112.81 25.4 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 109.316 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 20.6 mmtt -84.12 113.37 21.0 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.547 1.154 . . . . 0.0 109.268 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 1.7 mtp -99.28 175.05 6.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 110.974 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -105.87 -13.87 15.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 110.313 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -88.63 40.91 0.99 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.327 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 99' ' ' LYS . . . . . 0.504 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.1 OUTLIER 47.29 85.96 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.135 . . . . 0.0 109.291 179.966 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 100' ' ' SER . . . . . 0.504 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 1.7 m 159.29 171.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.97 -179.956 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . 0.455 ' CB ' ' O ' ' A' ' 94' ' ' LEU . 1.5 p -165.11 145.49 7.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.445 1.091 . . . . 0.0 110.007 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . 0.548 ' HB2' HD23 ' A' ' 94' ' ' LEU . 32.2 m-85 -101.14 150.37 23.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 111.044 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -107.36 97.72 7.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.133 . . . . 0.0 109.302 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . 0.718 HD22 HD21 ' A' ' 94' ' ' LEU . 5.0 mp -93.28 157.98 15.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.471 1.107 . . . . 0.0 109.343 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -162.27 147.36 12.6 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 106' ' ' ALA . . . . . 0.727 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -122.17 178.84 4.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.471 1.107 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 22.6 m-20 -88.44 -31.06 18.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.285 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 56.9 m -127.64 159.42 34.75 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 109.98 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 109' ' ' GLU . . . . . 0.444 ' O ' ' N ' ' A' ' 113' ' ' GLU . 8.5 pt-20 -53.95 -44.36 70.65 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.11 . . . . 0.0 110.267 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.694 HG13 ' H ' ' A' ' 111' ' ' GLU . 3.2 p -53.51 -62.74 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . 0.727 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 4.9 mt-10 -53.24 -19.54 3.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 110.327 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 112' ' ' MET . . . . . 0.629 ' O ' HD12 ' A' ' 116' ' ' ILE . 2.8 ttp -90.77 -31.39 16.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.437 1.086 . . . . 0.0 110.963 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 113' ' ' GLU . . . . . 0.444 ' N ' ' O ' ' A' ' 109' ' ' GLU . 8.6 pt-20 -86.21 -37.52 18.57 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.154 . . . . 0.0 110.31 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 2.3 mt-10 -47.0 -69.17 0.14 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.265 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 115' ' ' TRP . . . . . 0.587 ' CH2' ' HG2' ' A' ' 20' ' ' LYS . 95.7 m95 -51.3 -51.98 49.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 108.053 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 116' ' ' ILE . . . . . 0.629 HD12 ' O ' ' A' ' 112' ' ' MET . 11.8 mt -43.65 -33.06 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 109.33 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 117' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -88.11 -39.69 14.37 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 110.44 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 118' ' ' ILE . . . . . 0.571 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -63.73 -59.63 3.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.144 . . . . 0.0 109.271 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.673 HD21 HD22 ' A' ' 57' ' ' LEU . 67.2 mt -54.29 -48.86 70.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 1.101 . . . . 0.0 109.301 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 120' ' ' ASN . . . . . 0.441 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 76.9 m-20 -61.64 -31.29 71.38 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 0.0 109.303 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -61.62 -61.63 2.38 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.489 1.118 . . . . 0.0 109.3 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 122' ' ' ILE . . . . . 0.614 HG21 ' HB2' ' A' ' 55' ' ' TYR . 4.4 mp -60.91 -26.14 37.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 0.0 109.277 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 123' ' ' LEU . . . . . 0.832 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -73.83 -53.13 10.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.315 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -68.39 -38.05 80.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 110.364 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 125' ' ' LEU . . . . . 0.715 ' CD2' HD11 ' A' ' 18' ' ' ILE . 0.6 OUTLIER -69.82 -30.74 68.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 179.971 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 126' ' ' ASN . . . . . 0.433 ' ND2' ' O ' ' A' ' 122' ' ' ILE . 2.4 m-20 -61.92 -32.76 73.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.311 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.5 t80 -68.72 -40.06 80.13 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.463 1.102 . . . . 0.0 110.987 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 4.8 mt-10 -79.83 -26.11 40.58 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 110.311 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 180.0 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . 0.757 HD11 ' CD2' ' A' ' 125' ' ' LEU . 2.4 mt . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . 0.678 ' H ' HG22 ' A' ' 18' ' ' ILE . 0.0 OUTLIER 168.64 171.82 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 110.397 179.984 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.562 ' HG2' ' CH2' ' A' ' 115' ' ' TRP . 0.0 OUTLIER 162.75 158.23 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 0.0 109.302 179.96 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . 0.423 ' N ' ' HG3' ' A' ' 20' ' ' LYS . 10.8 p-80 -139.96 173.02 11.94 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.562 1.164 . . . . 0.0 109.605 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 148.37 164.92 11.71 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.517 1.136 . . . . 0.0 111.014 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 48.0 m95 -96.01 118.99 33.7 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.97 HD11 ' CD1' ' A' ' 115' ' ' TRP . 7.2 mt -111.08 -176.53 2.98 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.52 1.138 . . . . 0.0 109.325 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . 0.759 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 25.5 m-85 -124.66 90.68 3.29 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.418 1.074 . . . . 0.0 110.971 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 4.7 tttm -75.45 156.13 35.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 109.297 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.034 0 O-C-N 124.52 1.137 . . . . 0.0 110.992 -179.982 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.552 ' HB3' ' CE1' ' A' ' 25' ' ' TYR . 0.0 OUTLIER -115.0 153.09 31.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 0.0 110.321 179.969 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -148.49 159.01 44.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 110.323 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 44' ' ' PHE . . . . . 0.598 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 8.7 t80 -83.12 102.79 12.07 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 110.969 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 45' ' ' PHE . . . . . 1.054 ' CD2' HD11 ' A' ' 57' ' ' LEU . 4.4 m-85 -81.8 102.45 10.81 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 111.003 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 46' ' ' HIS . . . . . 0.486 ' ND1' HD12 ' A' ' 65' ' ' ILE . 3.9 t-160 -108.52 122.41 46.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 109.575 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . 0.563 HD21 HD11 ' A' ' 122' ' ' ILE . 63.4 tp -90.03 128.97 36.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.14 . . . . 0.0 109.258 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 48' ' ' ILE . . . . . 0.448 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.3 OUTLIER -134.12 148.45 30.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.533 1.146 . . . . 0.0 109.315 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . 0.57 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 46.8 tt0 -89.18 135.93 33.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.507 1.129 . . . . 0.0 110.316 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.58 HD23 ' C ' ' A' ' 54' ' ' SER . 1.6 mm? . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.305 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . 0.58 ' C ' HD23 ' A' ' 50' ' ' LEU . 33.6 p . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.007 -0.368 . . . . 0.0 110.007 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 55' ' ' TYR . . . . . 0.731 ' HH ' ' N ' ' A' ' 18' ' ' ILE . 2.1 m-85 -121.02 172.03 8.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.45 1.094 . . . . 0.0 111.018 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . 0.764 ' HA ' HD22 ' A' ' 75' ' ' LEU . 26.7 m-20 -166.52 126.75 1.62 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 109.27 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 1.054 HD11 ' CD2' ' A' ' 45' ' ' PHE . 2.0 tm? -91.26 105.11 17.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 1.103 . . . . 0.0 109.336 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 58' ' ' ASN . . . . . 0.412 ' OD1' ' N ' ' A' ' 58' ' ' ASN . 0.7 OUTLIER -100.3 128.49 46.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 109.262 -179.968 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 59' ' ' PHE . . . . . 0.568 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 38.4 p90 -108.36 128.06 54.42 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 110.958 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 60' ' ' TYR . . . . . 0.439 ' CD1' HG22 ' A' ' 65' ' ' ILE . 29.4 m-85 -106.21 162.94 13.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 110.981 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . 0.411 ' HG2' ' N ' ' A' ' 62' ' ' ASP . 0.0 OUTLIER -61.0 -26.45 67.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.265 -179.988 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 62' ' ' ASP . . . . . 0.411 ' N ' ' HG2' ' A' ' 61' ' ' LYS . 6.2 m-20 -145.56 -163.62 1.76 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.259 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 63' ' ' GLU . . . . . 0.781 ' O ' HG23 ' A' ' 65' ' ' ILE . 2.6 mt-10 -77.56 -52.87 8.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 110.311 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 6.0 mtpt -47.58 100.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . 0.781 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.5 OUTLIER -91.39 -142.19 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 109.301 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . 0.452 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 3.0 t 82.21 -51.56 0.22 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.12 . . . . 0.0 109.966 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 12.0 mttm -67.8 -167.13 0.07 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.294 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 33.6 mt-10 -76.82 124.24 87.57 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 110.294 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 140.8 25.68 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.473 1.775 . . . . 0.0 110.981 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . 0.499 ' HB2' ' CE1' ' A' ' 59' ' ' PHE . 0.0 OUTLIER -48.16 -33.03 7.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 109.338 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.568 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -174.46 -169.59 36.69 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.516 1.135 . . . . 0.0 111.018 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 7.2 t -159.27 161.95 36.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 0.753 . . . . 0.0 110.005 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 73' ' ' ILE . . . . . 0.824 HG22 ' CD1' ' A' ' 75' ' ' LEU . 7.0 mt -117.21 116.22 51.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.546 1.154 . . . . 0.0 109.33 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 23.6 m-85 -77.85 80.34 4.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 111.023 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 75' ' ' LEU . . . . . 0.824 ' CD1' HG22 ' A' ' 73' ' ' ILE . 0.1 OUTLIER -51.31 -21.61 2.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.296 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 10.6 t70 -62.47 -25.52 68.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.48 1.112 . . . . 0.0 109.268 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . 0.417 ' O ' ' C ' ' A' ' 78' ' ' CYS . 0.9 OUTLIER -107.24 -33.8 7.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.586 1.178 . . . . 0.0 109.972 -179.985 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . 0.903 ' SG ' HD21 ' A' ' 123' ' ' LEU . 24.5 t -40.23 126.07 2.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 108.279 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -84.06 -37.74 21.71 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 111.028 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . 0.469 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 167.82 171.01 33.3 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.516 1.135 . . . . 0.0 110.964 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.876 HG22 HD13 ' A' ' 94' ' ' LEU . 45.6 t -104.22 124.15 58.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.484 0.755 . . . . 0.0 109.263 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . 0.598 HG22 ' O ' ' A' ' 93' ' ' GLU . 29.7 m -100.14 168.39 1.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.137 . . . . 0.0 109.294 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 23.7 mt-30 -101.64 145.26 29.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 110.339 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 84' ' ' ASN . . . . . 0.476 ' CB ' ' O ' ' A' ' 91' ' ' ALA . 40.6 t30 -122.34 178.13 5.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 109.336 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . 0.421 ' CG ' ' O ' ' A' ' 84' ' ' ASN . 8.6 m120 -174.84 -38.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.312 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 5.1 mmtm -49.16 -54.95 13.99 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 0.0 109.314 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 44.8 t -69.65 -71.84 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.301 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -128.24 155.99 43.67 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.563 1.165 . . . . 0.0 110.256 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -55.96 -57.58 11.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.557 1.161 . . . . 0.0 110.24 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 90' ' ' PHE . . . . . 0.44 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 10.2 m-85 -101.52 81.12 2.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 111.037 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 91' ' ' ALA . . . . . 0.476 ' O ' ' CB ' ' A' ' 84' ' ' ASN . . . -143.84 139.72 29.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.438 1.086 . . . . 0.0 109.321 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . 0.595 ' CD1' ' N ' ' A' ' 92' ' ' PHE . 0.5 OUTLIER -133.18 143.01 48.92 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.508 1.13 . . . . 0.0 111.005 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 93' ' ' GLU . . . . . 0.598 ' O ' HG22 ' A' ' 82' ' ' VAL . 2.0 tt0 -99.96 142.43 31.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 110.337 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . 0.876 HD13 HG22 ' A' ' 81' ' ' VAL . 1.1 mm? -98.42 105.46 17.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 109.282 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 12.0 mmtt -75.94 100.04 4.73 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.526 1.141 . . . . 0.0 109.334 179.941 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 69.9 mmm -88.69 166.43 14.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.113 . . . . 0.0 110.982 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 97' ' ' GLN . . . . . 0.405 ' O ' ' HG3' ' A' ' 97' ' ' GLN . 0.1 OUTLIER -102.29 -16.66 16.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.452 1.095 . . . . 0.0 110.28 -179.986 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 51.8 m-20 -85.96 44.51 1.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 109.308 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 99' ' ' LYS . . . . . 0.505 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.1 OUTLIER 45.1 87.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.294 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 100' ' ' SER . . . . . 0.505 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 0.3 OUTLIER 158.72 170.73 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.538 1.149 . . . . 0.0 110.008 179.954 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . 0.447 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.3 OUTLIER -163.31 134.54 4.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.946 -179.999 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . 0.509 ' CD2' HG12 ' A' ' 73' ' ' ILE . 26.3 m-85 -94.72 141.83 28.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 0.0 111.043 179.959 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 25.6 tp -101.7 96.61 7.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 1.155 . . . . 0.0 109.311 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . 0.642 HD22 ' CZ ' ' A' ' 45' ' ' PHE . 16.3 mt -90.97 153.96 19.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 109.301 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . 0.759 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -163.57 129.64 3.17 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 109.332 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 106' ' ' ALA . . . . . 0.838 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -101.62 175.26 5.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 109.264 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -83.06 -36.24 25.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 0.0 109.319 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -121.75 162.95 19.91 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 0.0 109.991 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 109' ' ' GLU . . . . . 0.417 ' HA ' ' HE2' ' A' ' 112' ' ' MET . 0.0 OUTLIER -55.57 -41.04 72.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 110.272 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.593 HG13 ' H ' ' A' ' 111' ' ' GLU . 0.2 OUTLIER -59.47 -70.03 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 -179.999 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . 0.838 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 2.6 mt-10 -41.65 -28.05 0.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 110.29 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 112' ' ' MET . . . . . 0.44 ' SD ' ' HA ' ' A' ' 90' ' ' PHE . 3.3 ttp -80.18 -40.29 27.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.143 . . . . 0.0 111.013 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 113' ' ' GLU . . . . . 0.512 ' N ' ' O ' ' A' ' 110' ' ' VAL . 11.6 pt-20 -75.81 -37.89 58.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.141 . . . . 0.0 110.314 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 114' ' ' GLU . . . . . 0.414 ' CB ' ' HE2' ' A' ' 20' ' ' LYS . 2.7 mt-10 -49.61 -63.78 1.01 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.436 1.085 . . . . 0.0 110.321 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 115' ' ' TRP . . . . . 0.97 ' CD1' HD11 ' A' ' 24' ' ' LEU . 84.0 m95 -55.66 -51.75 66.17 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 116' ' ' ILE . . . . . 0.473 HD11 ' HB3' ' A' ' 92' ' ' PHE . 20.3 mt -45.48 -25.85 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 117' ' ' THR . . . . . 0.428 ' O ' ' N ' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -90.9 -40.62 11.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 110.344 -179.966 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 118' ' ' ILE . . . . . 0.644 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -62.61 -62.44 1.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.119 . . . . 0.0 109.315 180.0 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.782 ' O ' HD22 ' A' ' 123' ' ' LEU . 78.5 mt -53.27 -38.74 63.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.309 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 120' ' ' ASN . . . . . 0.463 ' HB2' ' O ' ' A' ' 116' ' ' ILE . 33.6 m-20 -70.58 -34.31 72.04 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.459 1.1 . . . . 0.0 109.314 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . 0.558 ' HB3' HD13 ' A' ' 18' ' ' ILE . 0.3 OUTLIER -57.51 -64.36 0.92 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.267 -179.965 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 122' ' ' ILE . . . . . 0.588 HD12 ' O ' ' A' ' 118' ' ' ILE . 4.8 mp -58.08 -26.24 28.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.135 . . . . 0.0 109.307 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 123' ' ' LEU . . . . . 0.903 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.2 OUTLIER -72.74 -56.79 4.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.28 -179.98 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 10.3 mm-40 -65.91 -39.98 91.05 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 110.281 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 125' ' ' LEU . . . . . 0.757 ' CD2' HD11 ' A' ' 18' ' ' ILE . 1.0 OUTLIER -66.54 -30.02 70.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 179.989 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 126' ' ' ASN . . . . . 0.41 ' ND2' ' O ' ' A' ' 122' ' ' ILE . 1.8 m-20 -63.49 -35.21 79.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 3.9 t80 -68.78 -47.32 66.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 110.967 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 7.5 mt-10 -67.93 -24.01 65.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.104 . . . . 0.0 110.31 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 109.3 -179.993 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . 0.709 ' N ' ' HH ' ' A' ' 55' ' ' TYR . 11.5 mt . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . 0.894 ' HA ' HD12 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 170.46 173.33 0.06 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 110.383 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.471 ' N ' ' OG1' ' A' ' 19' ' ' THR . 0.5 OUTLIER -179.29 172.25 1.23 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 109.336 179.985 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 5.5 p-80 -154.04 179.52 8.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.574 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 131.73 168.6 12.16 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.548 1.155 . . . . 0.0 111.041 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' TRP . . . . . 0.483 ' CZ2' ' HG3' ' A' ' 63' ' ' GLU . 77.7 m95 -82.37 151.16 26.77 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.001 -1.111 . . . . 0.0 108.001 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.773 HD11 ' CD1' ' A' ' 115' ' ' TRP . 6.9 mt -144.94 -176.97 5.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.286 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . 0.732 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 11.4 m-85 -128.76 88.34 2.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 110.982 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.508 ' HA ' HD23 ' A' ' 104' ' ' LEU . 0.6 OUTLIER -74.82 155.04 37.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 0.0 109.321 179.97 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.959 0 O-C-N 124.533 1.146 . . . . 0.0 111.001 179.962 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . 0.417 ' O ' ' HA ' ' A' ' 25' ' ' TYR . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 1.2 ttt180 -103.99 139.17 39.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 110.317 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 6.1 mtt-85 -149.53 155.23 40.01 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.555 1.159 . . . . 0.0 110.301 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 44' ' ' PHE . . . . . 0.515 ' CG ' ' HA ' ' A' ' 63' ' ' GLU . 35.0 t80 -75.43 141.88 43.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 111.022 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 45' ' ' PHE . . . . . 0.765 ' HD2' HD21 ' A' ' 57' ' ' LEU . 6.9 m-85 -126.98 117.66 22.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.98 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 46' ' ' HIS . . . . . 0.601 ' ND1' HD12 ' A' ' 65' ' ' ILE . 1.9 t-160 -124.29 115.84 21.68 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 109.616 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . 0.894 HD12 ' HA ' ' A' ' 19' ' ' THR . 1.2 tm? -82.94 130.5 35.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.092 . . . . 0.0 109.247 -179.953 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 48' ' ' ILE . . . . . 0.446 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -131.49 146.38 33.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.277 179.978 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . 0.575 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 47.3 tt0 -83.5 135.79 34.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 110.305 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.609 HD11 ' ND2' ' A' ' 56' ' ' ASN . 1.9 mm? . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . 0.493 ' C ' HD23 ' A' ' 50' ' ' LEU . 73.4 m . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.0 -0.371 . . . . 0.0 110.0 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 55' ' ' TYR . . . . . 0.723 ' CD1' HD11 ' A' ' 47' ' ' LEU . 7.1 m-85 -133.65 158.7 42.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 111.03 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . 0.609 ' ND2' HD11 ' A' ' 50' ' ' LEU . 8.8 m-20 -147.26 129.08 15.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.162 . . . . 0.0 109.258 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.765 HD21 ' HD2' ' A' ' 45' ' ' PHE . 39.7 tp -93.04 109.39 20.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.289 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 1.9 m-20 -111.1 122.69 48.52 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 109.334 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 59' ' ' PHE . . . . . 0.552 ' CE1' ' HB2' ' A' ' 70' ' ' LYS . 30.4 p90 -101.29 141.58 33.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.474 1.109 . . . . 0.0 110.979 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 60' ' ' TYR . . . . . 0.519 ' CZ ' ' HB ' ' A' ' 65' ' ' ILE . 18.8 m-85 -112.21 166.72 11.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 0.0 110.961 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 2.3 ptpt -64.71 -30.11 71.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 109.295 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 62' ' ' ASP . . . . . 0.4 ' HA ' ' CH2' ' A' ' 23' ' ' TRP . 15.2 m-20 -147.69 174.11 12.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 109.283 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 63' ' ' GLU . . . . . 0.778 ' O ' HG23 ' A' ' 65' ' ' ILE . 3.1 mt-10 -49.54 -65.21 0.6 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 110.303 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.413 ' C ' ' O ' ' A' ' 63' ' ' GLU . 0.1 OUTLIER -38.93 101.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.326 179.932 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . 0.778 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.5 OUTLIER -93.49 -142.44 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.577 1.173 . . . . 0.0 109.264 -179.977 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . 0.427 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 1.9 t 81.17 -54.66 0.3 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.979 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 9.4 mmtp -58.31 -168.43 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.106 . . . . 0.0 109.343 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -76.63 130.58 76.19 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.482 1.114 . . . . 0.0 110.299 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 159.06 41.87 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.502 1.79 . . . . 0.0 110.998 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . 0.552 ' HB2' ' CE1' ' A' ' 59' ' ' PHE . 0.1 OUTLIER -77.66 -28.69 51.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.362 179.926 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.46 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -175.84 170.35 43.26 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.445 1.09 . . . . 0.0 111.0 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . 0.404 ' HA ' ' O ' ' A' ' 57' ' ' LEU . 1.0 OUTLIER -138.1 156.63 47.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 0.765 . . . . 0.0 110.008 179.988 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 73' ' ' ILE . . . . . 0.891 HG22 HD23 ' A' ' 75' ' ' LEU . 11.2 mt -113.04 103.77 15.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.47 1.106 . . . . 0.0 109.339 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 12.2 m-85 -63.82 76.92 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 110.985 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 75' ' ' LEU . . . . . 0.891 HD23 HG22 ' A' ' 73' ' ' ILE . 11.7 mt -51.87 -23.11 4.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.128 . . . . 0.0 109.279 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 1.7 p30 -62.09 -23.32 66.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.12 . . . . 0.0 109.334 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -106.76 -35.26 7.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 0.0 110.004 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . 0.696 ' SG ' HD21 ' A' ' 123' ' ' LEU . 36.9 t -42.34 135.41 2.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.439 1.087 . . . . 0.0 108.327 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 1.2 mmt -95.23 -42.1 8.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 111.041 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 178.6 171.08 41.49 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.479 1.112 . . . . 0.0 110.995 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.896 HG22 ' CD1' ' A' ' 94' ' ' LEU . 34.0 t -107.1 133.8 50.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.493 0.761 . . . . 0.0 109.338 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . 0.601 HG22 ' O ' ' A' ' 93' ' ' GLU . 17.4 m -105.06 170.81 1.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.311 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 41.3 mt-30 -108.05 141.69 39.36 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.113 . . . . 0.0 110.335 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 84' ' ' ASN . . . . . 0.591 ' ND2' HG22 ' A' ' 87' ' ' VAL . 57.7 t30 -143.98 110.48 5.54 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.146 . . . . 0.0 109.298 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 56.8 t-20 -111.51 33.15 4.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 109.327 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 25.5 mmtt -99.23 -68.35 0.81 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.124 . . . . 0.0 109.275 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . 0.591 HG22 ' ND2' ' A' ' 84' ' ' ASN . 29.6 m -59.62 -56.08 19.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.117 . . . . 0.0 109.259 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 88' ' ' ARG . . . . . 0.559 ' N ' HG23 ' A' ' 87' ' ' VAL . 0.0 OUTLIER -126.47 161.92 26.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 110.296 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . 0.577 ' O ' ' CD1' ' A' ' 90' ' ' PHE . 0.9 OUTLIER -69.66 -16.41 63.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.456 1.097 . . . . 0.0 110.266 -179.985 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 90' ' ' PHE . . . . . 0.577 ' CD1' ' O ' ' A' ' 89' ' ' ARG . 22.8 m-85 -143.65 60.57 1.38 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.476 1.11 . . . . 0.0 110.982 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -113.61 129.78 56.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 109.304 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . 0.583 ' HB3' HD11 ' A' ' 116' ' ' ILE . 6.6 p90 -124.61 141.46 52.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.546 1.154 . . . . 0.0 110.988 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 93' ' ' GLU . . . . . 0.601 ' O ' HG22 ' A' ' 82' ' ' VAL . 3.7 tt0 -102.65 144.23 31.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 0.0 110.27 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . 0.896 ' CD1' HG22 ' A' ' 81' ' ' VAL . 2.2 mm? -100.75 113.72 26.86 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 109.301 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 14.3 mmtt -85.13 110.32 18.9 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 96' ' ' MET . . . . . 0.541 ' SD ' ' CE2' ' A' ' 102' ' ' TYR . 2.7 mtp -95.85 149.91 21.0 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.442 1.089 . . . . 0.0 110.981 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 5.0 pt20 -62.07 -18.07 59.54 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 110.283 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 98' ' ' ASP . . . . . 0.461 ' O ' ' HB2' ' A' ' 99' ' ' LYS . 0.7 OUTLIER -91.79 27.55 2.04 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 109.313 179.981 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 99' ' ' LYS . . . . . 0.461 ' HB2' ' O ' ' A' ' 98' ' ' ASP . 8.6 mttt 70.38 -55.27 0.62 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 0.0 109.29 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 100' ' ' SER . . . . . 0.438 ' O ' ' O ' ' A' ' 99' ' ' LYS . 13.5 p -40.7 163.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 110.007 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . 0.491 ' CB ' ' O ' ' A' ' 94' ' ' LEU . 1.0 OUTLIER -161.56 152.29 17.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.548 1.155 . . . . 0.0 109.985 180.0 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . 0.567 ' CD2' HG12 ' A' ' 73' ' ' ILE . 25.9 m-85 -107.58 147.47 30.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 110.994 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 103' ' ' LEU . . . . . 0.428 ' HA ' HD23 ' A' ' 103' ' ' LEU . 0.1 OUTLIER -108.53 105.36 14.96 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 179.967 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . 0.72 HD22 ' CZ ' ' A' ' 45' ' ' PHE . 43.9 mt -111.81 164.43 13.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.279 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . 0.732 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -163.11 138.53 6.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 109.28 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 106' ' ' ALA . . . . . 0.887 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -107.35 172.44 6.83 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.506 1.129 . . . . 0.0 109.293 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -78.52 -42.72 28.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 109.279 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 45.1 t -121.28 151.96 39.45 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.117 . . . . 0.0 110.033 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 109' ' ' GLU . . . . . 0.455 ' O ' ' N ' ' A' ' 113' ' ' GLU . 10.5 pt-20 -43.67 -45.88 7.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 110.28 -179.947 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.748 HG13 ' H ' ' A' ' 111' ' ' GLU . 2.1 p -52.7 -65.6 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 109.293 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . 0.887 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 3.0 mt-10 -49.8 -22.37 1.42 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 0.0 110.321 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 112' ' ' MET . . . . . 0.512 ' HB2' ' HB3' ' A' ' 106' ' ' ALA . 3.7 ttp -88.93 -30.63 18.68 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 110.967 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 113' ' ' GLU . . . . . 0.455 ' N ' ' O ' ' A' ' 109' ' ' GLU . 9.9 pt-20 -84.73 -39.61 18.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.09 . . . . 0.0 110.345 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 4.1 mt-10 -46.26 -60.12 2.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.297 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 115' ' ' TRP . . . . . 0.773 ' CD1' HD11 ' A' ' 24' ' ' LEU . 83.4 m95 -58.07 -54.97 40.95 Favored 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 116' ' ' ILE . . . . . 0.583 HD11 ' HB3' ' A' ' 92' ' ' PHE . 13.5 mt -42.52 -35.6 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 117' ' ' THR . . . . . 0.415 ' O ' ' HB2' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -85.57 -39.74 17.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 110.438 -179.996 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 118' ' ' ILE . . . . . 0.616 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.8 OUTLIER -62.57 -60.93 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.309 179.96 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.616 ' N ' HG22 ' A' ' 118' ' ' ILE . 71.5 mt -54.26 -43.72 71.21 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 120' ' ' ASN . . . . . 0.408 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 44.8 m-20 -61.42 -43.69 98.42 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.316 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . 0.415 ' HB2' ' O ' ' A' ' 117' ' ' THR . 6.3 tptt -52.1 -60.66 2.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 122' ' ' ILE . . . . . 0.628 HG21 ' HB2' ' A' ' 55' ' ' TYR . 3.5 mp -59.33 -36.49 64.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 123' ' ' LEU . . . . . 0.696 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -61.23 -56.28 22.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 109.272 -179.997 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 3.6 mt-30 -63.42 -47.68 80.94 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 1.14 . . . . 0.0 110.288 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 125' ' ' LEU . . . . . 0.421 ' O ' ' N ' ' A' ' 128' ' ' GLU . 2.4 mp -58.86 -44.51 91.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 1.155 . . . . 0.0 109.331 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 4.1 m-20 -47.78 -35.91 10.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.326 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.2 t80 -73.04 -30.01 63.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 111.014 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . 0.421 ' N ' ' O ' ' A' ' 125' ' ' LEU . 16.4 mt-10 -83.28 -21.36 33.29 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 110.315 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 179.999 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . 0.826 ' N ' ' HH ' ' A' ' 55' ' ' TYR . 1.2 mt . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.347 -0.612 . . . . 0.0 109.347 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . 0.7 ' HA ' HD23 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 169.0 165.8 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 110.44 -179.999 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.565 ' HG2' ' CH2' ' A' ' 115' ' ' TRP . 9.3 tttm -178.98 150.62 0.48 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 109.252 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 33.8 p-80 -149.06 136.67 20.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.14 . . . . 0.0 109.586 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 174.31 177.42 43.45 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.511 1.132 . . . . 0.0 110.935 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 25.9 m95 -104.49 114.21 28.29 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.005 -1.109 . . . . 0.0 108.005 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.928 HD11 ' CD1' ' A' ' 115' ' ' TRP . 6.1 mt -108.81 177.15 4.86 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.544 1.153 . . . . 0.0 109.269 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . 0.641 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 3.0 m-85 -116.52 92.62 3.93 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 110.989 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 2.8 ttpp -77.37 152.58 34.36 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.492 1.12 . . . . 0.0 109.302 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.002 0 O-C-N 124.442 1.089 . . . . 0.0 111.011 179.988 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.428 ' HA ' ' O ' ' A' ' 24' ' ' LEU . 43.9 ttp180 -89.02 135.01 33.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 110.276 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -145.38 162.78 36.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.452 1.095 . . . . 0.0 110.327 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 44' ' ' PHE . . . . . 0.611 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 12.6 t80 -90.52 102.64 15.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 111.017 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 45' ' ' PHE . . . . . 1.028 ' CD2' HD11 ' A' ' 57' ' ' LEU . 3.8 m-85 -81.92 102.28 10.79 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 110.976 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 46' ' ' HIS . . . . . 0.504 ' ND1' HD12 ' A' ' 65' ' ' ILE . 2.1 t-160 -108.15 114.05 27.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 109.593 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . 0.7 HD23 ' HA ' ' A' ' 19' ' ' THR . 54.4 tp -81.0 134.76 35.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.43 1.082 . . . . 0.0 109.253 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 48' ' ' ILE . . . . . 0.451 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.2 OUTLIER -139.05 148.09 24.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 109.322 179.967 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . 0.585 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 49.3 tt0 -87.94 133.03 34.02 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.134 . . . . 0.0 110.254 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.67 HD23 ' C ' ' A' ' 54' ' ' SER . 1.3 mm? . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 0.0 109.28 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . 0.67 ' C ' HD23 ' A' ' 50' ' ' LEU . 68.9 m . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.014 -0.365 . . . . 0.0 110.014 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 55' ' ' TYR . . . . . 0.826 ' HH ' ' N ' ' A' ' 18' ' ' ILE . 1.7 m-85 -118.72 169.6 9.69 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.496 1.123 . . . . 0.0 111.047 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . 0.704 ' HA ' HD22 ' A' ' 75' ' ' LEU . 25.0 m-20 -164.44 124.4 2.0 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 1.028 HD11 ' CD2' ' A' ' 45' ' ' PHE . 2.5 tm? -91.24 113.45 25.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.29 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 19.1 m-20 -106.16 120.22 41.25 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 59' ' ' PHE . . . . . 0.552 ' CE1' ' HB2' ' A' ' 70' ' ' LYS . 29.9 p90 -92.82 122.28 35.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 111.013 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 60' ' ' TYR . . . . . . . . . . . . . 71.8 m-85 -105.82 164.13 12.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.129 . . . . 0.0 111.012 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 1.8 ttpt -73.25 -34.0 65.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.46 1.1 . . . . 0.0 109.284 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -137.23 178.34 7.16 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.119 . . . . 0.0 109.283 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 63' ' ' GLU . . . . . 0.842 ' O ' HG23 ' A' ' 65' ' ' ILE . 2.7 mt-10 -63.61 -63.54 1.15 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 110.272 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.419 ' C ' ' O ' ' A' ' 63' ' ' GLU . 17.9 mttm -38.99 98.77 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 109.299 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . 0.842 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.5 OUTLIER -92.7 -140.58 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.307 -179.985 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . 0.469 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.9 t 82.83 -51.02 0.17 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 1.127 . . . . 0.0 109.997 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 21.9 mttt -64.65 -165.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 11.0 mt-10 -83.48 128.81 62.62 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.554 1.159 . . . . 0.0 110.317 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 164.88 32.37 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.504 1.791 . . . . 0.0 110.967 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . 0.552 ' HB2' ' CE1' ' A' ' 59' ' ' PHE . 2.8 mmpt? -71.77 -16.74 62.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.335 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.545 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . 176.45 -145.02 7.25 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.453 1.096 . . . . 0.0 111.051 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 29.1 t 176.89 151.85 0.18 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.563 0.802 . . . . 0.0 109.997 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 73' ' ' ILE . . . . . 0.814 HG22 ' CD1' ' A' ' 75' ' ' LEU . 7.4 mt -108.98 113.15 43.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 74' ' ' PHE . . . . . 0.531 ' CD1' ' N ' ' A' ' 74' ' ' PHE . 2.3 m-30 -76.35 80.56 3.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 110.957 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 75' ' ' LEU . . . . . 0.814 ' CD1' HG22 ' A' ' 73' ' ' ILE . 0.2 OUTLIER -51.58 -22.32 3.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 109.286 179.994 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 50.1 t0 -66.68 -16.28 64.1 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 109.283 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -114.51 -34.44 5.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 110.027 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . 0.636 ' HB3' HD11 ' A' ' 123' ' ' LEU . 3.8 t -43.73 137.75 2.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 108.274 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 3.2 mtp -94.72 -37.19 11.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 111.021 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . 0.423 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 168.26 172.14 34.89 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.516 1.135 . . . . 0.0 110.952 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.871 HG22 ' CD1' ' A' ' 94' ' ' LEU . 18.5 t -104.03 130.45 54.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.471 0.748 . . . . 0.0 109.284 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . 0.625 HG22 ' O ' ' A' ' 93' ' ' GLU . 25.0 m -104.88 168.68 2.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.291 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 59.7 mt-30 -104.62 141.92 35.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.319 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 84' ' ' ASN . . . . . 0.414 ' O ' ' O ' ' A' ' 91' ' ' ALA . 0.8 OUTLIER -161.2 78.35 0.58 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.14 . . . . 0.0 109.317 179.976 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 1.9 m-20 -92.14 27.94 2.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.279 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 12.2 mmmt -102.26 -47.35 4.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.122 . . . . 0.0 109.3 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . 0.575 HG23 ' N ' ' A' ' 88' ' ' ARG . 26.8 m -60.0 -57.81 10.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.138 . . . . 0.0 109.323 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 88' ' ' ARG . . . . . 0.575 ' N ' HG23 ' A' ' 87' ' ' VAL . 20.6 ttm-85 -142.29 144.27 33.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 110.302 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . 0.411 ' HB3' ' CD2' ' A' ' 90' ' ' PHE . 18.5 mtt-85 -45.31 107.81 0.11 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.549 1.156 . . . . 0.0 110.31 179.95 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 90' ' ' PHE . . . . . 0.449 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 12.6 m-85 68.23 68.63 0.32 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.544 1.152 . . . . 0.0 111.018 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 91' ' ' ALA . . . . . 0.414 ' O ' ' O ' ' A' ' 84' ' ' ASN . . . -125.16 130.51 52.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.332 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . 0.758 ' HB3' HD11 ' A' ' 116' ' ' ILE . 0.5 OUTLIER -124.11 141.59 51.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 111.003 179.998 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 93' ' ' GLU . . . . . 0.625 ' O ' HG22 ' A' ' 82' ' ' VAL . 8.5 tt0 -99.73 145.09 28.05 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 110.278 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . 0.871 ' CD1' HG22 ' A' ' 81' ' ' VAL . 1.0 OUTLIER -103.72 112.46 25.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.148 . . . . 0.0 109.282 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 7.7 mmtt -82.74 129.02 34.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.556 1.16 . . . . 0.0 109.317 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 96' ' ' MET . . . . . 0.506 ' SD ' ' CE2' ' A' ' 102' ' ' TYR . 3.1 mtp -112.58 177.47 4.62 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.562 1.164 . . . . 0.0 111.001 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -111.43 -12.92 13.95 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.296 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 8.3 m-20 -91.8 28.28 1.84 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.135 . . . . 0.0 109.28 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 99' ' ' LYS . . . . . 0.521 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.5 OUTLIER 60.25 89.12 0.07 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.104 . . . . 0.0 109.299 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 100' ' ' SER . . . . . 0.521 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 0.9 OUTLIER 157.72 168.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 109.977 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . 0.47 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.3 OUTLIER -164.96 149.43 9.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 109.985 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . 0.565 ' CD2' HG12 ' A' ' 73' ' ' ILE . 24.5 m-85 -108.24 143.09 37.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 111.01 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -103.16 105.0 15.2 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.117 . . . . 0.0 109.306 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . 0.672 HD22 ' CZ ' ' A' ' 45' ' ' PHE . 36.8 mt -99.9 160.2 14.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 109.321 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . 0.641 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -163.61 136.06 5.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 1.097 . . . . 0.0 109.286 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 106' ' ' ALA . . . . . 0.784 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -108.96 172.68 6.7 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 109.281 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 10.6 t70 -79.47 -33.85 41.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.331 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 3.5 m -127.94 158.87 36.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 110.024 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 109' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -51.06 -40.29 57.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 110.276 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.609 HG13 ' H ' ' A' ' 111' ' ' GLU . 7.7 p -59.12 -59.97 3.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.352 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . 0.784 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 11.6 mt-10 -56.09 -16.81 5.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 0.0 110.325 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 112' ' ' MET . . . . . 0.499 ' O ' HD12 ' A' ' 116' ' ' ILE . 3.2 ttp -90.57 -33.42 15.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.151 . . . . 0.0 111.011 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 113' ' ' GLU . . . . . . . . . . . . . 10.2 pt-20 -84.28 -35.4 23.38 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 0.0 110.259 -179.945 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -51.28 -64.79 0.7 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.547 1.154 . . . . 0.0 110.336 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 115' ' ' TRP . . . . . 0.928 ' CD1' HD11 ' A' ' 24' ' ' LEU . 93.2 m95 -55.66 -51.93 65.56 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.554 1.159 . . . . 0.0 108.029 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 116' ' ' ILE . . . . . 0.758 HD11 ' HB3' ' A' ' 92' ' ' PHE . 22.7 mt -45.5 -27.09 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.128 . . . . 0.0 109.31 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 117' ' ' THR . . . . . 0.416 ' N ' ' C ' ' A' ' 115' ' ' TRP . 0.9 OUTLIER -90.76 -40.73 11.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.107 . . . . 0.0 110.363 -179.964 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 118' ' ' ILE . . . . . 0.657 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.6 OUTLIER -61.6 -63.38 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.317 179.991 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.657 ' N ' HG22 ' A' ' 118' ' ' ILE . 78.7 mt -50.59 -46.57 57.98 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.535 1.147 . . . . 0.0 109.3 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 120' ' ' ASN . . . . . 0.499 ' OD1' HG23 ' A' ' 81' ' ' VAL . 23.5 m-20 -63.19 -36.22 82.9 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.125 . . . . 0.0 109.308 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . 0.408 ' HB2' ' O ' ' A' ' 118' ' ' ILE . 0.2 OUTLIER -55.5 -67.51 0.28 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.404 1.065 . . . . 0.0 109.325 179.973 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 122' ' ' ILE . . . . . 0.543 HG12 ' CD2' ' A' ' 55' ' ' TYR . 3.4 mp -54.49 -22.71 9.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 109.329 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 123' ' ' LEU . . . . . 0.636 HD11 ' HB3' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -76.57 -53.31 8.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 109.288 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 9.3 mt-30 -67.23 -40.31 86.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.547 1.154 . . . . 0.0 110.301 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 125' ' ' LEU . . . . . 0.82 ' CD2' HD11 ' A' ' 18' ' ' ILE . 0.2 OUTLIER -64.55 -33.6 76.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 109.306 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -61.89 -32.61 73.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.557 1.16 . . . . 0.0 109.296 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 6.3 t80 -68.6 -47.94 65.42 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.463 1.102 . . . . 0.0 111.014 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 5.6 mt-10 -68.39 -25.21 64.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 110.319 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 109.283 -179.984 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . 0.582 HG22 HG13 ' A' ' 118' ' ' ILE . 40.6 mt . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 18.1 p -148.89 163.49 37.3 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 110.416 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.522 ' HE3' ' CE2' ' A' ' 115' ' ' TRP . 16.5 tttp -173.15 158.81 3.75 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.5 1.125 . . . . 0.0 109.29 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 41.2 p-80 -152.37 143.93 23.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.438 1.086 . . . . 0.0 109.604 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 171.84 160.68 20.94 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.54 1.15 . . . . 0.0 110.985 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 44.4 m95 -83.68 112.24 19.87 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 108.033 -1.099 . . . . 0.0 108.033 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.733 HD11 ' CD1' ' A' ' 115' ' ' TRP . 9.1 mt -104.61 -176.59 3.12 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.113 . . . . 0.0 109.306 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . 0.533 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 6.6 m-85 -128.25 91.69 3.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 110.981 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -76.31 155.79 33.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.273 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.993 0 O-C-N 124.495 1.122 . . . . 0.0 111.017 179.982 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 34.4 ttp180 -109.39 122.19 46.83 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 110.294 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 2.9 mtm-85 -130.35 162.25 29.49 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.547 1.154 . . . . 0.0 110.304 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 44' ' ' PHE . . . . . 0.548 ' CE1' ' HG2' ' A' ' 63' ' ' GLU . 44.2 t80 -87.64 106.01 17.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 0.0 110.99 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 45' ' ' PHE . . . . . 0.495 ' HE2' HD11 ' A' ' 73' ' ' ILE . 11.1 m-85 -93.86 111.93 23.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 1.153 . . . . 0.0 111.023 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 46' ' ' HIS . . . . . 0.652 ' O ' HD12 ' A' ' 57' ' ' LEU . 2.0 t-80 -106.34 143.29 34.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.55 1.157 . . . . 0.0 109.585 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . 0.441 ' N ' ' CD2' ' A' ' 46' ' ' HIS . 20.6 tp -102.64 133.77 47.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 109.289 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 48' ' ' ILE . . . . . 0.439 HG21 ' ND2' ' A' ' 58' ' ' ASN . 0.0 OUTLIER -141.3 143.27 28.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.268 -179.969 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . 0.51 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 11.4 tt0 -94.58 124.45 38.62 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.108 . . . . 0.0 110.279 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.556 HD22 ' H ' ' A' ' 50' ' ' LEU . 1.4 mm? . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 109.292 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.454 -0.253 0 N-CA-C 109.979 -0.378 . . . . 0.0 109.979 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 55' ' ' TYR . . . . . 0.743 ' HB2' HG21 ' A' ' 122' ' ' ILE . 1.9 m-85 -129.75 156.89 43.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.438 1.086 . . . . 0.0 111.024 -179.951 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 22.8 m-20 -143.75 125.21 14.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 109.292 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.829 HD22 HD21 ' A' ' 119' ' ' LEU . 40.7 tp -92.14 103.47 15.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 109.329 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 58' ' ' ASN . . . . . 0.439 ' ND2' HG21 ' A' ' 48' ' ' ILE . 32.5 p30 -95.03 149.17 21.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.105 . . . . 0.0 109.317 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 59' ' ' PHE . . . . . 0.494 ' CD2' ' HB2' ' A' ' 70' ' ' LYS . 6.8 p90 -126.8 132.89 50.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 110.972 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 60' ' ' TYR . . . . . 0.549 ' CD1' HG22 ' A' ' 65' ' ' ILE . 77.2 m-85 -114.69 171.72 7.47 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 110.977 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 4.3 pttt -71.14 -22.06 62.11 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.56 1.163 . . . . 0.0 109.285 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 82.3 m-20 -150.02 -176.22 5.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 63' ' ' GLU . . . . . 0.862 ' O ' HG23 ' A' ' 65' ' ' ILE . 6.7 mt-10 -61.58 -58.25 8.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.451 1.095 . . . . 0.0 110.28 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.421 ' C ' ' O ' ' A' ' 63' ' ' GLU . 4.2 mtpt -38.85 108.23 0.08 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.462 1.101 . . . . 0.0 109.311 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . 0.862 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.6 OUTLIER -103.98 -143.37 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 109.264 -179.961 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . 0.426 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 4.0 t 79.44 -53.98 0.42 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 110.017 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 47.8 mmtt -61.5 -168.25 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.48 1.112 . . . . 0.0 109.343 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -82.77 122.23 78.16 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 110.326 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -178.78 4.4 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.527 1.804 . . . . 0.0 111.01 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . 0.494 ' HB2' ' CD2' ' A' ' 59' ' ' PHE . 1.2 mmtt -84.2 -22.92 30.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 109.318 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.46 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . 178.92 -144.65 6.35 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.563 1.164 . . . . 0.0 111.036 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 30.0 t 179.9 158.94 0.75 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 0.752 . . . . 0.0 109.997 -179.942 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 73' ' ' ILE . . . . . 0.845 HG22 HD23 ' A' ' 75' ' ' LEU . 3.7 mt -105.47 123.06 59.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 109.277 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 4.0 m-30 -79.46 83.59 5.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 110.994 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 75' ' ' LEU . . . . . 0.845 HD23 HG22 ' A' ' 73' ' ' ILE . 20.4 mt -62.44 -16.3 54.42 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.266 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 3.9 p-10 -69.57 -24.9 63.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.276 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 66.9 m -110.95 -26.89 9.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 110.048 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . 0.681 ' SG ' HD21 ' A' ' 123' ' ' LEU . 22.1 t -42.63 125.02 3.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 108.325 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 79' ' ' MET . . . . . 0.429 ' N ' ' O ' ' A' ' 95' ' ' LYS . 0.1 OUTLIER -77.84 -41.97 35.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 0.0 110.984 -179.967 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . 0.423 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 169.48 178.44 40.7 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.457 1.098 . . . . 0.0 111.005 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.662 HG22 ' CD1' ' A' ' 94' ' ' LEU . 3.4 t -105.54 134.98 45.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.547 0.792 . . . . 0.0 109.316 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . 0.508 HG22 ' O ' ' A' ' 93' ' ' GLU . 29.1 m -117.87 162.05 16.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.319 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 1.3 mt-30 -110.69 130.56 55.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 110.293 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 84' ' ' ASN . . . . . 0.583 ' O ' ' CB ' ' A' ' 85' ' ' ASN . 7.2 m-20 -96.7 -86.83 0.32 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 109.32 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . 0.583 ' CB ' ' O ' ' A' ' 84' ' ' ASN . 0.4 OUTLIER 88.79 -25.71 0.08 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.55 1.156 . . . . 0.0 109.306 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 7.6 mmmt -67.03 -63.7 1.0 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.489 1.118 . . . . 0.0 109.263 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 56.8 t -44.99 -77.44 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.346 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 6.9 ptm180 -136.6 -176.34 4.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . 0.446 ' HB3' ' CD2' ' A' ' 90' ' ' PHE . 0.2 OUTLIER -77.48 132.08 38.26 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 110.309 179.984 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 90' ' ' PHE . . . . . 0.451 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 13.6 m-85 58.95 80.9 0.17 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 111.002 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -147.59 129.98 15.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 109.322 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . 0.743 ' HB3' HD11 ' A' ' 116' ' ' ILE . 7.5 p90 -130.51 140.74 50.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.127 . . . . 0.0 110.984 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 93' ' ' GLU . . . . . 0.508 ' O ' HG22 ' A' ' 82' ' ' VAL . 1.6 tt0 -99.15 142.58 30.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 110.301 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . 0.719 HD11 ' CD1' ' A' ' 119' ' ' LEU . 3.1 mm? -102.23 98.06 8.26 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.544 1.152 . . . . 0.0 109.257 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . 0.429 ' O ' ' N ' ' A' ' 79' ' ' MET . 8.3 mmtt -66.95 127.96 34.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.288 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 78.6 mmm -110.17 175.41 5.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 111.045 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -112.25 -16.33 13.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.103 . . . . 0.0 110.335 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -91.63 24.86 2.9 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 1.142 . . . . 0.0 109.264 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 99' ' ' LYS . . . . . 0.495 ' O ' ' CB ' ' A' ' 100' ' ' SER . 2.9 mttt 65.24 92.13 0.07 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.307 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 100' ' ' SER . . . . . 0.495 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 0.4 OUTLIER 159.44 165.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 110.01 179.979 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . 0.414 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 1.4 p -163.27 135.87 5.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 109.952 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . 0.56 ' CD2' HG12 ' A' ' 73' ' ' ILE . 26.2 m-85 -100.25 119.49 38.46 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.446 1.091 . . . . 0.0 110.996 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 34.2 tp -84.58 94.64 8.64 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.495 1.122 . . . . 0.0 109.28 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . 0.544 ' HB2' ' CE2' ' A' ' 92' ' ' PHE . 80.7 mt -92.1 158.2 16.33 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.103 . . . . 0.0 109.295 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . 0.533 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -162.62 130.23 3.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.425 1.078 . . . . 0.0 109.312 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 106' ' ' ALA . . . . . 0.819 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -100.11 167.87 10.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -77.54 -28.3 51.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 19.1 m -133.46 154.2 50.99 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 109.969 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 109' ' ' GLU . . . . . 0.428 ' O ' ' HB3' ' A' ' 112' ' ' MET . 4.4 pt-20 -47.01 -44.8 20.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 110.344 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.657 HG13 ' H ' ' A' ' 111' ' ' GLU . 3.7 p -54.87 -61.55 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 109.285 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . 0.819 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 4.2 mt-10 -54.69 -18.27 4.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.312 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 112' ' ' MET . . . . . 0.451 ' SD ' ' HA ' ' A' ' 90' ' ' PHE . 1.9 ttp -90.51 -32.9 16.15 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.124 . . . . 0.0 110.979 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 113' ' ' GLU . . . . . 0.404 ' HG2' ' O ' ' A' ' 110' ' ' VAL . 9.6 pt-20 -85.15 -35.3 21.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 110.284 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 114' ' ' GLU . . . . . 0.409 ' HG3' ' O ' ' A' ' 110' ' ' VAL . 1.7 mt-10 -50.85 -57.16 9.14 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.117 . . . . 0.0 110.274 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 115' ' ' TRP . . . . . 0.733 ' CD1' HD11 ' A' ' 24' ' ' LEU . 90.0 m95 -62.76 -55.21 28.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 107.97 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 116' ' ' ILE . . . . . 0.743 HD11 ' HB3' ' A' ' 92' ' ' PHE . 31.2 mt -43.53 -28.55 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 0.0 109.327 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 117' ' ' THR . . . . . 0.609 ' O ' ' HB2' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -85.14 -40.21 17.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.389 179.98 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 118' ' ' ILE . . . . . 0.582 HG13 HG22 ' A' ' 18' ' ' ILE . 0.8 OUTLIER -70.37 -52.37 30.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.107 . . . . 0.0 109.324 179.953 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.829 HD21 HD22 ' A' ' 57' ' ' LEU . 24.6 mt -55.85 -59.42 4.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.555 1.16 . . . . 0.0 109.328 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 120' ' ' ASN . . . . . 0.636 ' OD1' ' C ' ' A' ' 120' ' ' ASN . 19.1 p30 -59.94 -12.79 8.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.441 1.088 . . . . 0.0 109.295 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . 0.609 ' HB2' ' O ' ' A' ' 117' ' ' THR . 1.4 tptt -72.02 -70.31 0.34 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.551 1.157 . . . . 0.0 109.286 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 122' ' ' ILE . . . . . 0.743 HG21 ' HB2' ' A' ' 55' ' ' TYR . 4.7 mp -55.44 -31.1 27.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.539 1.149 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 123' ' ' LEU . . . . . 0.681 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -63.22 -34.51 77.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.463 1.102 . . . . 0.0 109.283 -179.999 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -87.34 -30.18 21.0 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 110.321 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 125' ' ' LEU . . . . . 0.443 HD11 HD11 ' A' ' 18' ' ' ILE . 6.4 mt -79.77 -23.62 42.05 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 0.0 109.285 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 126' ' ' ASN . . . . . 0.455 ' N ' ' O ' ' A' ' 122' ' ' ILE . 2.8 m-20 -68.83 -27.2 65.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 109.363 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -73.74 -44.23 56.85 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 110.961 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -78.3 -23.1 47.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.457 1.098 . . . . 0.0 110.269 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 0.0 109.324 179.992 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . 0.698 HD11 ' CD2' ' A' ' 125' ' ' LEU . 7.0 mt . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.311 -0.625 . . . . 0.0 109.311 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . 0.975 ' HA ' HD12 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 169.68 172.81 0.05 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 110.442 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.464 ' N ' ' OG1' ' A' ' 19' ' ' THR . 0.3 OUTLIER -177.79 168.53 2.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 28.6 p-80 -154.75 136.78 14.65 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.463 1.102 . . . . 0.0 109.608 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 174.9 160.06 22.23 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.472 1.107 . . . . 0.0 111.017 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' TRP . . . . . 0.502 ' CZ2' ' HG3' ' A' ' 63' ' ' GLU . 58.4 m95 -78.81 104.88 9.74 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 107.999 -1.111 . . . . 0.0 107.999 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.766 HD22 ' CD1' ' A' ' 115' ' ' TRP . 4.6 tp -107.19 160.82 15.3 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.535 1.147 . . . . 0.0 109.28 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . 0.47 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 57.3 m-85 -113.31 131.42 55.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 110.987 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 5.1 ttpt -111.93 149.17 32.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.321 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.976 0 O-C-N 124.503 1.127 . . . . 0.0 111.046 -179.987 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.259 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.47 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 6.1 ttp180 -113.99 137.36 51.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 0.0 110.315 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.95 166.36 29.85 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.328 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 44' ' ' PHE . . . . . 0.534 ' CE1' ' HG2' ' A' ' 63' ' ' GLU . 38.6 t80 -89.49 96.37 10.68 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.135 . . . . 0.0 111.015 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 45' ' ' PHE . . . . . 1.125 ' CD2' HD11 ' A' ' 57' ' ' LEU . 3.5 m-85 -70.71 95.49 1.12 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 111.026 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 46' ' ' HIS . . . . . 0.49 ' CE1' HD12 ' A' ' 65' ' ' ILE . 3.7 t-160 -107.18 111.0 23.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 109.543 -179.95 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . 0.975 HD12 ' HA ' ' A' ' 19' ' ' THR . 1.2 tm? -84.44 143.61 29.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.281 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 48' ' ' ILE . . . . . 0.657 ' H ' HD22 ' A' ' 47' ' ' LEU . 0.1 OUTLIER -146.2 147.19 18.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.496 1.122 . . . . 0.0 109.354 179.978 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . 0.586 ' HG3' ' CE1' ' A' ' 55' ' ' TYR . 35.3 tt0 -89.39 112.97 24.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.46 1.1 . . . . 0.0 110.335 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.509 HD21 ' ND2' ' A' ' 56' ' ' ASN . 1.4 mt . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.503 1.127 . . . . 0.0 109.334 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . 0.448 ' C ' HD12 ' A' ' 50' ' ' LEU . 3.5 m . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.0 -0.37 . . . . 0.0 110.0 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 55' ' ' TYR . . . . . 0.607 ' HB2' HG21 ' A' ' 122' ' ' ILE . 32.4 m-85 -129.5 158.45 39.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 110.998 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . 0.509 ' ND2' HD21 ' A' ' 50' ' ' LEU . 7.9 m-20 -148.29 124.98 11.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 109.34 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 1.125 HD11 ' CD2' ' A' ' 45' ' ' PHE . 0.7 OUTLIER -91.76 102.84 15.45 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.456 1.098 . . . . 0.0 109.331 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 28.9 p30 -95.03 151.15 19.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 109.275 -179.954 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 59' ' ' PHE . . . . . . . . . . . . . 2.8 p90 -129.03 124.34 34.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.154 . . . . 0.0 110.969 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 60' ' ' TYR . . . . . 0.859 ' CD1' HG22 ' A' ' 65' ' ' ILE . 96.1 m-85 -106.01 144.48 32.67 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.14 . . . . 0.0 111.036 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 1.3 tttm -45.64 -26.95 0.69 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -140.56 -162.49 1.36 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.494 1.121 . . . . 0.0 109.282 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 63' ' ' GLU . . . . . 0.627 ' O ' HG23 ' A' ' 65' ' ' ILE . 7.2 mt-10 -84.33 -33.93 23.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.108 . . . . 0.0 110.311 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 5.5 mtpt -60.47 100.69 0.11 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.507 1.129 . . . . 0.0 109.302 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . 0.859 HG22 ' CD1' ' A' ' 60' ' ' TYR . 0.5 OUTLIER -94.32 -143.45 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.549 1.156 . . . . 0.0 109.312 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . 0.415 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 1.6 t 79.3 -54.51 0.43 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.469 1.106 . . . . 0.0 110.015 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 14.2 mttt -63.9 -166.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 109.282 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 27.2 mt-10 -79.86 123.48 83.74 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 110.341 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 171.08 19.04 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.52 1.8 . . . . 0.0 110.977 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 1.1 mmtt -78.5 -31.15 47.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 109.287 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -175.49 -149.71 7.52 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.506 1.128 . . . . 0.0 110.996 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 32.9 t 177.34 147.02 0.12 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.55 0.794 . . . . 0.0 110.036 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 73' ' ' ILE . . . . . 0.866 HG22 HD23 ' A' ' 75' ' ' LEU . 8.4 mt -91.85 128.22 43.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -84.36 77.05 10.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.562 1.164 . . . . 0.0 110.947 -179.951 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 75' ' ' LEU . . . . . 0.866 HD23 HG22 ' A' ' 73' ' ' ILE . 2.3 mt -51.51 -21.91 2.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -64.14 -24.2 67.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.432 1.083 . . . . 0.0 109.275 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . 0.447 ' O ' ' C ' ' A' ' 78' ' ' CYS . 11.5 m -110.21 -29.27 8.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 109.976 -179.958 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . 0.662 ' SG ' HD21 ' A' ' 123' ' ' LEU . 48.9 t -38.9 128.79 1.59 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.435 1.084 . . . . 0.0 108.312 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 20.8 mmm -83.26 -37.67 23.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 111.013 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 159.41 161.37 11.16 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.547 1.155 . . . . 0.0 110.972 179.931 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.933 HG22 ' CD1' ' A' ' 94' ' ' LEU . 35.8 t -95.68 133.2 37.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.462 0.742 . . . . 0.0 109.299 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . 0.499 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 35.0 m -107.56 168.57 3.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.465 1.103 . . . . 0.0 109.328 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 35.7 mt-30 -105.99 121.35 43.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 1.09 . . . . 0.0 110.295 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 84' ' ' ASN . . . . . 0.558 HD22 HD21 ' A' ' 103' ' ' LEU . 1.3 m-20 -106.08 170.58 7.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 109.344 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 4.5 p30 -151.48 -45.87 0.11 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 109.308 -179.938 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -45.42 -64.03 0.81 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.521 1.138 . . . . 0.0 109.3 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . 0.632 HG21 HD11 ' A' ' 103' ' ' LEU . 20.6 t -43.9 -68.2 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 2.8 mtt-85 -148.06 173.64 12.72 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 0.0 110.319 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 3.4 mmt180 -60.11 -51.63 68.8 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 110.33 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 90' ' ' PHE . . . . . 0.454 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 16.0 m-85 -112.35 77.2 1.03 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.441 1.088 . . . . 0.0 111.025 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -136.49 135.18 38.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.278 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . 0.623 ' CD1' ' N ' ' A' ' 92' ' ' PHE . 0.3 OUTLIER -132.38 144.09 50.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.135 . . . . 0.0 111.032 179.951 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 93' ' ' GLU . . . . . 0.499 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 4.0 tt0 -99.13 144.97 27.67 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.448 1.093 . . . . 0.0 110.289 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . 0.933 ' CD1' HG22 ' A' ' 81' ' ' VAL . 2.2 mm? -103.62 100.45 10.29 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.537 1.148 . . . . 0.0 109.344 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . 0.424 ' HE3' HG11 ' A' ' 82' ' ' VAL . 9.3 mmtt -68.61 90.34 0.39 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.163 . . . . 0.0 109.285 -179.951 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 96' ' ' MET . . . . . 0.57 ' HG3' ' CE2' ' A' ' 102' ' ' TYR . 68.3 mmm -90.17 142.7 27.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 111.002 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -98.7 -26.33 14.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 110.306 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 2.6 p-10 -62.83 -21.55 66.01 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.545 1.153 . . . . 0.0 109.261 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 99' ' ' LYS . . . . . . . . . . . . . 5.9 mtmm -156.04 -110.38 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 109.308 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 100' ' ' SER . . . . . 0.413 ' O ' ' O ' ' A' ' 96' ' ' MET . 28.7 t -111.19 -111.16 0.33 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.546 1.154 . . . . 0.0 109.977 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . 0.428 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 5.8 p -158.38 152.72 24.28 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 110.011 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . 0.57 ' CE2' ' HG3' ' A' ' 96' ' ' MET . 50.9 m-85 -106.85 150.72 26.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.136 . . . . 0.0 111.019 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 103' ' ' LEU . . . . . 0.632 HD11 HG21 ' A' ' 87' ' ' VAL . 0.4 OUTLIER -103.3 101.45 11.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.294 -180.0 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . 0.828 HD22 HD21 ' A' ' 94' ' ' LEU . 3.9 mp -95.4 146.46 24.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 0.0 109.356 179.934 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -160.59 125.33 3.73 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.531 1.144 . . . . 0.0 109.337 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 106' ' ' ALA . . . . . 0.724 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -103.91 172.78 6.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 0.0 109.294 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -82.5 -31.5 29.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.329 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 108' ' ' SER . . . . . 0.554 ' OG ' HG12 ' A' ' 110' ' ' VAL . 28.7 t -125.23 151.57 45.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.014 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 109' ' ' GLU . . . . . . . . . . . . . 4.1 pt-20 -49.64 -41.19 41.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.298 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.688 HG13 ' H ' ' A' ' 111' ' ' GLU . 3.8 p -55.66 -62.3 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . 0.724 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 4.9 mt-10 -54.47 -18.83 4.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 110.293 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 112' ' ' MET . . . . . 0.608 ' O ' HD12 ' A' ' 116' ' ' ILE . 2.5 ttp -89.93 -31.87 17.08 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.537 1.148 . . . . 0.0 110.989 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 113' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -86.99 -37.77 17.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.44 1.087 . . . . 0.0 110.271 -179.949 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 114' ' ' GLU . . . . . 0.406 ' HG3' ' O ' ' A' ' 110' ' ' VAL . 1.9 mt-10 -46.03 -67.46 0.28 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.437 1.086 . . . . 0.0 110.264 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 115' ' ' TRP . . . . . 0.766 ' CD1' HD22 ' A' ' 24' ' ' LEU . 89.6 m95 -53.7 -54.92 31.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 0.0 108.034 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 116' ' ' ILE . . . . . 0.608 HD12 ' O ' ' A' ' 112' ' ' MET . 11.0 mt -40.07 -34.7 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 179.938 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 117' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -87.21 -43.05 12.5 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.413 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 118' ' ' ILE . . . . . 0.764 ' O ' HD12 ' A' ' 122' ' ' ILE . 0.9 OUTLIER -60.58 -58.35 7.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.281 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.578 ' N ' HG22 ' A' ' 118' ' ' ILE . 75.4 mt -55.69 -47.5 76.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 109.305 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 120' ' ' ASN . . . . . 0.403 ' O ' ' C ' ' A' ' 121' ' ' LYS . 46.2 m-20 -58.99 -54.39 47.71 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.55 1.156 . . . . 0.0 109.301 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . 0.638 ' HB3' HD13 ' A' ' 18' ' ' ILE . 13.8 mttp -40.14 -58.57 1.44 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.275 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 122' ' ' ILE . . . . . 0.764 HD12 ' O ' ' A' ' 118' ' ' ILE . 3.1 mp -59.69 -43.77 92.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 109.315 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 123' ' ' LEU . . . . . 0.662 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -55.92 -56.01 25.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.334 179.964 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 12.9 mt-30 -65.55 -48.3 72.88 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.548 1.155 . . . . 0.0 110.297 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 125' ' ' LEU . . . . . 0.698 ' CD2' HD11 ' A' ' 18' ' ' ILE . 0.1 OUTLIER -57.63 -33.15 67.97 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.136 . . . . 0.0 109.33 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 126' ' ' ASN . . . . . 0.436 ' N ' ' O ' ' A' ' 122' ' ' ILE . 1.6 m-20 -59.56 -40.59 87.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.474 1.108 . . . . 0.0 109.321 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 5.4 t80 -66.23 -47.85 72.45 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.109 . . . . 0.0 111.002 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 5.1 mt-10 -67.61 -24.03 65.43 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 110.303 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 109.29 180.0 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . 0.743 ' N ' ' HH ' ' A' ' 55' ' ' TYR . 1.4 mt . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . 0.809 ' HA ' HD23 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 170.23 170.98 0.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 110.44 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.561 ' HG2' ' CZ2' ' A' ' 115' ' ' TRP . 3.3 tttp 175.11 146.99 0.08 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.309 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . 0.498 ' N ' ' HG3' ' A' ' 20' ' ' LYS . 11.3 p-80 -143.3 169.72 17.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.583 1.177 . . . . 0.0 109.581 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 141.38 -179.45 19.55 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.51 1.131 . . . . 0.0 111.022 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 51.9 m95 -102.9 134.68 45.92 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 107.963 -1.125 . . . . 0.0 107.963 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.716 HD11 ' CD1' ' A' ' 115' ' ' TRP . 7.0 mt -126.1 -179.8 4.88 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.551 1.157 . . . . 0.0 109.282 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . 0.603 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 3.6 m-85 -120.63 94.77 4.47 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 111.023 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 3.3 ttpt -78.65 149.85 32.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.987 0 O-C-N 124.503 1.127 . . . . 0.0 111.02 -179.999 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.336 -0.616 . . . . 0.0 109.336 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.403 ' HA ' ' O ' ' A' ' 24' ' ' LEU . 0.9 OUTLIER -80.28 117.04 20.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 110.287 -179.947 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 1.3 mmt-85 -137.61 152.44 49.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 110.267 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 44' ' ' PHE . . . . . 0.588 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 6.5 t80 -80.57 128.71 33.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 110.998 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 45' ' ' PHE . . . . . 0.511 ' CZ ' HD22 ' A' ' 104' ' ' LEU . 25.0 m-85 -114.11 110.9 20.73 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 110.96 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 46' ' ' HIS . . . . . 0.525 ' O ' HD12 ' A' ' 57' ' ' LEU . 1.5 t-80 -106.92 140.01 40.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.126 . . . . 0.0 109.623 179.954 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . 0.809 HD23 ' HA ' ' A' ' 19' ' ' THR . 63.0 tp -102.97 131.67 49.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.125 . . . . 0.0 109.316 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 48' ' ' ILE . . . . . 0.439 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -137.78 145.22 29.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 109.274 179.995 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . 0.578 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 49.7 tt0 -84.41 132.86 34.53 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 110.312 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.564 HD11 ' ND2' ' A' ' 56' ' ' ASN . 1.6 mm? . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 0.0 109.3 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . 0.499 ' C ' HD23 ' A' ' 50' ' ' LEU . 57.8 m . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.999 -0.371 . . . . 0.0 109.999 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 55' ' ' TYR . . . . . 0.743 ' HH ' ' N ' ' A' ' 18' ' ' ILE . 1.8 m-85 -122.8 164.67 17.94 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.149 . . . . 0.0 111.02 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . 0.564 ' ND2' HD11 ' A' ' 50' ' ' LEU . 7.1 m-20 -154.76 129.7 9.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.548 1.155 . . . . 0.0 109.254 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.525 HD12 ' O ' ' A' ' 46' ' ' HIS . 60.2 tp -93.35 102.15 14.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.303 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 1.3 m-20 -98.92 123.74 43.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.279 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 59' ' ' PHE . . . . . 0.558 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 19.4 p90 -102.57 137.66 40.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 111.002 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 60' ' ' TYR . . . . . 0.717 ' CG ' HG22 ' A' ' 65' ' ' ILE . 13.0 m-85 -117.97 163.34 16.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 111.013 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -64.01 -30.86 71.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.116 . . . . 0.0 109.313 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -139.81 -166.74 2.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 63' ' ' GLU . . . . . 0.612 ' O ' HG23 ' A' ' 65' ' ' ILE . 4.4 mt-10 -73.57 -31.84 63.83 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 110.255 -179.937 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -60.27 112.15 1.82 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.125 . . . . 0.0 109.311 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . 0.717 HG22 ' CG ' ' A' ' 60' ' ' TYR . 0.6 OUTLIER -116.42 -143.62 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.555 1.159 . . . . 0.0 109.254 -179.968 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . 0.422 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 3.6 t 80.01 -52.81 0.38 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 110.039 -179.922 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 16.2 mttt -69.48 -162.6 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.29 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 8.4 mt-10 -80.04 119.42 76.54 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.135 . . . . 0.0 110.289 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 69' ' ' PRO . . . . . 0.451 ' HB3' ' CZ ' ' A' ' 60' ' ' TYR . 18.4 Cg_endo -75.02 177.11 9.03 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.485 1.781 . . . . 0.0 111.011 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -75.58 -27.69 58.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 109.306 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.558 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -175.3 -155.8 13.32 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.463 1.102 . . . . 0.0 111.035 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 30.8 t -174.02 146.36 1.17 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 0.768 . . . . 0.0 109.993 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 73' ' ' ILE . . . . . 0.804 HG22 HD23 ' A' ' 75' ' ' LEU . 14.0 mt -96.19 121.16 46.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 4.2 m-85 -78.09 81.27 4.49 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.529 1.143 . . . . 0.0 111.049 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 75' ' ' LEU . . . . . 0.804 HD23 HG22 ' A' ' 73' ' ' ILE . 3.7 mt -54.87 -19.52 6.75 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.331 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 29.4 t0 -65.58 -33.0 74.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.282 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 1.4 m -99.11 -21.38 16.19 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.469 1.105 . . . . 0.0 109.996 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . 0.859 ' SG ' HD21 ' A' ' 123' ' ' LEU . 49.9 t -52.03 129.51 27.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.142 . . . . 0.0 108.283 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 2.7 mtt -92.17 -42.81 9.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 111.017 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . 0.448 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 175.08 167.87 34.89 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.474 1.109 . . . . 0.0 110.985 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.983 HG22 HD12 ' A' ' 94' ' ' LEU . 56.2 t -103.05 132.55 49.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.486 0.756 . . . . 0.0 109.308 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . 0.493 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 29.7 m -109.03 168.48 3.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 28.6 mt-30 -120.39 103.66 9.38 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 0.0 110.27 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 84' ' ' ASN . . . . . 0.497 ' ND2' HG13 ' A' ' 87' ' ' VAL . 10.5 t-20 -70.98 -67.58 0.5 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.446 1.091 . . . . 0.0 109.282 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 1.6 t-20 66.74 9.18 6.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.13 . . . . 0.0 109.279 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 9.4 mmtt -99.96 -48.07 4.8 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 109.313 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . 0.571 HG23 ' N ' ' A' ' 88' ' ' ARG . 24.1 m -73.16 -55.06 13.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 109.324 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 88' ' ' ARG . . . . . 0.571 ' N ' HG23 ' A' ' 87' ' ' VAL . 0.7 OUTLIER -130.04 145.09 51.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.112 . . . . 0.0 110.314 179.954 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -47.23 -28.88 2.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 110.314 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 90' ' ' PHE . . . . . 0.461 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 13.5 m-85 -138.31 69.77 1.38 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.102 . . . . 0.0 110.943 -179.943 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 91' ' ' ALA . . . . . 0.431 ' HB2' ' HB2' ' A' ' 88' ' ' ARG . . . -126.1 129.17 48.56 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.476 1.11 . . . . 0.0 109.34 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . 0.564 ' CE2' ' HB2' ' A' ' 104' ' ' LEU . 2.2 p90 -124.17 145.33 49.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 111.01 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 93' ' ' GLU . . . . . 0.493 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 1.1 tt0 -104.18 142.4 34.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.142 . . . . 0.0 110.308 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . 0.983 HD12 HG22 ' A' ' 81' ' ' VAL . 1.2 mm? -102.49 97.36 7.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.28 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 21.1 mmtt -68.83 121.32 16.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 96' ' ' MET . . . . . 0.592 ' SD ' ' CE2' ' A' ' 102' ' ' TYR . 1.4 mtp -101.61 -177.7 3.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 0.0 110.997 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -106.64 -36.79 6.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 110.281 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -139.75 24.97 2.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 109.317 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 99' ' ' LYS . . . . . 0.45 ' O ' ' C ' ' A' ' 100' ' ' SER . 8.6 mtmt -146.82 54.23 1.1 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.48 1.112 . . . . 0.0 109.288 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 100' ' ' SER . . . . . 0.45 ' C ' ' O ' ' A' ' 99' ' ' LYS . 37.1 t 35.08 -118.66 0.1 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 110.02 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . 0.517 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.7 OUTLIER -164.29 142.43 7.04 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 110.039 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . 0.726 ' HB2' HD23 ' A' ' 94' ' ' LEU . 50.0 m-85 -90.4 167.0 12.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 111.035 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -129.45 101.68 6.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.12 . . . . 0.0 109.273 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . 0.792 ' CD1' HD21 ' A' ' 94' ' ' LEU . 16.1 mt -107.26 166.71 10.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 0.0 109.28 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . 0.603 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -162.98 137.91 6.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.319 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 106' ' ' ALA . . . . . 0.778 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -105.56 170.58 7.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.305 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -80.85 -32.96 34.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.308 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 72.7 m -126.91 148.72 50.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.143 . . . . 0.0 110.028 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 109' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -44.77 -40.92 6.48 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.495 1.122 . . . . 0.0 110.301 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.673 HG13 ' H ' ' A' ' 111' ' ' GLU . 4.7 p -56.97 -61.51 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 109.337 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . 0.778 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 6.1 mt-10 -54.33 -18.59 4.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 110.286 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 112' ' ' MET . . . . . 0.676 ' O ' HD12 ' A' ' 116' ' ' ILE . 3.7 ttp -90.36 -32.18 16.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 111.032 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 113' ' ' GLU . . . . . . . . . . . . . 12.2 pt-20 -84.85 -34.05 22.72 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 110.266 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 114' ' ' GLU . . . . . 0.449 ' CB ' ' HE2' ' A' ' 20' ' ' LYS . 2.2 mt-10 -50.43 -65.94 0.47 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.584 1.177 . . . . 0.0 110.292 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 115' ' ' TRP . . . . . 0.716 ' CD1' HD11 ' A' ' 24' ' ' LEU . 97.7 m95 -53.09 -48.51 67.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 108.052 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 116' ' ' ILE . . . . . 0.676 HD12 ' O ' ' A' ' 112' ' ' MET . 12.2 mt -48.22 -28.14 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.273 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 117' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -90.29 -37.29 14.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 110.367 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 118' ' ' ILE . . . . . 0.881 HG22 HD12 ' A' ' 119' ' ' LEU . 0.7 OUTLIER -68.64 -53.49 27.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.475 1.109 . . . . 0.0 109.248 -179.979 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.881 HD12 HG22 ' A' ' 118' ' ' ILE . 10.4 mp -57.89 -49.03 78.11 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 109.305 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 120' ' ' ASN . . . . . 0.461 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 55.7 m-20 -61.36 -27.79 68.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.312 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -66.21 -60.07 3.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 122' ' ' ILE . . . . . 0.838 HD12 ' O ' ' A' ' 118' ' ' ILE . 4.7 mp -62.9 -21.49 28.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 109.295 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 123' ' ' LEU . . . . . 0.859 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -78.76 -53.9 6.65 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.134 . . . . 0.0 109.317 -179.984 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 14.0 mm-40 -66.88 -39.22 87.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 110.287 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 125' ' ' LEU . . . . . 0.695 ' CD2' HD11 ' A' ' 18' ' ' ILE . 0.6 OUTLIER -66.93 -39.85 87.44 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.51 1.131 . . . . 0.0 109.268 -179.962 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 126' ' ' ASN . . . . . 0.443 ' ND2' ' O ' ' A' ' 122' ' ' ILE . 1.5 m-20 -51.6 -35.98 43.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 0.0 109.342 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.1 t80 -67.49 -40.37 85.23 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.49 1.119 . . . . 0.0 111.002 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 5.6 mt-10 -78.66 -23.52 45.68 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.13 . . . . 0.0 110.293 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 109.34 179.961 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . 0.769 HD11 ' CD2' ' A' ' 125' ' ' LEU . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . 0.755 ' H ' HG22 ' A' ' 18' ' ' ILE . 0.0 OUTLIER 169.82 171.1 0.05 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 110.416 179.985 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.54 ' CB ' ' O ' ' A' ' 19' ' ' THR . 19.4 tttp 161.3 159.19 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 109.284 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . 0.422 ' N ' ' CG ' ' A' ' 20' ' ' LYS . 12.2 p-80 -140.2 169.04 18.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.13 . . . . 0.0 109.611 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 148.6 149.8 5.06 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.454 1.096 . . . . 0.0 111.022 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' TRP . . . . . 0.419 ' CH2' ' HA ' ' A' ' 62' ' ' ASP . 24.6 m95 -78.4 137.89 38.23 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 108.007 -1.109 . . . . 0.0 108.007 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.961 HD11 ' CD1' ' A' ' 115' ' ' TRP . 7.5 mt -127.9 -176.55 3.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.447 1.092 . . . . 0.0 109.313 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . 0.823 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 22.5 m-85 -121.32 87.96 2.85 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.479 1.112 . . . . 0.0 110.985 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 10.9 ttpt -75.36 154.56 37.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 1.132 . . . . 0.0 109.297 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.967 0 O-C-N 124.51 1.131 . . . . 0.0 110.983 -179.99 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 13.1 tptm . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.431 ' HA ' ' O ' ' A' ' 24' ' ' LEU . 0.1 OUTLIER -102.64 153.55 20.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 110.312 179.967 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 5.4 mtt-85 -148.88 165.8 30.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 110.315 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 44' ' ' PHE . . . . . 0.561 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 25.9 t80 -84.92 100.59 11.71 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 110.981 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 45' ' ' PHE . . . . . 1.031 ' CD2' HD11 ' A' ' 57' ' ' LEU . 2.7 m-85 -80.28 105.91 11.9 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.129 . . . . 0.0 110.997 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 2.0 t-160 -117.68 116.86 27.89 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.508 1.13 . . . . 0.0 109.575 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . 0.592 HD21 ' HD2' ' A' ' 55' ' ' TYR . 52.3 tp -81.51 132.94 35.33 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.551 1.157 . . . . 0.0 109.274 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 48' ' ' ILE . . . . . 0.442 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -133.7 145.42 33.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.099 . . . . 0.0 109.351 179.975 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . 0.513 ' HG3' ' CE1' ' A' ' 55' ' ' TYR . 49.3 tt0 -91.91 117.92 30.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.533 1.146 . . . . 0.0 110.26 -179.949 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.577 HD21 ' HB2' ' A' ' 56' ' ' ASN . 1.9 mm? . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.531 1.145 . . . . 0.0 109.326 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 68.8 m . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.009 -0.367 . . . . 0.0 110.009 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 55' ' ' TYR . . . . . 0.642 ' HH ' ' N ' ' A' ' 18' ' ' ILE . 1.9 m-85 -128.14 158.85 36.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 110.982 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . 0.577 ' HB2' HD21 ' A' ' 50' ' ' LEU . 4.9 m-20 -155.92 127.84 7.46 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.113 . . . . 0.0 109.308 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 1.031 HD11 ' CD2' ' A' ' 45' ' ' PHE . 1.5 tm? -91.83 102.4 14.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.133 . . . . 0.0 109.344 179.95 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 4.9 m-20 -95.6 128.15 42.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.297 -179.965 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 59' ' ' PHE . . . . . 0.524 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 13.4 p90 -105.44 129.13 53.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 110.976 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 60' ' ' TYR . . . . . 0.456 ' CD1' HG22 ' A' ' 65' ' ' ILE . 68.9 m-85 -108.51 172.41 6.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 110.97 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 10.4 pttt -72.22 -28.79 63.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.286 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 62' ' ' ASP . . . . . 0.419 ' HA ' ' CH2' ' A' ' 23' ' ' TRP . 4.3 m-20 -143.77 -165.6 2.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 109.26 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 63' ' ' GLU . . . . . 0.561 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 5.3 mt-10 -77.61 -35.14 53.1 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 110.3 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.22 102.92 0.43 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.269 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . 0.516 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.5 OUTLIER -94.28 -143.14 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 0.0 109.311 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . 0.444 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 1.1 t 81.21 -51.71 0.29 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 109.984 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 10.1 mttm -65.15 -170.21 0.05 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.469 1.106 . . . . 0.0 109.291 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 22.7 mt-10 -76.8 123.63 87.52 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.135 . . . . 0.0 110.326 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 153.25 41.59 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.495 1.787 . . . . 0.0 110.948 -179.947 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 1.1 mmtt -62.03 -33.43 74.36 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.271 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.524 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -175.97 -156.79 15.72 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.496 1.123 . . . . 0.0 111.009 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 31.3 t -169.02 143.45 3.06 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.508 0.77 . . . . 0.0 110.056 -179.952 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 73' ' ' ILE . . . . . 0.986 HD12 HD12 ' A' ' 57' ' ' LEU . 15.1 mt -92.04 101.12 12.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 109.355 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 25.4 m-85 -60.55 79.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.994 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 75' ' ' LEU . . . . . 0.859 HD23 HG22 ' A' ' 73' ' ' ILE . 8.6 mt -58.27 -16.91 15.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 1.09 . . . . 0.0 109.28 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -71.58 -13.76 61.88 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.293 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -115.73 -34.51 4.8 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.512 1.132 . . . . 0.0 109.991 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . 0.435 ' HB3' HD11 ' A' ' 123' ' ' LEU . 1.7 t -43.27 126.31 4.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 108.277 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 4.8 mtp -85.4 -27.02 26.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.459 1.099 . . . . 0.0 111.03 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . 0.579 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 161.79 168.97 24.46 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.533 1.146 . . . . 0.0 110.993 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.822 HG22 HD13 ' A' ' 94' ' ' LEU . 21.4 t -101.61 134.21 42.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.534 0.785 . . . . 0.0 109.293 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . 0.557 HG22 ' O ' ' A' ' 93' ' ' GLU . 34.7 m -111.94 163.15 9.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 109.32 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 41.7 mt-30 -98.6 121.12 40.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 110.28 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 84' ' ' ASN . . . . . 0.421 HD21 HG23 ' A' ' 87' ' ' VAL . 62.7 t30 -115.06 88.91 2.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 0.0 109.271 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 3.7 m120 -96.57 17.61 15.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.136 . . . . 0.0 109.291 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 4.3 mmtt -85.05 -63.27 1.36 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.098 . . . . 0.0 109.268 -179.976 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . 0.421 HG23 HD21 ' A' ' 84' ' ' ASN . 61.0 t -64.46 -78.05 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -109.04 153.37 23.73 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 110.292 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.29 -58.32 6.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 110.328 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 90' ' ' PHE . . . . . 0.438 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 14.2 m-85 -104.08 79.47 1.62 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 110.984 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -139.64 130.72 26.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.113 . . . . 0.0 109.309 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . 0.765 ' HB3' HD11 ' A' ' 116' ' ' ILE . 2.1 p90 -126.56 146.26 50.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 110.975 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 93' ' ' GLU . . . . . 0.557 ' O ' HG22 ' A' ' 82' ' ' VAL . 0.9 OUTLIER -103.74 140.75 37.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 110.332 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . 0.822 HD13 HG22 ' A' ' 81' ' ' VAL . 1.3 mm? -98.15 102.06 13.71 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.473 1.108 . . . . 0.0 109.326 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 20.1 mmtt -69.93 127.49 33.07 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.489 1.118 . . . . 0.0 109.281 -179.944 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 96' ' ' MET . . . . . 0.601 ' SD ' ' CE2' ' A' ' 102' ' ' TYR . 1.1 mtp -108.32 178.02 4.62 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.549 1.156 . . . . 0.0 111.013 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -113.63 -17.14 12.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 110.29 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 32.7 m-20 -92.21 25.14 3.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 109.261 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 99' ' ' LYS . . . . . 0.497 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.0 OUTLIER 64.36 92.03 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.309 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 100' ' ' SER . . . . . 0.497 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 0.4 OUTLIER 160.0 167.58 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.533 1.146 . . . . 0.0 110.024 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . 0.4 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 2.3 p -164.52 149.74 10.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.1 . . . . 0.0 110.015 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . 0.76 ' CE2' HG23 ' A' ' 73' ' ' ILE . 20.8 m-85 -109.26 133.12 53.44 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.113 . . . . 0.0 111.041 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 56.8 tp -90.08 94.55 9.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.262 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . 0.67 HD22 ' CZ ' ' A' ' 45' ' ' PHE . 25.5 mt -94.03 152.79 18.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.122 . . . . 0.0 109.304 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . 0.823 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -163.88 130.1 3.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.105 . . . . 0.0 109.322 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 106' ' ' ALA . . . . . 0.802 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -100.68 176.49 5.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 109.325 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -82.76 -31.03 28.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 109.325 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 18.8 m -131.68 157.1 44.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.142 . . . . 0.0 110.027 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 109' ' ' GLU . . . . . 0.413 ' O ' ' N ' ' A' ' 113' ' ' GLU . 0.0 OUTLIER -47.08 -46.02 22.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 110.318 -179.986 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.748 HG13 ' H ' ' A' ' 111' ' ' GLU . 2.6 p -54.47 -65.24 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . 0.802 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 5.3 mt-10 -50.28 -21.9 1.56 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 110.308 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 112' ' ' MET . . . . . 0.438 ' SD ' ' HA ' ' A' ' 90' ' ' PHE . 3.3 ttp -88.07 -32.25 18.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.555 1.159 . . . . 0.0 110.992 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 113' ' ' GLU . . . . . 0.413 ' N ' ' O ' ' A' ' 109' ' ' GLU . 7.8 pt-20 -84.81 -36.49 21.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 110.255 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 114' ' ' GLU . . . . . 0.434 ' CB ' ' HE2' ' A' ' 20' ' ' LYS . 5.1 mt-10 -52.13 -56.37 14.95 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.498 1.124 . . . . 0.0 110.259 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 115' ' ' TRP . . . . . 0.961 ' CD1' HD11 ' A' ' 24' ' ' LEU . 81.3 m95 -64.41 -55.87 18.11 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.554 1.159 . . . . 0.0 108.044 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 116' ' ' ILE . . . . . 0.765 HD11 ' HB3' ' A' ' 92' ' ' PHE . 12.0 mt -39.43 -29.81 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.289 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 117' ' ' THR . . . . . 0.679 ' O ' ' N ' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -85.99 -61.22 1.8 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 110.405 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 118' ' ' ILE . . . . . 0.521 ' O ' HD12 ' A' ' 122' ' ' ILE . 1.1 mp -44.37 -49.05 2.24 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.519 1.137 . . . . 0.0 109.355 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.647 HD13 HD11 ' A' ' 94' ' ' LEU . 63.1 mt -60.36 -58.59 7.87 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.104 . . . . 0.0 109.313 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 120' ' ' ASN . . . . . 0.656 ' OD1' ' C ' ' A' ' 120' ' ' ASN . 13.7 p30 -66.75 -8.83 30.94 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . 0.679 ' N ' ' O ' ' A' ' 117' ' ' THR . 18.5 tptt -77.31 -52.57 8.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.122 . . . . 0.0 109.302 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 122' ' ' ILE . . . . . 0.521 HD12 ' O ' ' A' ' 118' ' ' ILE . 3.4 mp -68.62 -20.67 25.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.562 1.164 . . . . 0.0 109.328 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 123' ' ' LEU . . . . . 0.579 HD23 ' HA2' ' A' ' 80' ' ' GLY . 0.1 OUTLIER -73.57 -56.76 4.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.328 179.966 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 81.1 mm-40 -63.68 -31.03 72.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 110.296 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 125' ' ' LEU . . . . . 0.769 ' CD2' HD11 ' A' ' 18' ' ' ILE . 7.5 mp -75.75 -37.54 59.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.128 . . . . 0.0 109.31 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 3.9 m-20 -61.81 -23.21 66.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 109.295 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 127' ' ' PHE . . . . . 0.434 ' C ' ' CD1' ' A' ' 127' ' ' PHE . 4.3 t80 -73.76 -51.37 16.7 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 110.97 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -61.78 -28.67 69.62 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.468 1.105 . . . . 0.0 110.306 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 109.283 -179.982 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . 0.799 ' N ' ' HH ' ' A' ' 55' ' ' TYR . 3.0 mt . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . 0.83 ' HA ' HD23 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 170.02 169.55 0.06 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 110.399 179.991 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.506 ' HE3' ' CE2' ' A' ' 115' ' ' TRP . 34.2 tttp -176.34 158.48 1.87 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 109.341 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . 0.417 ' N ' ' HG2' ' A' ' 20' ' ' LYS . 16.7 p-80 -152.49 154.13 34.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.129 . . . . 0.0 109.642 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 156.77 172.88 24.55 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.483 1.114 . . . . 0.0 111.02 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' TRP . . . . . 0.504 ' CE3' ' HG2' ' A' ' 42' ' ' ARG . 79.8 m95 -84.67 141.64 30.47 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.034 -1.099 . . . . 0.0 108.034 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.603 HD11 ' CD1' ' A' ' 115' ' ' TRP . 5.4 mt -138.37 -176.86 4.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 109.346 179.95 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 14.8 m-85 -133.38 93.69 3.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.46 1.1 . . . . 0.0 110.993 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 28.1 ttpt -75.25 155.39 36.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.44 1.088 . . . . 0.0 109.343 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.991 0 O-C-N 124.531 1.144 . . . . 0.0 111.024 179.983 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.276 -0.638 . . . . 0.0 109.276 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.504 ' HG2' ' CE3' ' A' ' 23' ' ' TRP . 0.4 OUTLIER -77.65 138.69 39.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.118 . . . . 0.0 110.261 -179.96 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -148.54 166.03 29.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 0.0 110.265 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 44' ' ' PHE . . . . . 0.569 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 46.6 t80 -100.34 107.1 18.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.122 . . . . 0.0 111.009 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 45' ' ' PHE . . . . . . . . . . . . . 22.9 m-85 -92.13 122.13 34.33 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.111 . . . . 0.0 110.966 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 46' ' ' HIS . . . . . 0.4 ' O ' ' OD1' ' A' ' 58' ' ' ASN . 2.0 t-160 -120.22 135.13 55.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.634 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . 0.83 HD23 ' HA ' ' A' ' 19' ' ' THR . 57.6 tp -96.48 129.55 43.83 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 0.0 109.305 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 48' ' ' ILE . . . . . 0.532 HG21 ' ND2' ' A' ' 58' ' ' ASN . 0.1 OUTLIER -134.77 145.03 33.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.495 1.122 . . . . 0.0 109.267 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . 0.577 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 52.2 tt0 -91.82 132.89 36.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 0.0 110.318 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.525 HD11 ' ND2' ' A' ' 56' ' ' ASN . 1.4 mm? . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.555 1.16 . . . . 0.0 109.328 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . 0.449 ' CB ' HD23 ' A' ' 50' ' ' LEU . 22.6 m . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.996 -0.372 . . . . 0.0 109.996 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 55' ' ' TYR . . . . . 0.799 ' HH ' ' N ' ' A' ' 18' ' ' ILE . 2.1 m-85 -115.28 172.44 7.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 111.003 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . 0.525 ' ND2' HD11 ' A' ' 50' ' ' LEU . 11.8 m-20 -161.13 128.54 4.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 109.3 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.443 HD23 HD13 ' A' ' 73' ' ' ILE . 20.9 tp -92.72 118.59 31.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 109.281 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 58' ' ' ASN . . . . . 0.532 ' ND2' HG21 ' A' ' 48' ' ' ILE . 33.1 p30 -113.44 156.17 23.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.519 1.137 . . . . 0.0 109.328 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 59' ' ' PHE . . . . . 0.552 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 30.0 p90 -134.55 128.58 33.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 111.012 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 60' ' ' TYR . . . . . 0.781 ' CD1' HG22 ' A' ' 65' ' ' ILE . 74.2 m-85 -108.47 159.97 16.26 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.559 1.162 . . . . 0.0 110.98 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . 0.408 ' CG ' ' OD2' ' A' ' 62' ' ' ASP . 0.1 OUTLIER -57.6 -25.74 60.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 109.295 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 62' ' ' ASP . . . . . 0.408 ' OD2' ' CG ' ' A' ' 61' ' ' LYS . 1.4 m-20 -151.2 -175.39 5.14 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.102 . . . . 0.0 109.299 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 63' ' ' GLU . . . . . 0.569 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 36.1 mt-10 -65.77 -28.95 69.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 110.312 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 47.0 mttt -65.75 99.24 0.45 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.158 . . . . 0.0 109.304 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . 0.781 HG22 ' CD1' ' A' ' 60' ' ' TYR . 0.4 OUTLIER -97.21 -142.55 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 0.0 109.282 179.985 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 3.3 t 78.33 -54.41 0.49 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 109.979 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 18.7 mmtt -66.0 -169.04 0.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 109.334 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 31.2 mt-10 -71.9 122.7 87.99 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 110.277 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 164.55 33.2 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.517 1.799 . . . . 0.0 111.018 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . 0.528 ' HB2' ' CE2' ' A' ' 59' ' ' PHE . 0.1 OUTLIER -74.21 -29.67 61.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.468 1.105 . . . . 0.0 109.309 179.966 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.552 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -178.9 167.82 38.33 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.485 1.116 . . . . 0.0 110.962 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -140.39 128.55 22.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.56 0.8 . . . . 0.0 110.014 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 73' ' ' ILE . . . . . 0.692 HG22 HD12 ' A' ' 75' ' ' LEU . 4.5 mt -81.0 131.76 33.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.328 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 13.9 m-85 -85.81 78.4 9.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 0.0 111.057 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 75' ' ' LEU . . . . . 0.72 HD23 HG21 ' A' ' 122' ' ' ILE . 0.4 OUTLIER -50.78 -22.97 2.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 0.0 109.352 -179.982 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 10.8 t0 -63.05 -21.09 65.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.28 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 66.3 m -110.75 -27.38 8.91 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 109.994 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . 0.761 ' SG ' HD21 ' A' ' 123' ' ' LEU . 46.2 t -45.61 121.47 3.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 108.301 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 6.7 mtp -80.08 -43.72 21.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 110.956 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . 0.455 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 172.52 170.01 35.82 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.512 1.133 . . . . 0.0 110.98 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.808 HG22 HD12 ' A' ' 94' ' ' LEU . 60.9 t -102.07 127.01 56.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.492 0.76 . . . . 0.0 109.252 -179.93 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . 0.507 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 18.8 m -99.51 174.92 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 3.2 mt-30 -117.99 122.03 42.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 110.281 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 84' ' ' ASN . . . . . 0.507 HD22 HG22 ' A' ' 87' ' ' VAL . 41.8 t30 -111.38 -60.82 1.79 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.483 1.115 . . . . 0.0 109.305 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 27.4 t-20 43.76 29.12 0.27 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.145 . . . . 0.0 109.312 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 40.7 mmtt -100.02 -50.91 3.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.271 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . 0.793 HG23 ' H ' ' A' ' 88' ' ' ARG . 1.2 m -62.07 -86.26 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 88' ' ' ARG . . . . . 0.793 ' H ' HG23 ' A' ' 87' ' ' VAL . 0.1 OUTLIER -108.64 145.94 34.16 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 0.0 110.332 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . 0.427 ' HB3' ' CE2' ' A' ' 90' ' ' PHE . 16.4 mmt85 -42.89 117.47 1.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.139 . . . . 0.0 110.275 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 90' ' ' PHE . . . . . 0.446 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 10.4 m-85 69.89 77.6 0.2 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 110.982 179.939 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -134.23 129.85 36.3 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 109.345 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . 0.571 ' CZ ' ' HB3' ' A' ' 104' ' ' LEU . 1.4 p90 -124.74 146.98 48.91 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.56 1.162 . . . . 0.0 111.0 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 93' ' ' GLU . . . . . 0.507 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 3.3 tt0 -103.37 143.14 33.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.552 1.157 . . . . 0.0 110.289 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . 0.966 HD21 HD22 ' A' ' 104' ' ' LEU . 1.7 mm? -100.88 110.03 22.04 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 0.0 109.312 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 14.0 mmtt -81.64 120.09 24.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.12 . . . . 0.0 109.326 179.956 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 96' ' ' MET . . . . . 0.417 ' HE1' ' HB2' ' A' ' 78' ' ' CYS . 59.5 mmm -107.72 170.52 7.93 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 110.998 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -102.49 -12.93 17.45 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.118 . . . . 0.0 110.315 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -90.96 34.23 0.92 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 0.0 109.323 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 99' ' ' LYS . . . . . 0.461 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.1 OUTLIER 50.96 85.05 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 109.319 179.991 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 100' ' ' SER . . . . . 0.461 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 3.8 p 162.93 159.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 110.048 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . 0.429 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.5 OUTLIER -158.98 140.22 13.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.132 . . . . 0.0 109.997 -179.95 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . 0.661 ' HB2' HD23 ' A' ' 94' ' ' LEU . 69.7 m-85 -97.6 152.56 18.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 110.965 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -106.54 99.51 9.08 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.12 . . . . 0.0 109.273 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . 0.966 HD22 HD21 ' A' ' 94' ' ' LEU . 4.7 mp -97.04 155.81 16.63 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.515 1.134 . . . . 0.0 109.244 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -163.56 131.21 3.52 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.457 1.098 . . . . 0.0 109.265 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 106' ' ' ALA . . . . . 0.82 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -102.52 176.36 5.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.51 1.131 . . . . 0.0 109.276 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 36.9 m-20 -85.71 -32.59 21.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.284 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 75.4 m -125.78 156.4 39.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.978 -179.944 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 109' ' ' GLU . . . . . 0.449 ' O ' ' N ' ' A' ' 113' ' ' GLU . 4.6 tt0 -50.54 -47.96 57.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 110.29 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.724 HG13 ' H ' ' A' ' 111' ' ' GLU . 2.3 p -52.46 -64.51 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.46 1.1 . . . . 0.0 109.281 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . 0.82 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 2.9 mt-10 -49.58 -24.39 2.13 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.427 1.079 . . . . 0.0 110.302 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 112' ' ' MET . . . . . 0.446 ' SD ' ' HA ' ' A' ' 90' ' ' PHE . 3.5 ttp -86.52 -33.09 20.4 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.473 1.108 . . . . 0.0 110.986 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 113' ' ' GLU . . . . . 0.449 ' N ' ' O ' ' A' ' 109' ' ' GLU . 5.1 pt-20 -82.54 -38.12 24.21 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.129 . . . . 0.0 110.314 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -47.49 -59.69 3.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 110.252 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 115' ' ' TRP . . . . . 0.603 ' CD1' HD11 ' A' ' 24' ' ' LEU . 88.9 m95 -58.3 -52.86 63.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.135 . . . . 0.0 108.01 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 116' ' ' ILE . . . . . 0.43 HD11 ' HB3' ' A' ' 92' ' ' PHE . 10.8 mt -44.07 -27.4 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.129 . . . . 0.0 109.324 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 117' ' ' THR . . . . . 0.429 ' O ' ' HB2' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -90.2 -51.52 5.4 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.11 . . . . 0.0 110.363 179.982 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 118' ' ' ILE . . . . . 0.773 HG22 HD12 ' A' ' 119' ' ' LEU . 1.0 OUTLIER -54.85 -53.53 32.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 0.0 109.324 -179.977 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.773 HD12 HG22 ' A' ' 118' ' ' ILE . 7.4 mp -56.46 -57.33 12.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.4 1.063 . . . . 0.0 109.295 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 120' ' ' ASN . . . . . 0.455 ' O ' ' N ' ' A' ' 124' ' ' GLN . 20.7 m-20 -50.52 -47.83 57.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.265 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . 0.436 ' O ' ' N ' ' A' ' 125' ' ' LEU . 7.2 tptt -46.78 -69.8 0.12 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 0.0 109.309 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 122' ' ' ILE . . . . . 0.72 HG21 HD23 ' A' ' 75' ' ' LEU . 4.0 mp -49.86 -38.86 14.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 109.322 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 123' ' ' LEU . . . . . 0.761 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -63.67 -30.53 71.62 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.537 1.148 . . . . 0.0 109.304 -179.967 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 124' ' ' GLN . . . . . 0.455 ' N ' ' O ' ' A' ' 120' ' ' ASN . 2.2 mm-40 -89.59 -29.46 18.85 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 110.316 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 125' ' ' LEU . . . . . 0.514 HD23 ' N ' ' A' ' 125' ' ' LEU . 4.5 mt -79.59 -27.66 41.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 109.301 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 1.7 m-20 -66.4 -30.34 70.7 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.315 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.2 t80 -69.53 -38.57 77.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 111.013 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -80.53 -25.68 38.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.251 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 109.328 -179.996 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . 0.876 ' N ' ' HH ' ' A' ' 55' ' ' TYR . 2.9 mt . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.269 -0.641 . . . . 0.0 109.269 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . 0.734 ' H ' HG22 ' A' ' 18' ' ' ILE . 0.0 OUTLIER 169.5 171.96 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 110.391 179.985 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.486 ' NZ ' ' CE2' ' A' ' 115' ' ' TRP . 15.6 tttm 166.48 158.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . 0.412 ' N ' ' CG ' ' A' ' 20' ' ' LYS . 17.8 p-80 -141.29 169.2 18.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.601 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 146.68 163.91 10.72 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.487 1.117 . . . . 0.0 111.001 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 63.8 m95 -84.86 133.39 34.31 Favored 'General case' 0 C--N 1.324 -0.506 0 N-CA-C 107.964 -1.124 . . . . 0.0 107.964 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.572 HD22 ' CD1' ' A' ' 115' ' ' TRP . 7.5 tp -136.46 162.37 33.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.134 . . . . 0.0 109.262 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . 0.5 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 7.0 m-85 -112.33 121.11 43.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 110.989 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.421 ' HG3' ' CD2' ' A' ' 104' ' ' LEU . 0.5 OUTLIER -114.63 131.34 56.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.098 . . . . 0.0 109.32 179.978 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.048 0 O-C-N 124.544 1.153 . . . . 0.0 110.997 -179.993 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 14.0 mmtt . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.295 -0.631 . . . . 0.0 109.295 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.5 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 23.7 ttp180 -78.53 115.31 18.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 110.259 -179.943 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . 0.459 ' N ' ' O ' ' A' ' 24' ' ' LEU . 0.0 OUTLIER -115.17 166.3 11.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 0.0 110.354 179.968 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 44' ' ' PHE . . . . . 0.523 ' CE1' ' HG2' ' A' ' 63' ' ' GLU . 31.1 t80 -88.73 95.09 10.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 110.977 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 45' ' ' PHE . . . . . 1.097 ' CD2' HD11 ' A' ' 57' ' ' LEU . 4.2 m-85 -73.84 100.0 3.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 110.986 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 46' ' ' HIS . . . . . 0.448 ' CE1' HD12 ' A' ' 65' ' ' ILE . 1.7 t-160 -111.57 113.61 26.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.467 1.104 . . . . 0.0 109.59 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . 0.581 HD23 ' HA ' ' A' ' 19' ' ' THR . 50.2 tp -80.77 132.57 35.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 109.292 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 48' ' ' ILE . . . . . 0.439 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.2 OUTLIER -137.24 147.88 26.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.572 1.17 . . . . 0.0 109.254 -179.991 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . 0.526 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 41.4 tt0 -88.24 133.36 34.06 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.113 . . . . 0.0 110.265 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.597 HD23 ' C ' ' A' ' 54' ' ' SER . 1.3 mm? . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.332 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . 0.597 ' C ' HD23 ' A' ' 50' ' ' LEU . 73.8 m . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 110.005 -0.368 . . . . 0.0 110.005 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 55' ' ' TYR . . . . . 0.876 ' HH ' ' N ' ' A' ' 18' ' ' ILE . 2.0 m-85 -118.68 171.39 8.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.093 . . . . 0.0 111.003 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . 0.527 ' ND2' HD11 ' A' ' 50' ' ' LEU . 21.2 m-20 -165.54 124.79 1.71 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.299 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 1.097 HD11 ' CD2' ' A' ' 45' ' ' PHE . 1.5 tm? -91.34 101.91 14.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.108 . . . . 0.0 109.318 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 1.9 m-20 -100.28 135.67 41.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.566 1.166 . . . . 0.0 109.312 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 59' ' ' PHE . . . . . 0.555 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 13.7 p90 -106.05 128.3 53.76 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.096 . . . . 0.0 110.993 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 60' ' ' TYR . . . . . . . . . . . . . 58.8 m-85 -105.85 139.55 40.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 111.006 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -45.96 -31.28 2.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.293 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -142.52 172.11 13.14 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 63' ' ' GLU . . . . . 0.79 ' O ' HG23 ' A' ' 65' ' ' ILE . 6.8 mt-10 -53.76 -61.25 2.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 110.274 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.421 ' C ' ' O ' ' A' ' 63' ' ' GLU . 42.8 mttt -39.08 102.85 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.284 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . 0.79 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.5 OUTLIER -95.65 -143.35 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.541 1.151 . . . . 0.0 109.277 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . 0.41 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.5 t 78.63 -54.46 0.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 109.991 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 39.9 mttt -60.66 -172.95 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 -179.958 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 11.6 mt-10 -72.89 128.24 88.36 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 110.317 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 164.0 34.06 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.512 1.796 . . . . 0.0 110.973 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . 0.403 ' HB2' ' CE1' ' A' ' 59' ' ' PHE . 1.7 mmtt -81.28 -20.34 41.09 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.555 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . 175.36 160.67 23.54 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.529 1.143 . . . . 0.0 110.969 -179.96 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.9 p -133.3 141.44 47.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 0.739 . . . . 0.0 110.034 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 73' ' ' ILE . . . . . 0.902 HG22 HD23 ' A' ' 75' ' ' LEU . 23.3 mt -96.96 114.17 33.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 109.304 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 13.0 m-85 -72.62 75.05 1.09 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.552 1.158 . . . . 0.0 110.988 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 75' ' ' LEU . . . . . 0.902 HD23 HG22 ' A' ' 73' ' ' ILE . 7.2 mt -48.2 -26.48 1.95 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.546 1.154 . . . . 0.0 109.253 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 11.5 t0 -59.75 -34.39 72.91 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.567 1.167 . . . . 0.0 109.304 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . 0.413 ' O ' ' C ' ' A' ' 78' ' ' CYS . 4.6 m -92.12 -35.74 13.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 0.0 110.027 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . 0.594 ' HB3' HD11 ' A' ' 123' ' ' LEU . 8.3 t -40.79 133.3 2.1 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 0.0 108.284 179.949 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 2.1 mtt -87.6 -41.6 13.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.441 1.088 . . . . 0.0 111.032 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 172.42 168.09 33.34 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.557 1.161 . . . . 0.0 111.003 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.86 HG22 ' CD1' ' A' ' 94' ' ' LEU . 5.8 t -102.19 128.5 54.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.479 0.752 . . . . 0.0 109.259 -179.942 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . 0.483 HG22 ' O ' ' A' ' 93' ' ' GLU . 34.8 m -106.48 165.22 4.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.135 . . . . 0.0 109.266 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 57.9 mt-30 -99.83 143.63 29.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 110.33 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 84' ' ' ASN . . . . . 0.509 HD22 HD11 ' A' ' 103' ' ' LEU . 10.8 t30 -146.46 131.76 18.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.11 . . . . 0.0 109.287 -179.95 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 2.6 t30 -129.38 26.14 5.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.109 . . . . 0.0 109.259 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -87.61 -73.74 0.47 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.11 . . . . 0.0 109.319 179.96 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . 1.015 HG21 HD21 ' A' ' 103' ' ' LEU . 66.4 t -40.21 -80.36 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -136.34 179.18 6.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 110.314 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 8.1 mtt-85 -67.08 137.88 56.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 110.255 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 90' ' ' PHE . . . . . 0.544 ' CE1' ' HB3' ' A' ' 109' ' ' GLU . 24.1 m-85 58.74 81.61 0.16 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 111.003 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -141.13 140.1 34.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.3 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . 0.634 ' HB3' HD11 ' A' ' 116' ' ' ILE . 0.6 OUTLIER -139.72 142.52 36.85 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.134 . . . . 0.0 111.015 179.974 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 93' ' ' GLU . . . . . 0.53 ' C ' HD22 ' A' ' 94' ' ' LEU . 5.2 tt0 -102.82 147.49 26.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 110.275 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . 0.86 ' CD1' HG22 ' A' ' 81' ' ' VAL . 1.4 mm? -104.63 102.49 12.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 109.308 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 11.6 mmtt -70.46 99.47 1.61 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 109.281 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 96' ' ' MET . . . . . 0.43 ' HE2' ' N ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -87.19 165.69 15.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 111.045 179.926 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -100.46 -13.2 18.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 0.0 110.262 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 3.1 t0 -86.93 45.39 1.26 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.279 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 99' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 43.61 77.34 0.07 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.448 1.093 . . . . 0.0 109.287 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 100' ' ' SER . . . . . 0.4 ' O ' ' HB2' ' A' ' 96' ' ' MET . 2.3 m 170.04 175.31 0.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.976 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . 0.425 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.5 OUTLIER -164.97 134.46 3.6 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 0.0 109.999 -179.993 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . 0.402 ' CE2' HG12 ' A' ' 73' ' ' ILE . 23.3 m-85 -97.27 128.77 44.42 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 110.986 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 103' ' ' LEU . . . . . 1.015 HD21 HG21 ' A' ' 87' ' ' VAL . 23.4 tp -95.44 101.05 12.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.303 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . 0.571 ' HG ' HD23 ' A' ' 94' ' ' LEU . 32.6 mt -91.76 157.19 17.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -163.2 123.06 2.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.105 . . . . 0.0 109.311 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 106' ' ' ALA . . . . . 0.788 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -100.95 179.72 4.3 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.509 1.13 . . . . 0.0 109.323 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -88.43 -37.8 15.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 109.259 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 53.5 m -120.02 153.55 35.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.554 1.159 . . . . 0.0 110.0 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 109' ' ' GLU . . . . . 0.544 ' HB3' ' CE1' ' A' ' 90' ' ' PHE . 14.3 pt-20 -48.15 -46.66 34.75 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 110.34 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.771 HG13 ' H ' ' A' ' 111' ' ' GLU . 2.4 p -52.83 -66.46 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 109.292 179.962 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . 0.788 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 3.3 mt-10 -47.56 -23.58 0.68 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 110.319 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 112' ' ' MET . . . . . 0.45 ' SD ' ' HA ' ' A' ' 90' ' ' PHE . 0.4 OUTLIER -88.9 -32.62 17.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 110.997 179.98 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 113' ' ' GLU . . . . . 0.47 ' N ' ' O ' ' A' ' 109' ' ' GLU . 7.0 pt-20 -81.09 -44.13 18.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 110.297 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 114' ' ' GLU . . . . . 0.461 ' N ' ' CG ' ' A' ' 113' ' ' GLU . 2.6 mt-10 -44.98 -64.34 0.73 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.561 1.163 . . . . 0.0 110.339 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 115' ' ' TRP . . . . . 0.572 ' CD1' HD22 ' A' ' 24' ' ' LEU . 63.9 m95 -51.89 -55.39 20.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 107.988 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 116' ' ' ILE . . . . . 0.634 HD11 ' HB3' ' A' ' 92' ' ' PHE . 21.5 mt -44.59 -27.49 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 0.0 109.242 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 117' ' ' THR . . . . . 0.417 ' O ' ' HB2' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -90.29 -43.98 10.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.11 . . . . 0.0 110.397 -179.981 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 118' ' ' ILE . . . . . 0.645 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -59.18 -62.41 1.04 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.506 1.129 . . . . 0.0 109.33 179.991 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.645 ' N ' HG22 ' A' ' 118' ' ' ILE . 77.8 mt -51.58 -52.95 43.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.452 1.095 . . . . 0.0 109.305 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 120' ' ' ASN . . . . . 0.455 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 20.8 m-20 -51.25 -50.92 58.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 109.332 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . 0.465 ' HB3' ' CD1' ' A' ' 18' ' ' ILE . 6.1 mptt -45.89 -64.55 0.71 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 122' ' ' ILE . . . . . 0.584 HG21 HD12 ' A' ' 75' ' ' LEU . 4.2 mp -55.43 -36.84 42.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.455 1.097 . . . . 0.0 109.25 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 123' ' ' LEU . . . . . 0.594 HD11 ' HB3' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -59.97 -60.1 4.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 109.288 -179.932 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 7.0 mt-30 -62.29 -43.93 97.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.449 1.093 . . . . 0.0 110.295 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 125' ' ' LEU . . . . . 0.45 HD22 HD11 ' A' ' 18' ' ' ILE . 6.0 mp -62.32 -34.06 75.89 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.536 1.147 . . . . 0.0 109.323 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 126' ' ' ASN . . . . . 0.459 ' ND2' HG22 ' A' ' 122' ' ' ILE . 2.5 m-20 -60.73 -33.2 72.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.535 1.147 . . . . 0.0 109.365 179.949 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -69.11 -39.41 78.96 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.472 1.107 . . . . 0.0 110.965 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -79.47 -24.77 42.15 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.511 1.132 . . . . 0.0 110.294 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.55 1.156 . . . . 0.0 109.316 179.979 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . 0.864 ' N ' ' HH ' ' A' ' 55' ' ' TYR . 1.2 mt . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.273 -0.64 . . . . 0.0 109.273 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . 0.884 ' HA ' HD23 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 167.45 171.29 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.534 1.147 . . . . 0.0 110.368 179.961 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.551 ' HG2' ' CZ2' ' A' ' 115' ' ' TRP . 0.0 OUTLIER -179.55 145.51 0.24 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 109.297 179.964 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . 0.416 ' N ' ' HG3' ' A' ' 20' ' ' LYS . 18.5 p-80 -153.82 128.89 9.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 109.578 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -175.54 162.91 32.47 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.543 1.152 . . . . 0.0 110.985 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' TRP . . . . . 0.411 ' CE3' ' HG2' ' A' ' 42' ' ' ARG . 81.7 m95 -73.48 119.44 17.71 Favored 'General case' 0 C--N 1.325 -0.465 0 N-CA-C 108.048 -1.093 . . . . 0.0 108.048 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.47 ' HB3' ' CD1' ' A' ' 45' ' ' PHE . 3.1 tp -122.55 172.5 8.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.279 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . 0.446 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 55.2 m-85 -122.8 104.17 9.11 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 110.985 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 18.4 ttpp -75.34 156.05 35.91 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . 0.415 ' N ' ' O ' ' A' ' 103' ' ' LEU . . . . . . . . 0 CA--C 1.53 0.97 0 O-C-N 124.484 1.115 . . . . 0.0 111.005 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.446 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 0.0 OUTLIER -82.94 122.72 28.64 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.107 . . . . 0.0 110.274 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -133.4 164.04 28.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 110.295 179.942 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 44' ' ' PHE . . . . . 0.558 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 58.8 t80 -97.23 101.36 12.9 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.526 1.141 . . . . 0.0 111.019 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 45' ' ' PHE . . . . . 0.47 ' CD1' ' HB3' ' A' ' 24' ' ' LEU . 29.4 m-85 -84.2 111.82 19.71 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.132 . . . . 0.0 111.016 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 46' ' ' HIS . . . . . 0.48 ' ND1' HD12 ' A' ' 65' ' ' ILE . 3.2 t-160 -109.3 129.24 55.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.139 . . . . 0.0 109.584 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . 0.884 HD23 ' HA ' ' A' ' 19' ' ' THR . 41.4 tp -98.02 134.45 41.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.447 1.092 . . . . 0.0 109.295 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 48' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -137.23 143.53 34.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.367 179.949 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . 0.586 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 42.0 tt0 -93.18 111.44 23.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.45 1.094 . . . . 0.0 110.297 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.531 HD22 ' O ' ' A' ' 54' ' ' SER . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.272 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . 0.531 ' O ' HD22 ' A' ' 50' ' ' LEU . 6.6 t . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.074 -0.343 . . . . 0.0 110.074 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 55' ' ' TYR . . . . . 0.864 ' HH ' ' N ' ' A' ' 18' ' ' ILE . 3.1 m-85 -109.73 159.05 17.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.149 . . . . 0.0 110.992 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . 0.451 ' CG ' HD21 ' A' ' 50' ' ' LEU . 7.3 m-20 -146.1 131.21 18.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 109.323 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.518 HD23 HD13 ' A' ' 73' ' ' ILE . 26.6 tp -91.72 101.67 14.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 1.4 m-20 -105.15 122.46 45.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.325 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 59' ' ' PHE . . . . . 0.534 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 19.0 p90 -107.04 136.58 46.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 110.985 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 60' ' ' TYR . . . . . 0.637 ' CG ' HG22 ' A' ' 65' ' ' ILE . 8.7 m-85 -113.57 158.64 20.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 111.023 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 1.2 ttmt -55.57 -36.18 66.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.339 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -135.75 -178.65 5.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 179.959 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 63' ' ' GLU . . . . . 0.62 ' O ' HG23 ' A' ' 65' ' ' ILE . 33.0 mt-10 -66.28 -42.95 87.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 110.359 179.91 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 51.6 mttt -60.09 98.31 0.06 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.441 1.088 . . . . 0.0 109.345 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . 0.637 HG22 ' CG ' ' A' ' 60' ' ' TYR . 0.4 OUTLIER -89.81 -142.5 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 -179.97 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . 0.497 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.4 t 85.3 -46.61 0.07 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 109.998 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 28.4 mttt -73.51 -171.15 0.94 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.305 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -69.88 127.11 92.69 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 110.255 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 174.54 12.61 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.487 1.782 . . . . 0.0 111.03 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . 0.522 ' HB2' ' CD2' ' A' ' 59' ' ' PHE . 0.1 OUTLIER -90.04 -25.68 20.68 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.48 1.113 . . . . 0.0 109.272 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.534 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . 175.54 162.13 26.17 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.525 1.14 . . . . 0.0 110.974 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . 0.406 ' HA ' ' O ' ' A' ' 57' ' ' LEU . 0.5 OUTLIER -137.63 123.85 20.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 0.758 . . . . 0.0 110.029 179.962 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 73' ' ' ILE . . . . . 0.577 HG12 ' CD2' ' A' ' 102' ' ' TYR . 3.4 mt -80.34 126.04 39.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 0.0 109.327 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 3.5 m-30 -75.79 77.45 2.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 111.03 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 75' ' ' LEU . . . . . 0.552 HD23 HG22 ' A' ' 73' ' ' ILE . 7.8 mt -53.04 -21.88 5.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 0.0 109.268 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 13.6 t70 -68.46 -22.81 64.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.268 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 67.9 m -107.77 -19.5 13.51 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.138 . . . . 0.0 109.999 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . 0.728 ' SG ' HD21 ' A' ' 123' ' ' LEU . 42.2 t -50.86 121.46 5.99 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 108.323 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 79' ' ' MET . . . . . 0.412 ' N ' ' O ' ' A' ' 95' ' ' LYS . 2.1 mtt -80.0 -28.52 39.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.149 . . . . 0.0 111.024 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 153.11 156.34 7.54 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.492 1.12 . . . . 0.0 111.007 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.758 HG22 HD12 ' A' ' 94' ' ' LEU . 40.4 t -87.11 139.95 16.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.44 0.729 . . . . 0.0 109.322 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . 0.603 HG22 ' O ' ' A' ' 93' ' ' GLU . 17.6 m -112.85 170.09 4.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 109.349 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 34.7 mt-30 -104.98 137.0 43.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 0.0 110.29 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 84' ' ' ASN . . . . . 0.542 ' O ' ' HB3' ' A' ' 91' ' ' ALA . 3.3 t30 -150.05 85.65 1.41 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.528 1.142 . . . . 0.0 109.294 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 8.2 p30 -94.83 26.75 3.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.319 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 5.7 mmmt -89.3 -53.95 4.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.113 . . . . 0.0 109.301 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . 0.552 HG23 ' N ' ' A' ' 88' ' ' ARG . 16.5 m -72.03 -54.64 16.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.546 1.154 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 88' ' ' ARG . . . . . 0.992 ' HB3' ' HB2' ' A' ' 91' ' ' ALA . 5.9 ttm180 -132.17 129.69 40.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.438 1.086 . . . . 0.0 110.319 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . 0.455 ' C ' ' O ' ' A' ' 88' ' ' ARG . 0.1 OUTLIER -34.11 -37.59 0.05 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.1 . . . . 0.0 110.289 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 90' ' ' PHE . . . . . 0.439 ' N ' ' O ' ' A' ' 88' ' ' ARG . 13.9 m-85 -124.24 64.17 1.08 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 110.983 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 91' ' ' ALA . . . . . 0.992 ' HB2' ' HB3' ' A' ' 88' ' ' ARG . . . -118.1 128.66 54.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.342 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . 0.545 ' CZ ' ' HB3' ' A' ' 104' ' ' LEU . 1.4 p90 -128.57 141.3 51.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 110.974 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 93' ' ' GLU . . . . . 0.603 ' O ' HG22 ' A' ' 82' ' ' VAL . 4.6 tt0 -99.35 142.14 31.22 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.513 1.133 . . . . 0.0 110.311 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . 0.758 HD12 HG22 ' A' ' 81' ' ' VAL . 1.8 mm? -100.33 110.75 22.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.516 1.135 . . . . 0.0 109.255 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . 0.412 ' O ' ' N ' ' A' ' 79' ' ' MET . 9.2 mmtt -81.84 120.87 25.73 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 109.314 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 31.2 mmm -111.73 166.99 10.7 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 1.153 . . . . 0.0 110.996 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -93.9 -15.21 25.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 110.321 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 98' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 99' ' ' LYS . 1.0 OUTLIER -86.47 42.96 1.03 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 109.303 179.976 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 99' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 98' ' ' ASP . 6.6 mttt 39.49 61.88 1.29 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.279 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 100' ' ' SER . . . . . . . . . . . . . 1.5 m -167.74 163.56 14.25 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 110.018 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . 0.45 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.3 OUTLIER -163.3 143.78 9.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.474 1.109 . . . . 0.0 109.998 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . 0.676 ' HB2' HD23 ' A' ' 94' ' ' LEU . 57.8 m-85 -103.82 154.76 19.23 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.529 1.143 . . . . 0.0 110.968 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 103' ' ' LEU . . . . . 0.415 ' O ' ' N ' ' A' ' 27' ' ' GLY . 25.9 tp -110.93 94.8 5.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.131 . . . . 0.0 109.329 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . 0.545 ' HB3' ' CZ ' ' A' ' 92' ' ' PHE . 5.9 mp -93.62 157.84 15.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.105 . . . . 0.0 109.309 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -160.82 132.56 5.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.53 1.144 . . . . 0.0 109.301 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 106' ' ' ALA . . . . . 0.744 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -105.13 177.71 4.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 0.0 109.329 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 57.6 t0 -90.37 -41.46 11.48 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 109.272 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 20.1 m -115.9 142.62 46.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.996 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 109' ' ' GLU . . . . . 0.444 ' O ' ' HB3' ' A' ' 112' ' ' MET . 1.3 pm0 -39.83 -50.43 2.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.457 1.098 . . . . 0.0 110.325 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.635 HG13 ' H ' ' A' ' 111' ' ' GLU . 0.7 OUTLIER -50.57 -66.64 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.517 1.135 . . . . 0.0 109.318 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . 0.744 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 1.9 mt-10 -44.91 -29.58 0.84 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.275 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 112' ' ' MET . . . . . 0.552 ' HB2' ' HB3' ' A' ' 106' ' ' ALA . 2.5 ttp -82.72 -33.37 27.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 0.0 110.965 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 113' ' ' GLU . . . . . 0.468 ' N ' ' O ' ' A' ' 110' ' ' VAL . 8.0 pt-20 -81.2 -37.64 28.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.496 1.123 . . . . 0.0 110.3 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -47.94 -47.6 32.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 110.337 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 115' ' ' TRP . . . . . 0.551 ' CZ2' ' HG2' ' A' ' 20' ' ' LYS . 90.0 m95 -71.11 -56.8 5.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 108.037 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 116' ' ' ILE . . . . . 0.445 ' O ' ' ND2' ' A' ' 120' ' ' ASN . 19.2 mt -40.49 -30.35 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.315 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 117' ' ' THR . . . . . 0.431 ' N ' ' C ' ' A' ' 115' ' ' TRP . 0.9 OUTLIER -88.71 -53.28 4.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 0.0 110.371 -179.996 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 118' ' ' ILE . . . . . 0.748 HG22 HD12 ' A' ' 119' ' ' LEU . 1.0 OUTLIER -51.97 -53.76 16.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.542 1.151 . . . . 0.0 109.317 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.748 HD12 HG22 ' A' ' 118' ' ' ILE . 7.7 mp -53.2 -58.49 6.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 109.284 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 120' ' ' ASN . . . . . 0.445 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 34.9 m-20 -54.24 -38.96 66.33 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.345 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . 0.424 ' HB2' ' O ' ' A' ' 117' ' ' THR . 9.4 tptt -53.46 -55.03 28.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.133 . . . . 0.0 109.286 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 122' ' ' ILE . . . . . 0.644 HD12 ' O ' ' A' ' 118' ' ' ILE . 3.6 mp -64.18 -36.05 75.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 109.296 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 123' ' ' LEU . . . . . 0.728 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -70.86 -18.75 62.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.324 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 124' ' ' GLN . . . . . 0.443 ' N ' ' O ' ' A' ' 120' ' ' ASN . 44.6 mt-30 -93.75 -26.18 17.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 110.317 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 125' ' ' LEU . . . . . 0.459 ' CD2' HD11 ' A' ' 18' ' ' ILE . 0.7 OUTLIER -92.21 -47.12 7.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.113 . . . . 0.0 109.257 -179.948 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 126' ' ' ASN . . . . . 0.495 ' ND2' ' HA ' ' A' ' 123' ' ' LEU . 40.3 p-10 -49.26 -33.96 14.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 127' ' ' PHE . . . . . 0.495 ' N ' ' OD1' ' A' ' 126' ' ' ASN . 1.9 t80 -66.19 -42.11 89.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.127 . . . . 0.0 110.999 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 -79.96 -26.75 39.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.102 . . . . 0.0 110.315 -180.0 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.553 1.158 . . . . 0.0 109.313 179.957 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . 0.776 ' N ' ' HH ' ' A' ' 55' ' ' TYR . 1.1 mt . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . 0.807 ' HA ' HD23 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 169.92 170.87 0.06 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.502 1.126 . . . . 0.0 110.392 -179.979 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.558 ' HG2' ' CZ2' ' A' ' 115' ' ' TRP . 0.0 OUTLIER -179.25 142.78 0.19 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.322 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . 0.435 ' N ' ' HG3' ' A' ' 20' ' ' LYS . 46.1 p-80 -143.24 140.62 30.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.607 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 162.3 167.12 22.26 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.513 1.133 . . . . 0.0 111.031 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 71.3 m95 -82.41 155.14 24.83 Favored 'General case' 0 C--N 1.324 -0.507 0 N-CA-C 108.005 -1.109 . . . . 0.0 108.005 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.682 HD11 ' CD1' ' A' ' 115' ' ' TRP . 8.8 mt -147.22 -176.71 5.33 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.572 1.17 . . . . 0.0 109.3 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . 0.756 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 29.0 m-85 -129.72 84.79 2.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.102 . . . . 0.0 110.941 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.428 ' HG2' ' N ' ' A' ' 27' ' ' GLY . 0.9 OUTLIER -82.81 142.31 31.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.276 179.993 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . 0.428 ' N ' ' HG2' ' A' ' 26' ' ' LYS . . . . . . . . 0 CA--C 1.53 1.0 0 O-C-N 124.466 1.103 . . . . 0.0 111.053 179.953 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 1.9 tmtt? . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.241 -0.651 . . . . 0.0 109.241 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.468 ' HB2' ' CE1' ' A' ' 25' ' ' TYR . 6.8 ttt180 -84.93 125.8 32.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.573 1.17 . . . . 0.0 110.282 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 2.5 mtm-85 -149.36 153.4 37.36 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 0.0 110.29 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 44' ' ' PHE . . . . . 0.406 ' O ' ' HA ' ' A' ' 59' ' ' PHE . 32.2 t80 -78.99 139.63 38.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 110.96 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 45' ' ' PHE . . . . . . . . . . . . . 11.6 m-85 -128.36 111.47 13.37 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 110.964 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 46' ' ' HIS . . . . . 0.499 ' ND1' HD12 ' A' ' 65' ' ' ILE . 1.6 t-160 -110.25 130.35 55.56 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.43 1.082 . . . . 0.0 109.557 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . 0.807 HD23 ' HA ' ' A' ' 19' ' ' THR . 57.3 tp -87.92 130.47 34.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 0.0 109.303 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 48' ' ' ILE . . . . . 0.442 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -136.25 144.62 32.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 -179.972 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . 0.574 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 25.1 tt0 -91.84 118.18 30.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 0.0 110.284 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.778 HD21 ' CG ' ' A' ' 56' ' ' ASN . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 0.0 109.306 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 73.9 m . . . . . 0 N--CA 1.452 -0.348 0 N-CA-C 110.002 -0.37 . . . . 0.0 110.002 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 55' ' ' TYR . . . . . 0.776 ' HH ' ' N ' ' A' ' 18' ' ' ILE . 2.0 m-85 -121.71 142.38 50.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 110.971 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . 0.778 ' CG ' HD21 ' A' ' 50' ' ' LEU . 13.1 m-20 -133.54 132.48 40.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.28 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.403 ' O ' ' HA ' ' A' ' 72' ' ' SER . 33.7 tp -92.31 102.86 15.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.454 1.096 . . . . 0.0 109.327 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 5.5 m-20 -97.57 135.32 39.57 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.138 . . . . 0.0 109.324 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 59' ' ' PHE . . . . . 0.511 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 30.7 p90 -115.89 142.73 46.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.109 . . . . 0.0 111.01 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 60' ' ' TYR . . . . . 0.466 ' CD1' HG22 ' A' ' 65' ' ' ILE . 15.4 m-85 -121.86 166.36 14.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.462 1.101 . . . . 0.0 110.962 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 1.2 ttpt -71.42 -29.52 64.99 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.118 . . . . 0.0 109.321 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 2.2 p30 -134.57 172.73 12.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 109.316 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 63' ' ' GLU . . . . . 0.612 ' O ' HG23 ' A' ' 65' ' ' ILE . 15.1 mt-10 -64.64 -37.32 87.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 110.297 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 45.3 mttt -60.89 97.99 0.06 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 109.317 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . 0.612 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.5 OUTLIER -91.8 -141.7 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.14 . . . . 0.0 109.354 179.961 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . 0.439 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.1 t 81.67 -55.03 0.26 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.46 1.1 . . . . 0.0 110.056 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 14.3 mttt -63.76 -163.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.112 . . . . 0.0 109.319 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -81.26 127.23 74.57 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 110.301 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -178.72 4.37 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.467 1.772 . . . . 0.0 110.959 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . 0.503 ' HB2' ' CE2' ' A' ' 59' ' ' PHE . 5.2 mmtt -93.5 -18.61 22.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.112 . . . . 0.0 109.33 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.511 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . 175.88 -154.46 17.31 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.456 1.098 . . . . 0.0 111.028 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . 0.403 ' HA ' ' O ' ' A' ' 57' ' ' LEU . 34.8 t -173.21 169.23 4.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.445 0.733 . . . . 0.0 109.963 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 73' ' ' ILE . . . . . 0.85 HG22 HD23 ' A' ' 75' ' ' LEU . 2.8 mt -120.4 123.81 71.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.451 1.095 . . . . 0.0 109.304 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 13.7 m-85 -76.73 79.24 3.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 111.012 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 75' ' ' LEU . . . . . 0.85 HD23 HG22 ' A' ' 73' ' ' ILE . 18.5 mt -53.75 -30.29 43.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.323 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 4.5 p-10 -63.54 -23.01 67.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.477 1.111 . . . . 0.0 109.283 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 4.8 m -104.05 -32.76 9.05 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.146 . . . . 0.0 110.028 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . 0.532 ' HB3' HD11 ' A' ' 123' ' ' LEU . 7.7 t -43.63 133.7 4.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.13 . . . . 0.0 108.278 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 3.8 mtp -86.74 -37.15 18.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 111.011 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . 0.722 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 166.7 178.72 39.44 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.518 1.136 . . . . 0.0 110.992 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.496 HG22 ' CD1' ' A' ' 94' ' ' LEU . 5.5 t -108.37 126.72 65.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.537 0.786 . . . . 0.0 109.285 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . 0.644 HG22 ' O ' ' A' ' 93' ' ' GLU . 27.4 m -98.92 165.34 2.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.522 1.139 . . . . 0.0 109.295 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 6.1 mt-30 -107.12 133.24 52.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.464 1.102 . . . . 0.0 110.296 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 84' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -123.93 -170.64 2.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.152 . . . . 0.0 109.306 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 1.9 t-20 173.92 -34.76 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 109.314 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 14.0 mmtt -51.23 -23.9 3.87 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.137 . . . . 0.0 109.267 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . 0.565 HG23 ' N ' ' A' ' 88' ' ' ARG . 11.1 m -99.42 -54.32 6.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 109.321 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 88' ' ' ARG . . . . . 0.662 ' HB3' ' HB2' ' A' ' 91' ' ' ALA . 1.8 ttm180 -147.84 131.92 17.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 110.31 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . 0.462 ' C ' ' O ' ' A' ' 88' ' ' ARG . 0.1 OUTLIER -34.18 -46.67 0.26 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 110.3 -179.992 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 90' ' ' PHE . . . . . 0.456 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 3.4 m-85 -115.04 78.39 1.16 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 111.015 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 91' ' ' ALA . . . . . 0.662 ' HB2' ' HB3' ' A' ' 88' ' ' ARG . . . -135.83 130.34 33.79 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.27 -179.943 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . 0.561 ' CE2' ' HB2' ' A' ' 104' ' ' LEU . 8.2 p90 -129.59 136.8 50.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.566 1.166 . . . . 0.0 111.026 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 93' ' ' GLU . . . . . 0.644 ' O ' HG22 ' A' ' 82' ' ' VAL . 1.9 tt0 -98.87 142.05 30.88 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.136 . . . . 0.0 110.276 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . 0.994 HD11 ' CD2' ' A' ' 119' ' ' LEU . 2.9 mm? -97.82 104.13 16.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 109.325 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 14.5 mmtt -74.01 108.79 7.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.154 . . . . 0.0 109.34 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 96' ' ' MET . . . . . 0.577 ' HG3' ' CE2' ' A' ' 102' ' ' TYR . 79.5 mmm -98.31 161.17 13.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 110.938 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -93.63 -14.57 26.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.436 1.085 . . . . 0.0 110.245 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 56.2 m-20 -86.94 44.89 1.21 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.14 . . . . 0.0 109.329 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 99' ' ' LYS . . . . . 0.403 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.4 OUTLIER 41.49 80.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.112 . . . . 0.0 109.285 -179.99 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 100' ' ' SER . . . . . 0.403 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 5.6 t 166.22 170.43 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 109.963 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . 0.426 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 1.8 p -165.11 138.91 4.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 109.997 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . 0.577 ' CE2' ' HG3' ' A' ' 96' ' ' MET . 10.8 m-85 -101.96 123.79 46.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 111.037 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -85.17 95.35 9.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.473 1.108 . . . . 0.0 109.273 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . 0.561 ' HB2' ' CE2' ' A' ' 92' ' ' PHE . 80.7 mt -91.97 160.1 15.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.11 . . . . 0.0 109.319 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . 0.756 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -162.94 143.36 9.39 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 0.0 109.304 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 106' ' ' ALA . . . . . 0.805 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -109.15 169.71 8.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 109.308 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 30.6 m-20 -82.66 -15.92 50.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 109.327 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 73.4 m -144.71 163.88 32.66 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.116 . . . . 0.0 109.981 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 109' ' ' GLU . . . . . 0.401 ' O ' ' HB3' ' A' ' 112' ' ' MET . 15.1 pt-20 -55.84 -44.84 78.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.68 HG13 ' H ' ' A' ' 111' ' ' GLU . 5.4 p -55.76 -61.81 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 109.318 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . 0.805 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 13.3 mt-10 -54.05 -18.77 3.93 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 110.315 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 112' ' ' MET . . . . . 0.456 ' SD ' ' HA ' ' A' ' 90' ' ' PHE . 3.0 ttp -90.54 -32.67 16.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.138 . . . . 0.0 111.019 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 113' ' ' GLU . . . . . 0.401 ' HG2' ' O ' ' A' ' 110' ' ' VAL . 6.3 pt-20 -84.72 -34.5 22.91 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.467 1.104 . . . . 0.0 110.281 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 114' ' ' GLU . . . . . 0.409 ' HG3' ' O ' ' A' ' 110' ' ' VAL . 1.8 mt-10 -52.58 -56.93 11.86 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.438 1.086 . . . . 0.0 110.263 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 115' ' ' TRP . . . . . 0.682 ' CD1' HD11 ' A' ' 24' ' ' LEU . 92.7 m95 -65.41 -56.34 13.06 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 108.017 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 116' ' ' ILE . . . . . 0.454 ' C ' ' O ' ' A' ' 115' ' ' TRP . 4.9 mt -36.06 -34.93 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.525 1.141 . . . . 0.0 109.366 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 117' ' ' THR . . . . . 0.612 ' O ' ' N ' ' A' ' 121' ' ' LYS . 1.0 OUTLIER -81.83 -66.84 0.84 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 110.43 179.937 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 118' ' ' ILE . . . . . 0.834 ' O ' HD12 ' A' ' 122' ' ' ILE . 1.2 mp -39.23 -50.29 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.994 ' CD2' HD11 ' A' ' 94' ' ' LEU . 2.6 mp -54.56 -64.49 0.82 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.298 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 120' ' ' ASN . . . . . 0.588 ' OD1' ' C ' ' A' ' 120' ' ' ASN . 18.4 p30 -63.76 -10.41 19.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.446 1.091 . . . . 0.0 109.314 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . 0.612 ' N ' ' O ' ' A' ' 117' ' ' THR . 4.3 tptt -75.32 -56.54 4.62 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.327 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 122' ' ' ILE . . . . . 0.834 HD12 ' O ' ' A' ' 118' ' ' ILE . 4.6 mp -68.35 -33.17 58.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.507 1.129 . . . . 0.0 109.325 179.948 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 123' ' ' LEU . . . . . 0.722 HD23 ' HA2' ' A' ' 80' ' ' GLY . 0.0 OUTLIER -57.63 -59.52 5.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.456 1.097 . . . . 0.0 109.332 179.998 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 5.3 mm-40 -61.11 -44.22 97.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 110.321 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 125' ' ' LEU . . . . . 0.532 ' CD2' HD11 ' A' ' 18' ' ' ILE . 5.1 mp -60.81 -37.68 82.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 126' ' ' ASN . . . . . 0.442 ' N ' ' O ' ' A' ' 122' ' ' ILE . 2.4 m-20 -61.91 -38.12 87.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 18.1 t80 -68.09 -45.59 73.31 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.465 1.103 . . . . 0.0 111.004 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 4.8 mt-10 -67.49 -23.65 65.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 0.0 110.329 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 109.307 179.986 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . 0.756 HG22 ' H ' ' A' ' 19' ' ' THR . 1.6 mt . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . 0.819 ' HA ' HD23 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 170.07 169.49 0.06 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.145 . . . . 0.0 110.418 -179.999 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.522 ' HE3' ' CE2' ' A' ' 115' ' ' TRP . 45.6 tttp -177.31 166.57 2.32 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 19.1 p-80 -154.7 158.9 40.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.598 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 147.75 179.7 23.96 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.477 1.11 . . . . 0.0 111.035 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' TRP . . . . . 0.432 ' CH2' ' HA ' ' A' ' 62' ' ' ASP . 17.8 m95 -110.58 116.74 31.89 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.042 -1.096 . . . . 0.0 108.042 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.911 HD11 ' CD1' ' A' ' 115' ' ' TRP . 5.9 mt -104.14 -177.32 3.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.307 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . 0.833 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 22.0 m-85 -119.37 95.35 4.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.137 . . . . 0.0 110.994 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.5 ttpt -83.44 155.01 23.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.443 1.089 . . . . 0.0 109.311 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.005 0 O-C-N 124.522 1.138 . . . . 0.0 111.016 -179.995 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.449 ' HA ' ' O ' ' A' ' 24' ' ' LEU . 12.2 ttp180 -93.54 132.14 38.12 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.547 1.155 . . . . 0.0 110.321 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 2.4 mpp_? -143.74 154.16 43.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.527 1.142 . . . . 0.0 110.261 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 44' ' ' PHE . . . . . 0.564 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 12.2 t80 -82.83 100.68 10.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 110.997 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 45' ' ' PHE . . . . . 1.047 ' CD2' HD11 ' A' ' 57' ' ' LEU . 5.0 m-85 -74.6 104.98 5.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.483 1.115 . . . . 0.0 110.985 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 46' ' ' HIS . . . . . 0.47 ' O ' HD22 ' A' ' 57' ' ' LEU . 4.7 t-160 -109.18 121.46 45.2 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.522 1.139 . . . . 0.0 109.589 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . 0.819 HD23 ' HA ' ' A' ' 19' ' ' THR . 45.3 tp -93.29 136.39 33.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 109.304 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 48' ' ' ILE . . . . . 0.442 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -143.92 146.24 21.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.27 -179.993 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . 0.524 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 52.5 tt0 -81.64 134.31 35.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 110.302 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.615 HD23 ' C ' ' A' ' 54' ' ' SER . 1.6 mm? . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.302 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . 0.615 ' C ' HD23 ' A' ' 50' ' ' LEU . 73.7 m . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.021 -0.362 . . . . 0.0 110.021 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 55' ' ' TYR . . . . . 0.726 ' HH ' ' N ' ' A' ' 18' ' ' ILE . 1.5 m-30 -123.21 161.39 24.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 110.97 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . 0.606 ' ND2' HD11 ' A' ' 50' ' ' LEU . 7.8 m-20 -152.63 123.72 7.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.33 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 1.047 HD11 ' CD2' ' A' ' 45' ' ' PHE . 1.5 tm? -91.52 102.1 14.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 0.0 109.242 -179.936 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 3.4 m-20 -102.26 119.52 38.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.277 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 59' ' ' PHE . . . . . 0.557 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 28.2 p90 -100.63 136.17 40.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 111.037 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 60' ' ' TYR . . . . . 0.651 ' CG ' HG22 ' A' ' 65' ' ' ILE . 32.2 m-85 -113.56 175.91 5.25 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 111.003 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . 0.404 ' HB3' ' CE ' ' A' ' 70' ' ' LYS . 0.0 OUTLIER -75.47 -28.66 59.32 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.516 1.135 . . . . 0.0 109.313 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 62' ' ' ASP . . . . . 0.432 ' HA ' ' CH2' ' A' ' 23' ' ' TRP . 0.2 OUTLIER -141.43 -173.85 3.87 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.345 179.957 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 63' ' ' GLU . . . . . 0.564 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 2.2 mt-10 -73.97 -42.78 59.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 110.305 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 22.3 mttm -61.22 86.53 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.53 1.144 . . . . 0.0 109.275 -179.93 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . 0.651 HG22 ' CG ' ' A' ' 60' ' ' TYR . 0.3 OUTLIER -77.25 -137.2 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.479 1.112 . . . . 0.0 109.319 179.976 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . 0.44 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 3.8 t 81.95 -50.28 0.23 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 110.002 179.945 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 17.8 mmtp -67.54 -168.27 0.08 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 109.254 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 32.5 mt-10 -74.34 127.12 88.2 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.563 1.164 . . . . 0.0 110.305 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 150.06 37.65 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.515 1.798 . . . . 0.0 111.043 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . 0.418 ' HB2' ' CD1' ' A' ' 59' ' ' PHE . 0.8 OUTLIER -62.91 -30.4 71.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 0.0 109.31 179.97 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.557 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -174.55 174.57 46.62 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.514 1.133 . . . . 0.0 111.048 -179.962 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -141.93 145.19 34.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 0.753 . . . . 0.0 110.004 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 73' ' ' ILE . . . . . 0.755 HD12 HD12 ' A' ' 57' ' ' LEU . 42.1 mt -106.38 105.67 19.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 109.297 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 26.1 m-85 -68.48 74.93 0.26 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 111.057 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 75' ' ' LEU . . . . . 0.729 HD23 HG22 ' A' ' 73' ' ' ILE . 10.8 mt -50.67 -29.91 12.31 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 109.321 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 57.1 t0 -57.89 -23.32 52.67 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 109.318 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 5.1 m -107.87 -34.18 7.01 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 0.0 109.983 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . 0.76 ' SG ' HD21 ' A' ' 123' ' ' LEU . 37.8 t -41.76 134.33 2.55 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.522 1.139 . . . . 0.0 108.266 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 1.9 mtp -89.62 -42.45 11.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 111.014 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . 0.454 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 172.46 172.38 38.18 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.465 1.103 . . . . 0.0 111.023 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.825 HG22 HD13 ' A' ' 94' ' ' LEU . 4.7 t -105.54 126.02 60.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.501 0.765 . . . . 0.0 109.308 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . 0.655 HG22 ' O ' ' A' ' 93' ' ' GLU . 28.1 m -101.13 168.37 1.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 109.265 -179.936 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 56.6 mt-30 -100.52 130.17 46.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.11 . . . . 0.0 110.265 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 84' ' ' ASN . . . . . 0.42 ' O ' ' O ' ' A' ' 91' ' ' ALA . 0.9 OUTLIER -142.31 72.72 1.38 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.322 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 50.8 p-10 -91.99 31.27 1.27 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 109.328 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 11.7 mmmt -97.82 -53.82 3.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.152 . . . . 0.0 109.253 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . 0.862 HG23 ' H ' ' A' ' 88' ' ' ARG . 1.9 m -59.0 -86.13 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 0.0 109.271 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 88' ' ' ARG . . . . . 0.862 ' H ' HG23 ' A' ' 87' ' ' VAL . 0.5 OUTLIER -103.78 175.03 5.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 110.3 -179.975 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . 0.42 ' HB3' ' CD2' ' A' ' 90' ' ' PHE . 22.5 mtt180 -75.26 115.24 14.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 110.319 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 90' ' ' PHE . . . . . 0.425 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 14.5 m-85 66.45 64.28 0.51 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 111.008 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 91' ' ' ALA . . . . . 0.42 ' O ' ' O ' ' A' ' 84' ' ' ASN . . . -121.0 132.06 54.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 109.334 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . 0.625 ' CD1' ' N ' ' A' ' 92' ' ' PHE . 0.3 OUTLIER -125.1 144.0 50.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 110.99 -179.951 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 93' ' ' GLU . . . . . 0.655 ' O ' HG22 ' A' ' 82' ' ' VAL . 7.4 tt0 -99.48 141.73 31.89 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 110.34 179.938 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . 0.825 HD13 HG22 ' A' ' 81' ' ' VAL . 0.7 OUTLIER -100.9 110.88 22.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 109.263 -179.96 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 8.3 mmtt -79.86 107.64 12.8 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.472 1.108 . . . . 0.0 109.346 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 68.9 mmm -97.5 162.83 13.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 111.013 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -94.78 -13.32 25.74 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.256 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -85.71 44.87 1.15 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 0.0 109.304 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 99' ' ' LYS . . . . . . . . . . . . . 2.1 mmtt 41.66 76.09 0.08 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 100' ' ' SER . . . . . . . . . . . . . 6.3 t 168.49 171.11 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.98 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . 0.42 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.3 OUTLIER -164.47 139.48 5.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 110.014 179.94 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . 0.51 ' CE2' HG23 ' A' ' 73' ' ' ILE . 55.9 m-85 -90.38 179.97 5.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.1 . . . . 0.0 110.981 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 16.7 tp -144.46 94.7 2.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.452 1.095 . . . . 0.0 109.331 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . 0.818 HD22 ' HZ ' ' A' ' 45' ' ' PHE . 1.2 mt -94.36 165.18 12.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.106 . . . . 0.0 109.287 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . 0.833 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -163.98 128.9 2.84 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 0.0 109.28 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 106' ' ' ALA . . . . . 0.808 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -99.7 167.65 10.43 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.479 1.112 . . . . 0.0 109.322 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 30.5 t70 -76.49 -36.15 57.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.27 -179.958 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 33.3 m -123.62 150.51 44.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.16 . . . . 0.0 110.032 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 109' ' ' GLU . . . . . . . . . . . . . 1.4 pm0 -46.2 -38.16 8.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 110.274 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.597 HG13 ' H ' ' A' ' 111' ' ' GLU . 6.9 p -60.48 -59.34 4.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.133 . . . . 0.0 109.264 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . 0.808 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 5.2 mt-10 -56.19 -16.6 5.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 110.315 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 112' ' ' MET . . . . . 0.501 ' O ' HD12 ' A' ' 116' ' ' ILE . 4.4 ttp -90.58 -33.52 15.85 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.563 1.164 . . . . 0.0 111.013 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 113' ' ' GLU . . . . . 0.412 ' HG2' ' O ' ' A' ' 110' ' ' VAL . 8.2 pt-20 -83.81 -34.64 24.67 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.474 1.109 . . . . 0.0 110.267 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -52.17 -62.13 1.83 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.52 1.137 . . . . 0.0 110.285 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 115' ' ' TRP . . . . . 0.911 ' CD1' HD11 ' A' ' 24' ' ' LEU . 92.1 m95 -58.27 -53.66 55.82 Favored 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 108.001 -1.111 . . . . 0.0 108.001 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 116' ' ' ILE . . . . . 0.546 HD11 ' HB3' ' A' ' 92' ' ' PHE . 40.5 mt -44.99 -26.49 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.496 1.122 . . . . 0.0 109.268 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 117' ' ' THR . . . . . 0.452 ' O ' ' HB2' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -88.74 -46.41 9.01 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.524 1.14 . . . . 0.0 110.387 179.989 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 118' ' ' ILE . . . . . 0.677 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -58.05 -65.91 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 109.297 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.677 ' N ' HG22 ' A' ' 118' ' ' ILE . 79.8 mt -46.44 -50.63 16.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.15 . . . . 0.0 109.345 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 120' ' ' ASN . . . . . 0.47 ' OD1' HG23 ' A' ' 81' ' ' VAL . 27.0 m-20 -57.15 -51.85 67.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.153 . . . . 0.0 109.29 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . 0.452 ' HB2' ' O ' ' A' ' 117' ' ' THR . 4.8 tptt -41.19 -69.29 0.14 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.327 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 122' ' ' ILE . . . . . 0.652 ' H ' HD12 ' A' ' 122' ' ' ILE . 4.5 mp -50.12 -40.92 17.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.547 1.154 . . . . 0.0 109.307 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 123' ' ' LEU . . . . . 0.76 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -61.05 -32.27 71.9 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 109.355 179.983 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 124' ' ' GLN . . . . . 0.463 ' N ' ' O ' ' A' ' 120' ' ' ASN . 0.0 OUTLIER -86.96 -34.73 19.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.122 . . . . 0.0 110.285 179.966 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 125' ' ' LEU . . . . . 0.467 HD23 ' N ' ' A' ' 125' ' ' LEU . 5.4 mt -72.83 -31.54 64.85 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.123 . . . . 0.0 109.284 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 -61.82 -31.73 71.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 109.337 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.2 t80 -70.29 -41.47 73.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.125 . . . . 0.0 110.993 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 5.8 mt-10 -80.49 -23.78 39.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.442 1.089 . . . . 0.0 110.266 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.544 1.153 . . . . 0.0 109.295 -179.991 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . 0.755 HD11 HD12 ' A' ' 125' ' ' LEU . 3.4 mt . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . 0.903 ' HA ' HD12 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 166.73 170.32 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 110.4 -179.969 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.583 ' HG2' ' CZ3' ' A' ' 115' ' ' TRP . 0.0 OUTLIER -178.9 176.84 0.89 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.123 . . . . 0.0 109.295 -179.988 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . 0.614 ' CD2' ' O ' ' A' ' 45' ' ' PHE . 0.0 OUTLIER -149.36 -177.62 5.95 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.453 1.095 . . . . 0.0 109.611 179.959 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 137.95 142.08 4.29 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.546 1.154 . . . . 0.0 110.993 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 30.2 m95 -71.41 115.95 11.18 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.508 HD21 ' HZ ' ' A' ' 92' ' ' PHE . 1.0 OUTLIER -113.26 165.82 12.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 109.291 179.983 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . 0.553 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 18.5 m-85 -113.55 101.72 9.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 110.999 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 8.4 ttpt -76.08 153.61 36.22 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.484 1.115 . . . . 0.0 109.337 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.977 0 O-C-N 124.516 1.135 . . . . 0.0 111.001 -179.967 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 15.2 mmtt . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.553 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 9.9 ttt180 -106.11 124.56 49.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 110.272 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 5.5 mtt-85 -137.98 153.33 49.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 110.3 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 44' ' ' PHE . . . . . 0.61 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 3.4 t80 -69.12 117.96 11.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 0.0 110.999 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 45' ' ' PHE . . . . . 0.699 ' HD2' HD21 ' A' ' 57' ' ' LEU . 3.1 m-85 -93.42 114.19 26.54 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 111.018 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 46' ' ' HIS . . . . . 0.564 ' HB2' ' CE1' ' A' ' 21' ' ' HIS . 15.7 t-160 -102.44 136.25 42.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.572 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . 0.903 HD12 ' HA ' ' A' ' 19' ' ' THR . 2.6 tm? -111.35 130.31 55.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 109.301 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 48' ' ' ILE . . . . . 0.632 ' N ' HD13 ' A' ' 47' ' ' LEU . 0.2 OUTLIER -142.34 148.91 19.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.113 . . . . 0.0 109.317 179.964 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . 0.578 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 42.0 tt0 -91.52 115.04 27.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.266 -179.945 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.652 HD21 ' ND2' ' A' ' 56' ' ' ASN . 1.5 mt . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 109.274 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . 0.569 ' C ' HD12 ' A' ' 50' ' ' LEU . 14.7 m . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.995 -0.372 . . . . 0.0 109.995 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 55' ' ' TYR . . . . . 0.843 ' CD2' HD11 ' A' ' 47' ' ' LEU . 3.3 m-85 -111.05 171.56 7.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.48 1.113 . . . . 0.0 111.019 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . 0.652 ' ND2' HD21 ' A' ' 50' ' ' LEU . 4.2 m-20 -153.51 129.11 10.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.299 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.699 HD21 ' HD2' ' A' ' 45' ' ' PHE . 19.5 tp -90.21 100.66 13.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.539 1.149 . . . . 0.0 109.303 179.955 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 58' ' ' ASN . . . . . 0.416 ' ND2' ' CG2' ' A' ' 48' ' ' ILE . 1.9 m-20 -102.59 112.34 25.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 0.0 109.292 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 59' ' ' PHE . . . . . 0.568 ' CE1' ' HB2' ' A' ' 70' ' ' LYS . 39.2 p90 -99.95 130.59 46.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.992 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 60' ' ' TYR . . . . . 0.596 ' CG ' HG22 ' A' ' 65' ' ' ILE . 16.5 m-85 -107.89 159.42 16.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 110.975 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 2.8 tttt -59.54 -41.4 89.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 109.273 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 2.5 p30 -127.74 179.12 5.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 63' ' ' GLU . . . . . 0.61 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 0.5 OUTLIER -65.42 -42.44 92.51 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 0.0 110.317 179.961 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 19.2 mttm -60.55 95.25 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.285 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . 0.599 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.4 OUTLIER -86.21 -141.88 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 109.325 179.997 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . 0.474 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.6 t 83.09 -51.35 0.16 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.116 . . . . 0.0 109.974 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 6.6 mmtp -64.7 -168.93 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.349 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 9.1 mt-10 -72.11 128.61 88.89 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 110.258 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 160.7 39.77 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.494 1.786 . . . . 0.0 110.984 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . 0.568 ' HB2' ' CE1' ' A' ' 59' ' ' PHE . 0.1 OUTLIER -77.54 -31.06 53.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 109.311 -179.999 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.556 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -175.86 169.45 42.12 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.498 1.124 . . . . 0.0 111.015 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 3.3 m -141.94 157.6 44.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 0.756 . . . . 0.0 110.033 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 73' ' ' ILE . . . . . 0.781 HG22 HD23 ' A' ' 75' ' ' LEU . 5.5 mt -118.2 127.77 75.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 109.315 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 6.4 m-85 -81.03 76.18 7.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 0.0 110.995 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 75' ' ' LEU . . . . . 0.781 HD23 HG22 ' A' ' 73' ' ' ILE . 8.3 mt -48.21 -41.53 27.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 109.341 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 5.0 p-10 -50.25 -24.49 2.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.281 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 4.6 m -100.79 -31.21 11.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.109 . . . . 0.0 109.962 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . 0.607 ' SG ' HD21 ' A' ' 123' ' ' LEU . 36.6 t -45.08 119.81 2.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 108.275 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 11.8 mtp -79.94 -27.93 39.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 111.006 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 163.17 169.38 26.53 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.555 1.159 . . . . 0.0 111.003 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.446 HG22 HD12 ' A' ' 94' ' ' LEU . 40.2 t -107.2 126.77 63.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.487 0.757 . . . . 0.0 109.27 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . 0.609 HG22 ' O ' ' A' ' 93' ' ' GLU . 21.9 m -99.37 170.29 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.43 1.081 . . . . 0.0 109.296 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 24.0 mt-30 -103.27 144.42 31.37 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 110.324 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 84' ' ' ASN . . . . . . . . . . . . . 23.2 t30 -146.25 143.47 29.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.561 1.163 . . . . 0.0 109.277 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -156.39 25.74 0.35 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 109.288 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 5.4 mptt -96.87 -41.88 8.22 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.138 . . . . 0.0 109.316 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 87.9 t -79.63 -83.42 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 0.0 109.298 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -109.36 164.59 12.35 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.446 1.091 . . . . 0.0 110.3 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . 0.515 ' HD3' ' CE2' ' A' ' 90' ' ' PHE . 1.6 mtt85 -72.06 128.21 35.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 110.313 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 90' ' ' PHE . . . . . 0.56 ' CE1' ' HB3' ' A' ' 109' ' ' GLU . 41.4 m-85 60.72 66.56 0.91 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.484 1.115 . . . . 0.0 110.968 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -122.58 147.01 46.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.426 1.079 . . . . 0.0 109.299 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . 0.621 ' HB3' HD11 ' A' ' 116' ' ' ILE . 0.7 OUTLIER -137.28 140.96 41.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.149 . . . . 0.0 111.0 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 93' ' ' GLU . . . . . 0.609 ' O ' HG22 ' A' ' 82' ' ' VAL . 1.0 OUTLIER -98.96 139.27 34.85 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.468 1.105 . . . . 0.0 110.333 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . 0.768 HD21 HD22 ' A' ' 104' ' ' LEU . 2.6 mm? -93.66 106.04 18.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 109.323 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 15.1 mmtt -77.58 98.5 5.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.127 . . . . 0.0 109.312 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 58.2 mmm -88.43 169.54 11.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 111.014 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -101.05 -12.85 18.52 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.497 1.123 . . . . 0.0 110.329 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -86.44 44.41 1.14 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.476 1.11 . . . . 0.0 109.283 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 99' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 41.22 63.78 1.15 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 109.318 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 100' ' ' SER . . . . . . . . . . . . . 39.8 m -171.98 166.86 6.24 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 110.005 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . 0.444 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.3 OUTLIER -162.92 133.46 4.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 109.998 179.962 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . 0.525 ' CD2' HG12 ' A' ' 73' ' ' ILE . 48.3 m-85 -96.71 144.95 26.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.138 . . . . 0.0 110.97 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 18.0 tp -99.52 94.27 6.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 109.257 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . 0.768 HD22 HD21 ' A' ' 94' ' ' LEU . 4.2 mp -91.46 149.42 21.71 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 109.32 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -157.12 133.22 9.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 0.0 109.292 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 106' ' ' ALA . . . . . 0.802 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -102.11 -179.96 4.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 109.278 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 6.2 t0 -90.14 -25.56 20.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.302 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 26.8 t -137.25 153.86 50.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.969 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 109' ' ' GLU . . . . . 0.56 ' HB3' ' CE1' ' A' ' 90' ' ' PHE . 0.1 OUTLIER -47.09 -44.06 20.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 110.265 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.713 HG13 ' H ' ' A' ' 111' ' ' GLU . 3.2 p -54.18 -63.46 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.275 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . 0.802 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 3.8 mt-10 -53.28 -19.32 3.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.552 1.157 . . . . 0.0 110.301 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 112' ' ' MET . . . . . 0.432 ' SD ' ' HA ' ' A' ' 90' ' ' PHE . 1.5 ttp -90.46 -31.41 16.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 111.056 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 113' ' ' GLU . . . . . 0.445 ' N ' ' O ' ' A' ' 109' ' ' GLU . 6.4 pt-20 -87.02 -36.72 18.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 110.312 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -47.99 -55.8 9.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 110.295 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 115' ' ' TRP . . . . . 0.583 ' CZ3' ' HG2' ' A' ' 20' ' ' LYS . 90.0 m95 -63.78 -57.46 9.85 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 107.998 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 116' ' ' ILE . . . . . 0.621 HD11 ' HB3' ' A' ' 92' ' ' PHE . 24.7 mt -40.85 -30.0 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 109.294 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 117' ' ' THR . . . . . 0.444 ' O ' ' HB2' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -84.76 -46.48 11.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 110.4 179.976 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 118' ' ' ILE . . . . . 0.702 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.9 OUTLIER -62.33 -66.95 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.28 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.702 ' N ' HG22 ' A' ' 118' ' ' ILE . 69.1 mt -42.68 -58.18 2.42 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 0.0 109.316 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 120' ' ' ASN . . . . . 0.444 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 76.4 m-20 -51.22 -42.04 60.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.28 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . 0.698 ' HD3' HD13 ' A' ' 18' ' ' ILE . 1.2 tttt -50.05 -73.25 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 109.31 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 122' ' ' ILE . . . . . 0.737 HG21 ' HB2' ' A' ' 55' ' ' TYR . 4.8 mp -47.46 -37.31 4.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 109.299 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 123' ' ' LEU . . . . . 0.607 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -61.22 -37.97 84.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.138 . . . . 0.0 109.292 -179.982 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 124' ' ' GLN . . . . . 0.435 ' N ' ' O ' ' A' ' 121' ' ' LYS . 27.5 mm-40 -87.45 -27.98 22.37 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 110.283 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 125' ' ' LEU . . . . . 0.755 HD12 HD11 ' A' ' 18' ' ' ILE . 4.7 mt -82.12 -15.28 53.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.445 1.091 . . . . 0.0 109.269 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 126' ' ' ASN . . . . . 0.512 ' ND2' HG22 ' A' ' 122' ' ' ILE . 3.3 m-20 -79.95 -28.15 39.68 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.476 1.11 . . . . 0.0 109.323 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -72.25 -40.86 67.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 111.006 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -73.9 -24.87 59.77 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.147 . . . . 0.0 110.344 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 -179.984 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . 0.557 ' N ' ' HH ' ' A' ' 55' ' ' TYR . 7.3 mt . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . 0.833 ' HA ' HD12 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 168.93 172.07 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 110.384 -179.965 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.465 ' N ' ' OG1' ' A' ' 19' ' ' THR . 2.1 ttmt 179.62 170.99 1.04 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . 0.711 ' CD2' ' CZ ' ' A' ' 44' ' ' PHE . 0.1 OUTLIER -155.31 -176.94 6.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 109.636 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 133.26 165.65 11.18 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.533 1.146 . . . . 0.0 110.989 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' TRP . . . . . 0.485 ' HB3' ' CG ' ' A' ' 42' ' ' ARG . 74.9 m95 -88.34 117.96 27.62 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.019 -1.104 . . . . 0.0 108.019 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.713 HD23 HD13 ' A' ' 104' ' ' LEU . 0.4 OUTLIER -110.56 176.29 5.1 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 109.308 -179.985 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . 0.528 ' CZ ' ' HB2' ' A' ' 42' ' ' ARG . 37.5 m-85 -122.29 98.85 6.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.161 . . . . 0.0 111.031 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -78.08 154.64 31.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 109.311 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.01 0 O-C-N 124.53 1.144 . . . . 0.0 111.035 179.959 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.528 ' HB2' ' CZ ' ' A' ' 25' ' ' TYR . 1.6 ttt180 -108.08 118.42 36.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 110.287 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -125.48 158.27 34.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.113 . . . . 0.0 110.318 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 44' ' ' PHE . . . . . 0.711 ' CZ ' ' CD2' ' A' ' 21' ' ' HIS . 4.7 t80 -80.69 123.65 28.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.143 . . . . 0.0 110.971 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 45' ' ' PHE . . . . . 0.591 ' CD1' ' HB2' ' A' ' 24' ' ' LEU . 16.0 m-85 -101.21 114.43 28.39 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 110.998 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 46' ' ' HIS . . . . . 0.599 ' CD2' ' CE1' ' A' ' 21' ' ' HIS . 14.8 t-160 -99.86 138.54 36.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.633 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . 0.833 HD12 ' HA ' ' A' ' 19' ' ' THR . 2.2 tm? -114.64 128.7 56.46 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.504 1.128 . . . . 0.0 109.327 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 48' ' ' ILE . . . . . 0.525 ' N ' HD13 ' A' ' 47' ' ' LEU . 0.1 OUTLIER -140.24 152.71 21.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.289 -179.961 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . 0.577 ' HB2' ' CE2' ' A' ' 55' ' ' TYR . 41.2 tt0 -98.85 112.71 24.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 110.311 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.668 HD21 ' OD1' ' A' ' 56' ' ' ASN . 1.3 mm? . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.32 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 9.4 p . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.989 -0.374 . . . . 0.0 109.989 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 55' ' ' TYR . . . . . 0.904 ' HB2' HG21 ' A' ' 122' ' ' ILE . 17.9 m-85 -130.15 148.51 52.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 111.022 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . 0.668 ' OD1' HD21 ' A' ' 50' ' ' LEU . 5.3 m-20 -134.36 127.65 32.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 109.315 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.608 HD23 ' CD1' ' A' ' 73' ' ' ILE . 43.9 tp -92.26 101.13 13.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.32 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 58' ' ' ASN . . . . . 0.4 ' O ' ' N ' ' A' ' 46' ' ' HIS . 3.3 m-20 -102.45 123.9 47.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 109.334 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 59' ' ' PHE . . . . . 0.579 ' CE2' ' HB2' ' A' ' 70' ' ' LYS . 26.8 p90 -107.36 137.09 46.05 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.141 . . . . 0.0 110.97 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 60' ' ' TYR . . . . . 0.623 ' CD1' HG22 ' A' ' 65' ' ' ILE . 14.3 m-85 -114.81 162.95 16.19 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.153 . . . . 0.0 111.002 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 2.0 ttpp -66.79 -31.97 72.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -130.86 179.32 6.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 109.285 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 63' ' ' GLU . . . . . 0.6 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 1.7 mt-10 -69.71 -36.19 75.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.555 1.159 . . . . 0.0 110.305 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.99 98.1 0.2 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.538 1.148 . . . . 0.0 109.295 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . 0.623 HG22 ' CD1' ' A' ' 60' ' ' TYR . 0.3 OUTLIER -88.59 -138.0 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 109.277 -179.977 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 6.6 t 77.6 -55.36 0.52 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 109.98 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 9.2 mmtt -62.28 -167.41 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.46 1.1 . . . . 0.0 109.28 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -75.87 124.95 88.75 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 110.291 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 170.05 21.27 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.509 1.794 . . . . 0.0 110.964 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . 0.579 ' HB2' ' CE2' ' A' ' 59' ' ' PHE . 0.0 OUTLIER -79.15 -32.12 44.22 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.307 -179.987 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.478 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -175.1 175.53 47.12 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.442 1.089 . . . . 0.0 111.028 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.2 p -142.64 156.07 45.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 0.735 . . . . 0.0 110.009 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 73' ' ' ILE . . . . . 0.807 HG22 HD23 ' A' ' 75' ' ' LEU . 8.6 mt -112.84 113.57 44.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.122 . . . . 0.0 109.309 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 3.7 m-85 -69.36 77.16 0.39 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.984 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 75' ' ' LEU . . . . . 0.807 HD23 HG22 ' A' ' 73' ' ' ILE . 3.2 mt -51.29 -26.8 7.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 19.1 t70 -61.53 -23.17 65.75 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 58.3 m -104.49 -35.85 7.74 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.551 1.157 . . . . 0.0 109.99 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . 0.845 ' SG ' HD21 ' A' ' 123' ' ' LEU . 48.8 t -42.77 119.36 1.45 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.438 1.086 . . . . 0.0 108.276 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -80.54 -44.87 18.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 0.0 110.989 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . 0.432 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 179.86 162.05 28.14 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.446 1.091 . . . . 0.0 110.992 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.775 HG22 ' CD1' ' A' ' 94' ' ' LEU . 45.4 t -94.38 132.08 39.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.494 0.761 . . . . 0.0 109.318 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . 0.803 HG22 ' O ' ' A' ' 93' ' ' GLU . 12.9 m -98.61 169.08 1.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.126 . . . . 0.0 109.297 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 14.1 mt-30 -109.35 135.48 50.34 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.505 1.128 . . . . 0.0 110.296 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 84' ' ' ASN . . . . . 0.45 ' CB ' ' O ' ' A' ' 91' ' ' ALA . 1.8 t30 -118.37 -159.81 0.77 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 109.31 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 6.9 p-10 169.58 -31.89 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.29 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 8.9 mmtt -54.37 -57.28 11.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 109.28 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . 0.806 HG21 HD21 ' A' ' 103' ' ' LEU . 60.0 t -56.08 -71.89 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.525 1.141 . . . . 0.0 109.311 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 88' ' ' ARG . . . . . 0.431 ' NH1' ' HA ' ' A' ' 107' ' ' ASP . 0.0 OUTLIER -128.65 173.6 10.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 0.0 110.317 179.971 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -69.47 -21.21 63.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.118 . . . . 0.0 110.328 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 90' ' ' PHE . . . . . 0.428 ' CE1' ' HB3' ' A' ' 109' ' ' GLU . 22.6 m-85 -139.75 69.72 1.36 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 110.997 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 91' ' ' ALA . . . . . 0.45 ' O ' ' CB ' ' A' ' 84' ' ' ASN . . . -125.54 134.41 52.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.372 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . 0.589 ' CE2' ' HB2' ' A' ' 104' ' ' LEU . 48.2 p90 -127.91 139.42 52.61 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.491 1.119 . . . . 0.0 110.978 -179.943 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 93' ' ' GLU . . . . . 0.803 ' O ' HG22 ' A' ' 82' ' ' VAL . 3.6 tt0 -99.01 144.12 28.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.104 . . . . 0.0 110.271 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . 0.775 ' CD1' HG22 ' A' ' 81' ' ' VAL . 1.8 mm? -101.71 126.59 48.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.484 1.115 . . . . 0.0 109.32 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 22.5 mmtt -99.46 123.57 43.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 109.292 -179.944 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -95.03 -176.29 3.79 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 110.999 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 97' ' ' GLN . . . . . 0.407 ' HG2' ' N ' ' A' ' 98' ' ' ASP . 0.7 OUTLIER -115.05 -53.34 2.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 110.325 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 98' ' ' ASP . . . . . 0.407 ' N ' ' HG2' ' A' ' 97' ' ' GLN . 5.5 t0 -119.95 34.25 5.29 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.495 1.122 . . . . 0.0 109.291 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 99' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -139.3 -112.05 0.15 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.113 . . . . 0.0 109.344 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 100' ' ' SER . . . . . . . . . . . . . 48.2 t -148.37 -125.38 0.05 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 0.0 110.012 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . 0.553 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.1 OUTLIER -161.6 128.44 3.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 110.0 179.98 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . 0.56 ' CE2' HG12 ' A' ' 73' ' ' ILE . 37.5 m-85 -96.15 155.49 16.74 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 110.998 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 103' ' ' LEU . . . . . 0.806 HD21 HG21 ' A' ' 87' ' ' VAL . 57.6 tp -113.53 95.85 5.57 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 109.304 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . 0.713 HD13 HD23 ' A' ' 24' ' ' LEU . 42.7 mt -97.32 143.91 27.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -148.22 129.01 14.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.439 1.087 . . . . 0.0 109.289 179.953 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 106' ' ' ALA . . . . . 0.662 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -100.66 171.71 7.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.298 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 107' ' ' ASP . . . . . 0.431 ' HA ' ' NH1' ' A' ' 88' ' ' ARG . 2.6 t70 -83.77 -32.46 25.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.232 -179.951 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 75.3 m -122.73 149.48 44.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 109.977 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 109' ' ' GLU . . . . . 0.431 ' O ' ' N ' ' A' ' 113' ' ' GLU . 16.3 pt-20 -48.71 -41.02 30.54 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 110.289 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.748 HG13 ' H ' ' A' ' 111' ' ' GLU . 2.9 p -54.31 -64.66 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 109.285 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . 0.748 ' H ' HG13 ' A' ' 110' ' ' VAL . 5.9 mt-10 -50.2 -22.63 1.8 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.549 1.156 . . . . 0.0 110.256 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 112' ' ' MET . . . . . 0.6 ' O ' HD12 ' A' ' 116' ' ' ILE . 2.4 ttp -87.68 -32.73 19.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 110.999 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 113' ' ' GLU . . . . . 0.431 ' N ' ' O ' ' A' ' 109' ' ' GLU . 10.9 pt-20 -84.13 -37.64 21.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 110.281 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -50.13 -69.82 0.1 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.434 1.084 . . . . 0.0 110.301 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 115' ' ' TRP . . . . . 0.466 ' CD1' HD21 ' A' ' 24' ' ' LEU . 80.4 m95 -48.2 -53.44 16.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 108.0 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 116' ' ' ILE . . . . . 0.6 HD12 ' O ' ' A' ' 112' ' ' MET . 23.2 mt -41.45 -38.49 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.122 . . . . 0.0 109.27 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 117' ' ' THR . . . . . 0.44 ' O ' ' N ' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -81.51 -43.86 18.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.101 . . . . 0.0 110.412 -179.978 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 118' ' ' ILE . . . . . 0.623 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.8 OUTLIER -59.05 -60.85 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.152 . . . . 0.0 109.287 -179.968 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.666 ' O ' HD22 ' A' ' 123' ' ' LEU . 78.0 mt -53.89 -42.05 68.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 109.336 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 120' ' ' ASN . . . . . 0.45 ' HA ' ' HB2' ' A' ' 123' ' ' LEU . 53.2 m-20 -66.19 -33.25 75.34 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.348 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . 0.44 ' N ' ' O ' ' A' ' 117' ' ' THR . 5.3 tptt -60.21 -61.13 2.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.521 1.138 . . . . 0.0 109.34 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 122' ' ' ILE . . . . . 0.904 HG21 ' HB2' ' A' ' 55' ' ' TYR . 4.0 mp -62.72 -32.13 54.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.11 . . . . 0.0 109.301 179.96 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 123' ' ' LEU . . . . . 0.845 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -63.72 -50.96 67.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.298 -179.986 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 35.7 mt-30 -70.56 -35.84 73.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 110.327 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 125' ' ' LEU . . . . . 0.4 HD13 ' O ' ' A' ' 121' ' ' LYS . 0.7 OUTLIER -71.16 -33.67 70.24 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 126' ' ' ASN . . . . . 0.415 ' N ' ' O ' ' A' ' 122' ' ' ILE . 2.3 m-20 -59.47 -34.98 73.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.274 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.2 t80 -67.71 -39.13 84.39 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 0.0 111.018 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -80.8 -25.3 37.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 110.317 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 109.275 -179.989 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . 0.829 ' N ' ' HH ' ' A' ' 55' ' ' TYR . 1.4 mt . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . 0.751 ' H ' HG22 ' A' ' 18' ' ' ILE . 0.0 OUTLIER 170.91 165.66 0.08 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 110.423 -179.95 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.452 ' HE2' ' CB ' ' A' ' 114' ' ' GLU . 8.1 ttpp -178.51 163.36 1.54 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.463 1.102 . . . . 0.0 109.308 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 22.2 p-80 -154.61 166.07 34.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.561 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 144.68 158.69 7.73 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.559 1.162 . . . . 0.0 110.996 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' TRP . . . . . 0.546 ' CZ2' ' HG3' ' A' ' 63' ' ' GLU . 77.3 m95 -71.27 131.66 43.8 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 108.014 -1.106 . . . . 0.0 108.014 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.568 ' HB3' ' CD1' ' A' ' 45' ' ' PHE . 2.5 tp -132.21 165.0 25.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.418 1.073 . . . . 0.0 109.285 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . 0.441 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 35.0 m-85 -116.74 111.62 20.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 110.983 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -81.2 154.13 26.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 109.306 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.945 0 O-C-N 124.474 1.109 . . . . 0.0 111.028 -179.983 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.441 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 0.5 OUTLIER -90.03 131.66 35.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.29 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 5.4 mtt-85 -149.72 153.88 37.63 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 110.294 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 44' ' ' PHE . . . . . 0.552 ' CE1' ' HG2' ' A' ' 63' ' ' GLU . 39.5 t80 -83.18 124.04 30.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.12 . . . . 0.0 111.005 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 45' ' ' PHE . . . . . 0.568 ' CD1' ' HB3' ' A' ' 24' ' ' LEU . 18.4 m-85 -109.53 114.48 28.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 111.025 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 46' ' ' HIS . . . . . 0.609 ' ND1' HD12 ' A' ' 65' ' ' ILE . 1.7 t-160 -118.4 121.44 40.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.139 . . . . 0.0 109.626 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . 0.676 HD21 ' HD2' ' A' ' 55' ' ' TYR . 65.8 tp -81.05 137.44 36.03 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.496 1.122 . . . . 0.0 109.317 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 48' ' ' ILE . . . . . 0.421 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -140.73 143.83 28.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.356 179.943 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . 0.589 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 50.8 tt0 -83.24 133.36 35.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 110.266 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.64 HD11 ' ND2' ' A' ' 56' ' ' ASN . 1.6 mm? . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 109.287 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . 0.568 ' C ' HD23 ' A' ' 50' ' ' LEU . 11.3 p . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.993 -0.373 . . . . 0.0 109.993 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 55' ' ' TYR . . . . . 0.829 ' HH ' ' N ' ' A' ' 18' ' ' ILE . 2.0 m-85 -122.26 161.14 23.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.44 1.088 . . . . 0.0 111.03 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . 0.64 ' ND2' HD11 ' A' ' 50' ' ' LEU . 6.7 m-20 -149.29 129.93 14.05 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.524 1.14 . . . . 0.0 109.336 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 35.4 tp -92.24 103.63 16.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.541 1.151 . . . . 0.0 109.285 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 58' ' ' ASN . . . . . 0.404 ' ND2' HG21 ' A' ' 48' ' ' ILE . 2.9 m-20 -98.65 120.66 39.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 109.283 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 59' ' ' PHE . . . . . 0.561 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 24.9 p90 -101.67 128.66 47.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.998 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 60' ' ' TYR . . . . . . . . . . . . . 56.0 m-85 -106.87 168.0 9.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.538 1.149 . . . . 0.0 110.955 -179.947 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 1.9 pttp -72.11 -32.28 66.82 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.13 . . . . 0.0 109.316 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 10.5 m-20 -140.5 173.83 11.12 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 63' ' ' GLU . . . . . 0.816 ' O ' HG23 ' A' ' 65' ' ' ILE . 35.3 mt-10 -52.91 -63.29 1.19 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 110.288 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.443 ' C ' ' O ' ' A' ' 63' ' ' GLU . 0.1 OUTLIER -37.55 102.28 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.132 . . . . 0.0 109.327 -179.987 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . 0.816 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.5 OUTLIER -95.91 -143.11 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.5 1.125 . . . . 0.0 109.27 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 6.8 t 77.02 -54.14 0.56 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.496 1.122 . . . . 0.0 109.991 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 34.8 mmtt -58.82 -168.6 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.517 1.136 . . . . 0.0 109.306 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 36.4 mt-10 -76.87 121.47 84.84 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 110.347 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 152.58 41.05 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.484 1.781 . . . . 0.0 110.961 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . 0.493 ' HB2' ' CD2' ' A' ' 59' ' ' PHE . 0.1 OUTLIER -59.35 -31.55 69.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.554 1.159 . . . . 0.0 109.266 -179.945 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . 0.561 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -178.35 170.16 42.13 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.505 1.128 . . . . 0.0 110.993 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -135.12 129.96 34.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 0.768 . . . . 0.0 109.981 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 73' ' ' ILE . . . . . 0.898 HG22 HD23 ' A' ' 75' ' ' LEU . 18.0 mt -82.97 128.5 38.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.308 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -83.37 76.13 9.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 110.961 -179.955 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 75' ' ' LEU . . . . . 0.898 HD23 HG22 ' A' ' 73' ' ' ILE . 2.9 mt -51.14 -30.08 15.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.542 1.151 . . . . 0.0 109.301 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 10.7 t0 -60.87 -20.09 61.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 0.0 109.251 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . 0.447 ' O ' ' C ' ' A' ' 78' ' ' CYS . 12.0 m -105.22 -38.16 6.63 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.535 1.147 . . . . 0.0 110.007 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . 0.604 ' SG ' HD21 ' A' ' 123' ' ' LEU . 26.8 t -38.37 141.51 0.24 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.493 1.121 . . . . 0.0 108.344 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 2.0 mtp -97.02 -36.78 10.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.115 . . . . 0.0 111.046 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 167.35 171.27 33.2 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.446 1.091 . . . . 0.0 110.997 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.405 HG11 ' HA ' ' A' ' 116' ' ' ILE . 16.5 t -102.75 140.32 21.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.464 0.744 . . . . 0.0 109.312 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . 0.537 HG22 ' O ' ' A' ' 93' ' ' GLU . 30.8 m -117.74 164.36 14.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 0.0 109.298 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 27.7 mt-30 -99.44 120.64 39.95 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.475 1.109 . . . . 0.0 110.281 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 84' ' ' ASN . . . . . . . . . . . . . 1.9 t30 -123.04 88.24 2.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.548 1.155 . . . . 0.0 109.291 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 13.5 p30 -94.72 34.71 1.3 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.296 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 1.8 mppt? -101.52 -68.1 0.83 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.273 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . 0.57 HG23 ' N ' ' A' ' 88' ' ' ARG . 28.1 m -55.84 -58.41 5.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 0.0 109.25 -179.947 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 88' ' ' ARG . . . . . 0.57 ' N ' HG23 ' A' ' 87' ' ' VAL . 0.0 OUTLIER -130.18 147.03 51.86 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.13 . . . . 0.0 110.292 -179.977 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 2.6 mmt180 -49.28 -33.51 13.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 110.293 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 90' ' ' PHE . . . . . 0.441 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 21.8 m-85 -128.07 73.03 1.44 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 110.986 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -133.02 129.94 38.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.507 1.129 . . . . 0.0 109.291 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . 0.584 ' CD1' ' O ' ' A' ' 104' ' ' LEU . 2.0 p90 -121.8 143.2 49.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.112 . . . . 0.0 110.991 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 93' ' ' GLU . . . . . 0.537 ' O ' HG22 ' A' ' 82' ' ' VAL . 10.4 tt0 -99.24 141.78 31.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.568 1.168 . . . . 0.0 110.296 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . 0.817 HD11 HD23 ' A' ' 119' ' ' LEU . 1.9 mm? -100.59 107.11 18.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.278 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 11.6 mmtt -76.41 104.15 6.78 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.489 1.118 . . . . 0.0 109.325 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -91.52 168.61 11.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 111.01 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -102.62 -14.95 16.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 110.312 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -87.45 44.17 1.16 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.31 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 99' ' ' LYS . . . . . 0.492 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.7 OUTLIER 44.77 86.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 109.309 -179.991 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 100' ' ' SER . . . . . 0.492 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 2.2 t 159.9 174.51 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.125 . . . . 0.0 109.998 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . 0.433 ' CB ' ' OE2' ' A' ' 93' ' ' GLU . 0.3 OUTLIER -164.68 138.86 5.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 109.97 -179.997 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . 0.637 ' HB2' HD23 ' A' ' 94' ' ' LEU . 42.5 m-85 -97.08 166.77 11.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 110.995 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -128.88 100.13 5.56 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.518 1.136 . . . . 0.0 109.3 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . 0.584 ' O ' ' CD1' ' A' ' 92' ' ' PHE . 4.8 mp -103.85 122.55 45.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 109.283 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -127.14 134.81 50.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.324 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 106' ' ' ALA . . . . . 0.811 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -100.73 -179.65 4.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.577 1.173 . . . . 0.0 109.315 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 2.9 t0 -89.47 -28.88 19.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 109.296 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 70.5 m -129.92 155.01 46.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 110.023 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 109' ' ' GLU . . . . . 0.473 ' O ' ' N ' ' A' ' 113' ' ' GLU . 3.7 pt-20 -48.67 -49.5 37.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.575 1.172 . . . . 0.0 110.345 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.755 HG13 ' H ' ' A' ' 111' ' ' GLU . 2.2 p -51.9 -65.83 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 0.0 109.299 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . 0.811 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 3.4 mt-10 -47.83 -25.42 1.28 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.446 1.091 . . . . 0.0 110.29 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 112' ' ' MET . . . . . 0.441 ' SD ' ' HA ' ' A' ' 90' ' ' PHE . 1.7 ttp -86.41 -33.36 20.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 111.007 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 113' ' ' GLU . . . . . 0.473 ' N ' ' O ' ' A' ' 109' ' ' GLU . 5.4 pt-20 -80.55 -37.46 31.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.141 . . . . 0.0 110.355 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 114' ' ' GLU . . . . . 0.452 ' CB ' ' HE2' ' A' ' 20' ' ' LYS . 3.5 mt-10 -48.76 -59.62 3.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 110.305 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 115' ' ' TRP . . . . . 0.466 ' O ' ' N ' ' A' ' 117' ' ' THR . 92.8 m95 -59.8 -54.79 42.1 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.565 1.166 . . . . 0.0 107.993 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 116' ' ' ILE . . . . . 0.45 ' C ' ' O ' ' A' ' 115' ' ' TRP . 3.6 mt -37.09 -32.68 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 109.266 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 117' ' ' THR . . . . . 0.587 ' O ' ' N ' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -86.44 -65.54 1.0 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 110.389 -179.986 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 118' ' ' ILE . . . . . 0.664 HG22 HD12 ' A' ' 119' ' ' LEU . 1.1 mp -40.09 -46.88 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.553 1.158 . . . . 0.0 109.268 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.817 HD23 HD11 ' A' ' 94' ' ' LEU . 4.4 mp -59.03 -69.43 0.2 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.311 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 120' ' ' ASN . . . . . 0.56 ' OD1' ' C ' ' A' ' 120' ' ' ASN . 21.9 p30 -56.4 -15.42 4.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 109.309 -179.957 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . 0.587 ' N ' ' O ' ' A' ' 117' ' ' THR . 10.9 tptt -72.19 -60.31 2.29 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.521 1.138 . . . . 0.0 109.291 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 122' ' ' ILE . . . . . 0.66 HD12 ' O ' ' A' ' 118' ' ' ILE . 3.2 mp -61.15 -41.06 87.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 0.0 109.314 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 123' ' ' LEU . . . . . 0.604 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -52.0 -32.71 35.02 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 0.0 109.305 179.932 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -84.49 -33.14 23.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 0.0 110.281 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 125' ' ' LEU . . . . . 0.67 ' CD1' HD11 ' A' ' 18' ' ' ILE . 3.3 mt -72.84 -32.26 65.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 1.2 m-20 -63.01 -32.82 74.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 1.5 t80 -68.28 -38.23 81.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 111.001 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 6.0 mt-10 -82.65 -23.67 34.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 110.336 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 109.318 179.983 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' ILE . . . . . 0.878 ' N ' ' HH ' ' A' ' 55' ' ' TYR . 1.5 mt . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' THR . . . . . 0.741 ' H ' HG22 ' A' ' 18' ' ' ILE . 0.0 OUTLIER 169.87 167.05 0.06 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 110.426 179.977 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.538 ' HG2' ' CH2' ' A' ' 115' ' ' TRP . 0.0 OUTLIER 179.22 144.48 0.15 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.321 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' HIS . . . . . 0.807 ' CD2' ' CZ ' ' A' ' 44' ' ' PHE . 0.1 OUTLIER -150.22 145.31 26.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.128 . . . . 0.0 109.595 -179.981 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 170.56 175.34 39.22 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.483 1.114 . . . . 0.0 110.992 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' TRP . . . . . 0.453 ' HB3' ' CD ' ' A' ' 42' ' ' ARG . 74.2 m95 -96.43 106.64 18.91 Favored 'General case' 0 C--N 1.324 -0.506 0 N-CA-C 108.05 -1.092 . . . . 0.0 108.05 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.853 HD11 ' CD1' ' A' ' 115' ' ' TRP . 8.4 mt -103.0 -177.07 3.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 109.296 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . 0.819 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 18.3 m-85 -124.42 94.11 4.11 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 110.96 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -77.71 155.56 31.2 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.128 . . . . 0.0 109.301 179.955 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.983 0 O-C-N 124.503 1.127 . . . . 0.0 111.037 179.967 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . 0.439 ' O ' ' HA ' ' A' ' 25' ' ' TYR . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.453 ' CD ' ' HB3' ' A' ' 23' ' ' TRP . 0.0 OUTLIER -114.93 136.3 53.26 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 1.1 . . . . 0.0 110.304 179.979 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . 0.408 ' O ' ' HA ' ' A' ' 23' ' ' TRP . 0.0 OUTLIER -149.02 164.2 35.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 110.303 -179.989 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 44' ' ' PHE . . . . . 0.807 ' CZ ' ' CD2' ' A' ' 21' ' ' HIS . 4.2 t80 -90.87 130.35 36.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 110.999 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 45' ' ' PHE . . . . . 0.626 ' O ' ' CD2' ' A' ' 21' ' ' HIS . 16.5 m-85 -107.25 119.39 39.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.539 1.149 . . . . 0.0 110.998 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 46' ' ' HIS . . . . . 0.626 ' CD2' ' CE1' ' A' ' 21' ' ' HIS . 14.3 t-160 -101.01 143.55 31.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.135 . . . . 0.0 109.571 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 47' ' ' LEU . . . . . 0.461 HD23 ' HA ' ' A' ' 19' ' ' THR . 14.7 tp -117.26 126.96 53.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.281 -179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 48' ' ' ILE . . . . . 0.425 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.0 OUTLIER -142.14 148.86 19.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 109.334 179.993 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 49' ' ' GLN . . . . . 0.574 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 40.6 tt0 -96.32 121.25 37.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 110.316 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.664 HD21 ' CG ' ' A' ' 56' ' ' ASN . 1.6 mm? . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.115 . . . . 0.0 109.317 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 5.6 m . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 110.036 -0.357 . . . . 0.0 110.036 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 55' ' ' TYR . . . . . 0.878 ' HH ' ' N ' ' A' ' 18' ' ' ILE . 3.6 m-85 -118.1 147.78 42.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 111.016 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 56' ' ' ASN . . . . . 0.664 ' CG ' HD21 ' A' ' 50' ' ' LEU . 8.6 m-20 -129.41 126.03 37.88 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.453 1.096 . . . . 0.0 109.314 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.538 HD11 ' CZ3' ' A' ' 115' ' ' TRP . 19.2 tp -92.04 100.9 13.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.154 . . . . 0.0 109.296 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 58' ' ' ASN . . . . . 0.402 ' O ' ' N ' ' A' ' 46' ' ' HIS . 21.9 m-20 -103.62 123.76 47.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.549 1.155 . . . . 0.0 109.299 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 59' ' ' PHE . . . . . 0.521 ' CE2' ' HB2' ' A' ' 70' ' ' LYS . 37.3 p90 -107.68 142.12 38.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 110.994 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 60' ' ' TYR . . . . . 0.52 ' CZ ' ' HB ' ' A' ' 65' ' ' ILE . 6.8 m-85 -119.23 174.12 6.53 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 110.99 -179.96 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 5.2 ptmt -76.17 -33.84 59.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 0.0 109.274 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -132.21 168.92 17.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.252 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 63' ' ' GLU . . . . . 0.572 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 1.3 mt-10 -59.66 -34.23 72.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 110.299 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 19.0 mttm -65.99 92.04 0.16 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.252 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 65' ' ' ILE . . . . . 0.52 ' HB ' ' CZ ' ' A' ' 60' ' ' TYR . 0.3 OUTLIER -83.89 -140.07 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 109.296 179.962 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 6.6 t 76.47 -55.29 0.58 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.471 1.107 . . . . 0.0 110.013 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 14.7 mttt -60.5 -169.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 109.363 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 35.6 mt-10 -70.9 119.59 74.12 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 110.24 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 69' ' ' PRO . . . . . 0.436 ' HB3' ' CZ ' ' A' ' 60' ' ' TYR . 18.4 Cg_endo -74.99 160.03 40.68 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.48 1.779 . . . . 0.0 111.019 179.941 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . 0.521 ' HB2' ' CE2' ' A' ' 59' ' ' PHE . 0.0 OUTLIER -68.24 -33.09 73.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.124 . . . . 0.0 109.291 179.999 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -179.28 -150.88 9.27 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.505 1.128 . . . . 0.0 111.029 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 72' ' ' SER . . . . . 0.43 ' HA ' ' O ' ' A' ' 57' ' ' LEU . 17.9 t -169.26 171.28 8.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 0.768 . . . . 0.0 109.981 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 73' ' ' ILE . . . . . 0.856 HG22 HD23 ' A' ' 75' ' ' LEU . 22.5 mt -125.97 103.56 11.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 109.266 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 9.8 m-85 -63.67 77.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 111.011 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 75' ' ' LEU . . . . . 0.856 HD23 HG22 ' A' ' 73' ' ' ILE . 8.0 mt -52.12 -20.97 2.84 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.294 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 36.4 t0 -64.8 -22.83 67.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 58.0 m -105.95 -36.37 7.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.561 1.163 . . . . 0.0 109.96 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 78' ' ' CYS . . . . . 0.517 ' HB3' HD11 ' A' ' 123' ' ' LEU . 2.3 t -43.24 127.63 4.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 0.0 108.304 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 6.4 mtp -86.01 -38.14 18.21 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 111.006 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 80' ' ' GLY . . . . . 0.6 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 174.85 -179.96 45.81 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.512 1.132 . . . . 0.0 110.992 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.509 HG21 ' HB2' ' A' ' 119' ' ' LEU . 15.9 t -110.38 130.5 63.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.536 0.786 . . . . 0.0 109.298 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 82' ' ' VAL . . . . . 0.573 HG22 ' O ' ' A' ' 93' ' ' GLU . 29.1 m -106.34 167.95 3.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 6.4 mt-30 -109.63 132.4 54.17 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.574 1.171 . . . . 0.0 110.31 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 84' ' ' ASN . . . . . 0.493 ' O ' ' CB ' ' A' ' 85' ' ' ASN . 13.6 m-20 -119.91 -88.18 0.62 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 109.277 -179.965 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . 0.493 ' CB ' ' O ' ' A' ' 84' ' ' ASN . 2.7 t-20 81.58 -52.23 0.27 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 109.294 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 9.0 mmmt -42.84 -27.46 0.18 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 0.0 109.27 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . 0.574 HG23 ' N ' ' A' ' 88' ' ' ARG . 12.1 m -81.0 -55.46 8.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.487 1.117 . . . . 0.0 109.305 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 88' ' ' ARG . . . . . 0.574 ' N ' HG23 ' A' ' 87' ' ' VAL . 27.6 ttm-85 -150.37 144.11 25.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 110.277 -179.955 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 9.4 mtt180 -43.05 107.76 0.09 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 110.266 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 90' ' ' PHE . . . . . 0.442 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 13.1 m-85 67.79 73.8 0.31 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.984 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 91' ' ' ALA . . . . . 0.4 ' O ' ' HB2' ' A' ' 84' ' ' ASN . . . -130.64 133.63 46.3 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.452 1.095 . . . . 0.0 109.299 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . 0.585 ' CE2' ' HB3' ' A' ' 104' ' ' LEU . 0.6 OUTLIER -126.43 141.7 51.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.148 . . . . 0.0 110.989 -179.984 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 93' ' ' GLU . . . . . 0.573 ' O ' HG22 ' A' ' 82' ' ' VAL . 1.2 tt0 -98.99 143.04 29.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 110.319 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . 0.926 ' CD1' HD23 ' A' ' 119' ' ' LEU . 3.0 mm? -101.08 107.74 19.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.125 . . . . 0.0 109.311 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 20.6 mmtt -76.78 114.7 15.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 96' ' ' MET . . . . . 0.505 ' SD ' ' CE2' ' A' ' 102' ' ' TYR . 0.7 OUTLIER -100.08 149.15 23.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 110.979 -179.992 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 1.2 pt20 -65.04 -14.88 61.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.103 . . . . 0.0 110.338 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 98' ' ' ASP . . . . . 0.428 ' O ' ' HB2' ' A' ' 99' ' ' LYS . 0.3 OUTLIER -91.14 24.14 2.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.438 1.086 . . . . 0.0 109.314 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 99' ' ' LYS . . . . . 0.428 ' HB2' ' O ' ' A' ' 98' ' ' ASP . 0.1 OUTLIER 75.05 -55.39 0.65 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.301 179.996 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 100' ' ' SER . . . . . 0.411 ' O ' ' HB2' ' A' ' 96' ' ' MET . 14.7 m -44.82 169.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.961 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 101' ' ' SER . . . . . 0.439 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.3 OUTLIER -165.43 138.77 4.5 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.509 1.131 . . . . 0.0 109.995 179.977 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 102' ' ' TYR . . . . . 0.579 ' CD2' HG12 ' A' ' 73' ' ' ILE . 30.0 m-85 -88.94 162.01 16.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 111.023 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 103' ' ' LEU . . . . . 0.406 HD12 ' HA ' ' A' ' 103' ' ' LEU . 7.1 tp -119.1 94.97 4.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 0.0 109.296 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . 0.585 ' HB3' ' CE2' ' A' ' 92' ' ' PHE . 5.1 mp -93.92 156.68 16.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.545 1.153 . . . . 0.0 109.261 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . 0.819 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -163.19 137.06 5.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 109.308 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 106' ' ' ALA . . . . . 0.894 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -105.93 174.79 5.73 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.314 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 16.9 m-20 -84.57 -28.37 26.63 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.304 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 69.1 m -135.96 156.7 48.36 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.488 1.118 . . . . 0.0 109.983 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 109' ' ' GLU . . . . . 0.465 ' O ' ' N ' ' A' ' 113' ' ' GLU . 5.1 tt0 -45.25 -51.26 11.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 110.311 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 110' ' ' VAL . . . . . 0.677 HG13 ' H ' ' A' ' 111' ' ' GLU . 2.7 p -51.24 -62.73 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . 0.894 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 5.1 mt-10 -51.44 -21.94 2.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.109 . . . . 0.0 110.271 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 112' ' ' MET . . . . . 0.445 ' HB2' ' HB3' ' A' ' 106' ' ' ALA . 3.1 ttp -89.92 -31.91 17.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 0.0 110.992 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 113' ' ' GLU . . . . . 0.465 ' N ' ' O ' ' A' ' 109' ' ' GLU . 6.5 pt-20 -82.38 -36.8 26.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 110.342 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 2.6 mt-10 -51.05 -58.08 7.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 110.289 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 115' ' ' TRP . . . . . 0.853 ' CD1' HD11 ' A' ' 24' ' ' LEU . 93.2 m95 -62.69 -55.83 23.26 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.009 -1.108 . . . . 0.0 108.009 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 116' ' ' ILE . . . . . 0.471 ' HA ' HG11 ' A' ' 81' ' ' VAL . 3.2 mt -36.04 -34.88 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.493 1.12 . . . . 0.0 109.324 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 117' ' ' THR . . . . . 0.589 ' O ' ' N ' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -81.34 -67.17 0.8 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.441 1.088 . . . . 0.0 110.382 -179.992 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 118' ' ' ILE . . . . . 0.782 ' O ' HD12 ' A' ' 122' ' ' ILE . 1.1 mp -38.63 -53.3 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 109.297 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 119' ' ' LEU . . . . . 0.926 HD23 ' CD1' ' A' ' 94' ' ' LEU . 2.7 mp -51.25 -65.89 0.48 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 120' ' ' ASN . . . . . 0.601 ' OD1' ' C ' ' A' ' 120' ' ' ASN . 16.3 p30 -62.26 -10.81 11.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 109.297 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . 0.589 ' N ' ' O ' ' A' ' 117' ' ' THR . 0.7 OUTLIER -73.22 -58.69 3.13 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.141 . . . . 0.0 109.338 179.938 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 122' ' ' ILE . . . . . 0.834 HG21 ' HB2' ' A' ' 55' ' ' TYR . 5.1 mp -66.04 -30.42 49.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 109.305 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 123' ' ' LEU . . . . . 0.6 HD23 ' HA2' ' A' ' 80' ' ' GLY . 0.0 OUTLIER -63.24 -54.22 40.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.388 179.94 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 4.9 mt-30 -66.89 -34.0 76.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.322 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 125' ' ' LEU . . . . . 0.58 ' CD2' HD11 ' A' ' 18' ' ' ILE . 6.2 mp -72.2 -38.63 69.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.138 . . . . 0.0 109.289 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 126' ' ' ASN . . . . . 0.435 ' N ' ' O ' ' A' ' 122' ' ' ILE . 1.3 m-20 -53.22 -33.96 55.05 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 109.332 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 9.6 t80 -67.09 -48.0 69.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 111.029 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 8.2 mt-10 -71.54 -25.82 62.39 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.425 1.078 . . . . 0.0 110.307 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.135 . . . . 0.0 109.293 179.978 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.013 0 N-CA-C 110.971 -0.852 . . . . 0.0 110.971 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 16.0 m -143.38 -59.21 0.41 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.527 0.78 . . . . 0.0 110.016 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -179.96 168.79 1.28 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.445 1.091 . . . . 0.0 109.988 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 124.33 138.82 5.19 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.535 1.147 . . . . 0.0 111.041 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 83.6 p -119.08 74.43 0.98 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.468 0.746 . . . . 0.0 110.029 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.4 t 39.92 75.5 0.08 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.488 1.117 . . . . 0.0 110.034 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 40.3 -150.74 0.12 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.546 1.154 . . . . 0.0 111.02 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -132.16 -170.44 2.41 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.481 0.754 . . . . 0.0 109.338 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -167.16 -173.31 2.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 2.2 m 62.7 21.8 12.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 110.038 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 23.9 mt -101.79 125.45 48.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.122 . . . . 0.0 109.28 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . 0.412 ' HA3' ' N ' ' A' ' 140' ' ' HIS . . . 153.82 169.08 18.36 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.524 1.14 . . . . 0.0 110.963 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.3 m -139.78 -175.2 4.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.504 0.767 . . . . 0.0 110.007 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -156.13 155.75 33.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 110.304 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 tttp 54.71 170.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.301 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -66.81 -124.08 0.02 OUTLIER Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.466 1.104 . . . . 0.0 111.004 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 166.74 -153.18 22.7 Favored Glycine 0 CA--C 1.53 1.024 0 N-CA-C 110.996 -0.842 . . . . 0.0 110.996 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.688 HG22 ' H ' ' A' ' 19' ' ' THR . 1.2 mt -110.7 -170.11 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.514 0.773 . . . . 0.0 109.344 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . 0.899 ' HA ' HD23 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 170.1 170.04 0.06 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.471 1.107 . . . . 0.0 110.433 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.586 ' HG2' ' CZ2' ' A' ' 115' ' ' TRP . 2.9 tttp 176.0 147.95 0.1 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.332 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . 0.467 ' N ' ' HG3' ' A' ' 20' ' ' LYS . 31.1 p-80 -150.34 148.75 29.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.103 . . . . 0.0 109.643 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 165.88 169.74 29.89 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.516 1.135 . . . . 0.0 110.991 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 32.0 m95 -88.92 118.78 28.88 Favored 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 107.966 -1.124 . . . . 0.0 107.966 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.561 HD11 ' CD1' ' A' ' 115' ' ' TRP . 6.1 mt -110.57 -177.89 3.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . 0.556 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 4.0 m-85 -124.88 90.99 3.34 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.432 1.082 . . . . 0.0 110.993 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 2.7 ttpt -74.95 150.1 39.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.274 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -131.46 -171.14 12.79 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.513 1.133 . . . . 0.0 111.019 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 11.0 t30 -103.84 -37.39 7.46 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 0.771 . . . . 0.0 109.275 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER 67.27 127.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 111.035 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . 0.728 ' HB2' HG22 ' A' ' 35' ' ' VAL . 1.1 m-80 -170.83 -179.12 2.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.1 . . . . 0.0 109.326 -179.949 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 2.3 m -52.83 -81.97 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 0.0 109.995 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.655 ' HB3' HG12 ' A' ' 35' ' ' VAL . . . -49.34 176.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.312 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.502 HG23 ' N ' ' A' ' 34' ' ' SER . 1.1 tp -90.71 -53.92 8.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 109.334 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . 0.502 ' N ' HG23 ' A' ' 33' ' ' ILE . 58.7 m -50.62 -21.91 1.79 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.442 1.089 . . . . 0.0 110.018 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.728 HG22 ' HB2' ' A' ' 30' ' ' ASN . 10.3 p -92.77 -39.28 11.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.273 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.677 HG21 HG22 ' A' ' 87' ' ' VAL . 0.5 OUTLIER -52.88 -41.54 64.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 110.417 -179.949 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 0.464 ' O ' ' C ' ' A' ' 38' ' ' ARG . 0.8 OUTLIER -94.34 -31.6 13.96 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.534 1.146 . . . . 0.0 111.006 179.962 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' ARG . . . . . 0.464 ' C ' ' O ' ' A' ' 37' ' ' MET . 0.1 OUTLIER 34.31 47.07 0.19 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 0.0 110.314 -179.993 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 2.3 m 74.95 72.45 0.1 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.107 . . . . 0.0 109.976 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.789 ' HE1' HD13 ' A' ' 103' ' ' LEU . 0.3 OUTLIER -45.38 115.66 0.98 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.124 . . . . 0.0 111.024 179.959 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 7.1 mmtt -102.28 151.86 21.73 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.134 . . . . 0.0 109.348 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.415 ' HA ' ' O ' ' A' ' 24' ' ' LEU . 8.5 ttt180 -103.88 139.11 39.51 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.491 1.119 . . . . 0.0 110.272 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -148.7 157.13 43.23 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 110.309 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' PHE . . . . . 0.571 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 60.5 t80 -86.01 107.16 17.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 110.963 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' PHE . . . . . 0.501 ' CD1' ' HB2' ' A' ' 24' ' ' LEU . 14.8 m-85 -90.24 114.57 26.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 111.01 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 2.5 t-80 -111.06 136.13 50.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 109.649 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . 0.899 HD23 ' HA ' ' A' ' 19' ' ' THR . 58.4 tp -100.17 136.08 40.61 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.457 1.098 . . . . 0.0 109.276 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' ILE . . . . . 0.427 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -141.35 145.65 24.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 109.315 179.985 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . 0.567 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 42.2 tt0 -93.84 115.92 28.35 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.145 . . . . 0.0 110.29 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.749 HD21 ' CG ' ' A' ' 56' ' ' ASN . 1.0 OUTLIER -52.67 164.71 0.33 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 109.247 -179.982 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -78.78 61.74 3.99 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.497 1.123 . . . . 0.0 110.952 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 22.6 t0 -165.39 -43.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 0.769 . . . . 0.0 109.312 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . 0.4 ' HA2' ' NE2' ' A' ' 49' ' ' GLN . . . 150.87 -27.19 1.03 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.47 1.106 . . . . 0.0 110.965 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 5.9 p -66.55 167.85 10.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 0.791 . . . . 0.0 110.016 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' TYR . . . . . 0.614 ' HD2' HD21 ' A' ' 47' ' ' LEU . 1.9 m-85 -122.51 136.35 54.87 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 111.008 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . 0.749 ' CG ' HD21 ' A' ' 50' ' ' LEU . 6.0 m-20 -124.88 131.63 53.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 109.267 -179.942 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.548 HD22 HD21 ' A' ' 119' ' ' LEU . 23.7 tp -94.61 107.87 19.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.283 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 2.5 m-20 -110.91 129.1 55.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' PHE . . . . . 0.456 ' CD2' ' HB2' ' A' ' 70' ' ' LYS . 18.1 p90 -110.5 139.02 46.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 111.035 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' TYR . . . . . 0.535 ' CG ' HG22 ' A' ' 65' ' ' ILE . 6.9 m-85 -115.84 175.0 5.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.122 . . . . 0.0 111.022 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 4.5 pttt -70.09 -30.99 68.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.554 1.159 . . . . 0.0 109.293 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -141.84 -161.45 1.23 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 109.263 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' GLU . . . . . 0.571 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 8.8 mt-10 -79.46 -32.22 42.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.116 . . . . 0.0 110.295 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -63.65 99.04 0.2 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.146 . . . . 0.0 109.285 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.548 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.5 OUTLIER -97.32 -142.14 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 109.289 179.957 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . 0.455 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 1.4 t 81.75 -50.37 0.24 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.967 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 7.8 mttp -72.52 -171.06 0.74 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 109.25 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -72.84 119.98 78.38 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 110.289 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 69' ' ' PRO . . . . . 0.425 ' HB3' ' CZ ' ' A' ' 60' ' ' TYR . 18.2 Cg_endo -74.99 172.17 16.9 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.533 1.807 . . . . 0.0 110.984 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . 0.456 ' HB2' ' CD2' ' A' ' 59' ' ' PHE . 0.6 OUTLIER -70.99 -29.8 65.87 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.255 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . 179.06 172.16 43.04 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.483 1.114 . . . . 0.0 111.013 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.3 p -138.98 137.05 36.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 0.772 . . . . 0.0 109.989 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.77 HG22 HD23 ' A' ' 75' ' ' LEU . 6.0 mt -98.27 120.48 47.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 109.265 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 12.4 m-85 -75.97 74.47 2.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.106 . . . . 0.0 111.017 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 75' ' ' LEU . . . . . 0.77 HD23 HG22 ' A' ' 73' ' ' ILE . 6.2 mt -46.62 -30.26 2.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.104 . . . . 0.0 109.261 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 21.5 t0 -54.08 -23.63 14.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.53 1.144 . . . . 0.0 109.328 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . 0.432 ' O ' ' C ' ' A' ' 78' ' ' CYS . 36.0 m -103.73 -32.24 9.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.132 . . . . 0.0 110.018 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . 0.771 ' SG ' HD21 ' A' ' 123' ' ' LEU . 52.9 t -39.6 127.78 1.94 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 108.295 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 1.7 mtp -83.15 -44.56 14.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 111.022 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 175.24 166.87 33.61 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.507 1.13 . . . . 0.0 111.002 179.946 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.776 HG22 ' CD1' ' A' ' 94' ' ' LEU . 46.6 t -101.07 127.82 53.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.526 0.78 . . . . 0.0 109.308 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 0.675 HG22 ' O ' ' A' ' 93' ' ' GLU . 27.8 m -104.7 170.67 1.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.258 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -114.37 111.69 21.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 110.297 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 84' ' ' ASN . . . . . 0.724 ' ND2' HD21 ' A' ' 103' ' ' LEU . 19.0 m-20 -75.52 -80.0 0.09 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.088 . . . . 0.0 109.3 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . 0.563 ' CB ' ' O ' ' A' ' 84' ' ' ASN . 0.7 OUTLIER 86.83 -43.85 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 109.304 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 9.7 mmtp -52.47 -64.66 0.75 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 109.284 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . 0.696 HG21 HD11 ' A' ' 103' ' ' LEU . 20.1 t -48.57 -71.58 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 109.319 -179.967 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -127.23 167.88 15.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.458 1.099 . . . . 0.0 110.309 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 1.5 mmt180 -61.03 -43.79 98.37 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 110.29 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 90' ' ' PHE . . . . . 0.432 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 14.7 m-85 -120.13 74.73 1.05 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 111.025 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -135.41 131.49 36.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.45 1.094 . . . . 0.0 109.279 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . 0.558 ' CD1' ' N ' ' A' ' 92' ' ' PHE . 1.0 OUTLIER -125.41 143.31 51.04 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.527 1.142 . . . . 0.0 111.049 179.973 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 93' ' ' GLU . . . . . 0.675 ' O ' HG22 ' A' ' 82' ' ' VAL . 4.2 tt0 -99.71 140.34 34.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.459 1.1 . . . . 0.0 110.337 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.776 ' CD1' HG22 ' A' ' 81' ' ' VAL . 3.0 mm? -98.66 112.02 24.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.148 . . . . 0.0 109.317 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 5.7 mmtp -82.95 96.34 8.27 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.327 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 96' ' ' MET . . . . . 0.405 ' HB2' ' O ' ' A' ' 100' ' ' SER . 0.1 OUTLIER -77.35 178.47 7.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 111.002 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -112.67 -14.62 13.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.449 1.093 . . . . 0.0 110.266 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -89.82 39.14 0.94 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 109.222 -179.93 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 99' ' ' LYS . . . . . 0.528 ' O ' ' CB ' ' A' ' 100' ' ' SER . 2.5 mmtt 51.95 88.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 109.302 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 100' ' ' SER . . . . . 0.528 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 2.5 t 157.39 175.06 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.505 1.128 . . . . 0.0 110.038 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . 0.437 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 1.0 OUTLIER -164.53 141.25 6.26 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.495 1.122 . . . . 0.0 109.996 -179.96 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . 0.501 ' CE2' HG12 ' A' ' 73' ' ' ILE . 60.6 m-85 -100.61 146.67 26.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 111.022 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 103' ' ' LEU . . . . . 0.789 HD13 ' HE1' ' A' ' 40' ' ' PHE . 0.3 OUTLIER -103.2 100.82 10.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 0.0 109.305 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . 0.771 HD22 HD21 ' A' ' 94' ' ' LEU . 4.8 mp -99.43 154.9 17.85 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.511 1.132 . . . . 0.0 109.342 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . 0.556 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -161.52 136.23 7.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 109.312 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 106' ' ' ALA . . . . . 0.865 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -104.65 174.36 5.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -80.47 -35.73 34.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.287 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 3.0 m -128.25 160.8 31.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.997 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 109' ' ' GLU . . . . . 0.464 ' O ' ' N ' ' A' ' 113' ' ' GLU . 14.0 pt-20 -50.4 -48.15 56.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.541 1.15 . . . . 0.0 110.339 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.707 HG13 ' H ' ' A' ' 111' ' ' GLU . 2.5 p -52.51 -63.82 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 0.0 109.334 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . 0.865 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 3.1 mt-10 -50.17 -22.06 1.56 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 110.297 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 112' ' ' MET . . . . . 0.434 ' HB3' ' O ' ' A' ' 109' ' ' GLU . 1.8 ttp -89.78 -32.68 16.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 110.964 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 113' ' ' GLU . . . . . 0.464 ' N ' ' O ' ' A' ' 109' ' ' GLU . 8.8 pt-20 -80.6 -40.09 26.37 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 110.258 -179.943 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 114' ' ' GLU . . . . . 0.441 ' CB ' ' HE2' ' A' ' 20' ' ' LYS . 2.4 mt-10 -50.58 -57.29 8.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.128 . . . . 0.0 110.344 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 115' ' ' TRP . . . . . 0.586 ' CZ2' ' HG2' ' A' ' 20' ' ' LYS . 60.3 m95 -56.74 -53.74 54.25 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.971 -1.122 . . . . 0.0 107.971 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 116' ' ' ILE . . . . . 0.497 HG12 HG11 ' A' ' 81' ' ' VAL . 45.4 mt -48.24 -28.5 1.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.512 1.133 . . . . 0.0 109.272 -179.945 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 117' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -88.28 -37.45 16.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 0.0 110.434 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 118' ' ' ILE . . . . . 0.677 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -66.13 -65.95 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.47 1.106 . . . . 0.0 109.32 -180.0 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.677 ' N ' HG22 ' A' ' 118' ' ' ILE . 68.3 mt -48.13 -52.58 19.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 109.288 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 120' ' ' ASN . . . . . . . . . . . . . 53.6 m-20 -52.59 -43.52 65.36 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 109.345 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . 0.534 ' HD3' HD13 ' A' ' 18' ' ' ILE . 12.4 mttt -53.97 -62.88 1.37 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.282 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . 0.581 HG12 ' CD2' ' A' ' 55' ' ' TYR . 3.9 mp -58.03 -34.45 49.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.306 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 123' ' ' LEU . . . . . 0.771 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -63.81 -57.12 10.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.564 1.165 . . . . 0.0 109.297 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -65.91 -42.25 90.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.482 1.114 . . . . 0.0 110.26 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 125' ' ' LEU . . . . . 0.575 ' CD2' HD11 ' A' ' 18' ' ' ILE . 0.4 OUTLIER -65.06 -35.23 80.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.251 -179.973 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 5.7 m-20 -56.28 -32.82 64.92 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.487 1.117 . . . . 0.0 109.28 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.0 t80 -71.26 -43.72 66.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 111.002 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 6.1 mt-10 -77.19 -23.63 51.46 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.52 1.138 . . . . 0.0 110.321 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 129' ' ' ALA . . . . . 0.427 ' N ' ' O ' ' A' ' 125' ' ' LEU . . . -70.53 -37.48 74.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.456 1.098 . . . . 0.0 109.362 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -60.03 -51.62 68.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.435 1.085 . . . . 0.0 109.324 179.916 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 6.2 mmt -66.98 -24.29 66.03 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.525 1.141 . . . . 0.0 110.955 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 7.6 mt-30 -80.81 -38.8 27.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 110.333 179.939 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 133' ' ' GLU . . . . . . . . . . . . . 7.3 mt-10 -74.83 -38.83 61.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.112 . . . . 0.0 110.306 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -48.42 -47.51 37.86 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.499 1.124 . . . . 0.0 109.257 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 1.8 mmt180 -104.08 54.99 0.73 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.15 . . . . 0.0 110.306 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 23.9 t30 -167.26 105.92 0.56 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 0.0 109.279 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -102.21 -57.8 0.8 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.498 1.124 . . . . 0.0 110.99 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 60.0 m-20 -42.63 110.8 0.2 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 0.773 . . . . 0.0 109.304 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 25.0 p -170.46 147.76 3.03 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.436 1.085 . . . . 0.0 110.044 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 140' ' ' HIS . . . . . 0.412 ' N ' ' HA3' ' A' ' 12' ' ' GLY . 3.2 t-160 -126.37 140.86 52.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.609 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -142.75 176.72 8.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.11 . . . . 0.0 110.263 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -161.51 126.92 3.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.322 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -140.95 135.18 30.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.118 . . . . 0.0 109.28 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 19.7 tp10 -177.88 99.96 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.446 1.091 . . . . 0.0 110.284 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -143.33 128.15 18.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 109.996 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . 45.34 92.63 0.01 OUTLIER Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.468 1.105 . . . . 0.0 111.005 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -55.07 0.08 OUTLIER 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.461 1.769 . . . . 0.0 110.962 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 11.2 p 178.76 165.5 0.86 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.984 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -164.22 145.41 8.47 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.979 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.968 0 O-C-N 124.445 1.091 . . . . 0.0 111.031 -179.998 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.067 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 39.1 p -151.2 -61.36 0.18 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.548 0.793 . . . . 0.0 109.989 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 37.9 t -172.55 140.54 1.06 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.145 . . . . 0.0 109.974 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -80.89 -93.55 0.46 Allowed Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.478 1.111 . . . . 0.0 111.008 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 57.37 109.99 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.472 0.748 . . . . 0.0 109.965 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -155.32 131.94 10.51 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.509 1.13 . . . . 0.0 110.02 179.933 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -133.22 58.97 0.69 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.449 1.093 . . . . 0.0 110.976 -179.933 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -177.35 171.43 1.99 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 0.749 . . . . 0.0 109.261 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.788 ' HB1' ' OD2' ' A' ' 52' ' ' ASP . . . 61.77 121.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.55 1.156 . . . . 0.0 109.324 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 5.1 m -144.4 174.64 10.75 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.472 1.108 . . . . 0.0 110.008 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.465 HD13 ' OD1' ' A' ' 76' ' ' ASP . 0.2 OUTLIER 65.38 124.19 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.517 1.136 . . . . 0.0 109.333 179.966 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 112.8 122.71 4.02 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.481 1.113 . . . . 0.0 110.978 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 12.9 p 174.38 171.99 0.21 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 0.754 . . . . 0.0 109.964 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 62.68 170.33 0.14 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 110.292 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -47.97 170.95 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 109.293 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 133.68 55.97 0.07 OUTLIER Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.479 1.112 . . . . 0.0 110.995 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -86.91 97.52 2.27 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 111.026 -0.83 . . . . 0.0 111.026 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.707 HG22 ' H ' ' A' ' 19' ' ' THR . 2.6 mt -121.86 179.5 2.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.52 0.777 . . . . 0.0 109.315 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . 0.707 ' H ' HG22 ' A' ' 18' ' ' ILE . 0.0 OUTLIER 170.88 170.73 0.07 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 110.418 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.6 ' HG2' ' CZ2' ' A' ' 115' ' ' TRP . 8.7 tttm 177.58 147.75 0.14 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . 0.797 ' CD2' ' CZ ' ' A' ' 44' ' ' PHE . 0.9 OUTLIER -153.96 137.82 16.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.623 179.938 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 176.56 159.69 22.49 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.52 1.137 . . . . 0.0 111.0 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 45.1 m95 -78.87 104.44 9.5 Favored 'General case' 0 C--N 1.324 -0.517 0 N-CA-C 108.002 -1.11 . . . . 0.0 108.002 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.5 HD21 ' HZ ' ' A' ' 92' ' ' PHE . 2.9 tp -103.72 169.29 8.6 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . 0.553 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 65.1 m-85 -115.25 105.39 12.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 110.974 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -105.41 135.23 47.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.134 . . . . 0.0 109.329 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -140.56 -152.05 5.72 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.477 1.11 . . . . 0.0 110.965 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 10.4 t30 -127.46 106.31 9.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 0.76 . . . . 0.0 109.307 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -53.6 153.39 4.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.536 1.147 . . . . 0.0 110.987 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.6 t30 171.6 143.71 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 109.263 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 6.7 t -40.78 -69.92 0.12 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 110.025 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -51.16 117.07 2.33 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 109.262 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.813 HD13 ' O ' ' A' ' 33' ' ' ILE . 0.2 OUTLIER -56.32 -35.64 43.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.446 1.091 . . . . 0.0 109.304 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 33.3 m -60.32 -32.28 71.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 109.983 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.431 ' HA ' ' CG ' ' A' ' 38' ' ' ARG . 41.9 t -92.47 -43.77 13.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.286 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.751 HG21 HG22 ' A' ' 87' ' ' VAL . 0.5 OUTLIER -42.73 -50.25 5.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.418 180.0 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 0.499 ' HG2' HD13 ' A' ' 33' ' ' ILE . 0.0 OUTLIER -91.95 -29.83 16.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 111.0 179.997 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' ARG . . . . . 0.473 ' C ' ' O ' ' A' ' 37' ' ' MET . 0.0 OUTLIER 33.26 44.57 0.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 110.282 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 4.3 m 77.79 70.53 0.05 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 110.036 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.635 ' CZ ' HG11 ' A' ' 87' ' ' VAL . 0.6 OUTLIER -38.14 121.85 0.99 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.529 1.143 . . . . 0.0 111.005 -179.943 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 4.9 mttm -106.54 132.71 52.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.556 1.16 . . . . 0.0 109.339 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.553 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 13.0 ttp-105 -93.6 132.82 37.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 110.308 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 13.2 mmt85 -145.66 140.61 27.42 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 110.289 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' PHE . . . . . 0.797 ' CZ ' ' CD2' ' A' ' 21' ' ' HIS . 5.4 t80 -72.45 110.84 7.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.526 1.141 . . . . 0.0 110.99 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' PHE . . . . . 0.793 ' HD2' HD21 ' A' ' 57' ' ' LEU . 3.0 m-85 -87.72 118.03 26.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.448 1.093 . . . . 0.0 111.021 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.631 ' HB2' ' CE1' ' A' ' 21' ' ' HIS . 14.3 t-160 -100.79 144.93 29.16 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 109.61 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . 0.484 HD23 ' HA ' ' A' ' 19' ' ' THR . 27.1 tp -123.17 127.47 48.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 0.0 109.312 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' ILE . . . . . 0.412 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -142.14 149.36 19.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 109.328 179.999 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . 0.434 ' HB2' ' CZ ' ' A' ' 55' ' ' TYR . 36.3 tt0 -95.64 126.67 41.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 110.234 -179.914 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.524 HD22 ' H ' ' A' ' 50' ' ' LEU . 2.1 mm? -63.5 -175.82 0.14 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 0.0 109.291 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -74.64 -47.91 14.31 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.519 1.137 . . . . 0.0 111.034 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . 0.788 ' OD2' ' HB1' ' A' ' 9' ' ' ALA . 18.1 m-20 -51.94 -50.47 61.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 0.759 . . . . 0.0 109.265 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 151.36 -20.22 0.93 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.507 1.129 . . . . 0.0 111.017 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 23.6 t -64.01 177.96 0.72 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 0.743 . . . . 0.0 109.971 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' TYR . . . . . 0.493 ' CB ' HG12 ' A' ' 122' ' ' ILE . 6.7 m-85 -127.39 139.58 52.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 111.004 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . 0.481 ' CG ' HD21 ' A' ' 50' ' ' LEU . 9.5 m-20 -120.6 126.09 49.4 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.54 1.15 . . . . 0.0 109.296 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.793 HD21 ' HD2' ' A' ' 45' ' ' PHE . 25.7 tp -91.65 102.15 14.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 109.302 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 22.6 m-20 -102.47 125.74 49.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.47 1.106 . . . . 0.0 109.291 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 59' ' ' PHE . . . . . 0.573 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 28.9 p90 -109.48 128.89 55.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 111.016 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 60' ' ' TYR . . . . . 0.596 ' CG ' HG22 ' A' ' 65' ' ' ILE . 40.1 m-85 -107.39 178.06 4.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.124 . . . . 0.0 110.962 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -82.5 -31.71 29.14 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.449 1.093 . . . . 0.0 109.296 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -137.83 -170.32 2.75 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 63' ' ' GLU . . . . . 0.509 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 1.4 mt-10 -75.28 -33.23 61.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.14 . . . . 0.0 110.312 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 22.3 mttm -65.03 93.41 0.12 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.13 . . . . 0.0 109.329 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.596 HG22 ' CG ' ' A' ' 60' ' ' TYR . 0.4 OUTLIER -92.27 -140.92 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.139 . . . . 0.0 109.306 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . 0.406 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.9 t 78.42 -54.04 0.48 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 1.146 . . . . 0.0 109.953 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 31.6 mmtt -64.72 -168.33 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 0.0 109.294 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -72.42 123.04 89.0 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 110.324 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 167.96 25.9 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.544 1.813 . . . . 0.0 111.02 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . 0.458 ' HB2' ' CE1' ' A' ' 59' ' ' PHE . 0.1 OUTLIER -73.58 -30.9 63.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.132 . . . . 0.0 109.274 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.573 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -177.83 -153.5 11.23 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.48 1.112 . . . . 0.0 111.037 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . 0.42 ' HA ' ' O ' ' A' ' 57' ' ' LEU . 35.2 t -173.48 152.9 2.22 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.475 0.75 . . . . 0.0 110.04 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.832 HG22 HD23 ' A' ' 75' ' ' LEU . 11.1 mt -110.18 114.4 46.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.465 1.103 . . . . 0.0 109.275 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 24.8 m-85 -72.97 73.74 1.16 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.547 1.154 . . . . 0.0 110.98 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 75' ' ' LEU . . . . . 0.832 HD23 HG22 ' A' ' 73' ' ' ILE . 9.9 mt -45.73 -31.04 1.81 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 76' ' ' ASP . . . . . 0.465 ' OD1' HD13 ' A' ' 11' ' ' LEU . 10.0 t0 -49.88 -25.41 3.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.531 1.144 . . . . 0.0 109.335 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . 0.4 ' O ' ' C ' ' A' ' 78' ' ' CYS . 3.1 m -103.97 -31.78 9.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 0.0 110.015 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . 0.777 ' SG ' HD21 ' A' ' 123' ' ' LEU . 53.6 t -41.42 118.01 0.99 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 108.32 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 79' ' ' MET . . . . . 0.417 ' N ' ' O ' ' A' ' 95' ' ' LYS . 2.1 mtp -74.59 -41.73 59.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 111.011 179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 171.25 173.89 38.59 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.528 1.143 . . . . 0.0 111.018 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.711 HG22 ' CD1' ' A' ' 94' ' ' LEU . 46.2 t -106.0 129.85 58.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.488 0.758 . . . . 0.0 109.295 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 0.658 HG22 ' O ' ' A' ' 93' ' ' GLU . 17.1 m -99.47 172.88 1.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 29.6 mt-30 -114.3 124.93 53.21 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.497 1.123 . . . . 0.0 110.328 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 84' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -108.37 -165.48 1.04 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.522 1.139 . . . . 0.0 109.311 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 37.9 t-20 178.41 -39.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.458 1.099 . . . . 0.0 109.296 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.21 -53.15 22.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 109.339 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . 0.751 HG22 HG21 ' A' ' 36' ' ' THR . 21.1 t -59.11 -69.2 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -140.55 171.92 13.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.128 . . . . 0.0 110.267 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.3 -32.76 74.36 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.482 1.113 . . . . 0.0 110.286 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 90' ' ' PHE . . . . . 0.438 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 10.6 m-85 -126.01 76.34 1.58 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.482 1.114 . . . . 0.0 110.996 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -139.35 131.03 27.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 109.27 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . 0.539 ' CZ ' ' HB3' ' A' ' 104' ' ' LEU . 6.6 p90 -128.98 142.24 50.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 110.968 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 93' ' ' GLU . . . . . 0.658 ' O ' HG22 ' A' ' 82' ' ' VAL . 2.9 tt0 -99.26 142.53 30.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 110.284 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.711 ' CD1' HG22 ' A' ' 81' ' ' VAL . 2.6 mm? -98.85 110.74 23.3 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.505 1.128 . . . . 0.0 109.309 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.417 ' O ' ' N ' ' A' ' 79' ' ' MET . 12.9 mmtt -83.15 110.31 17.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 109.321 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 96' ' ' MET . . . . . 0.403 ' HB2' ' O ' ' A' ' 100' ' ' SER . 0.4 OUTLIER -94.58 175.16 6.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 111.017 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -108.15 -16.15 14.33 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.106 . . . . 0.0 110.262 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 2.2 t0 -88.65 41.28 1.01 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 99' ' ' LYS . . . . . 0.511 ' O ' ' CB ' ' A' ' 100' ' ' SER . 2.7 mmtt 48.55 90.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 109.3 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 100' ' ' SER . . . . . 0.511 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 0.9 OUTLIER 158.35 171.04 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.153 . . . . 0.0 109.984 179.976 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . 0.435 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.3 OUTLIER -165.52 139.47 4.64 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 110.028 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . 0.575 ' CE2' HG12 ' A' ' 73' ' ' ILE . 59.3 m-85 -99.37 143.98 29.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.106 . . . . 0.0 111.048 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 35.8 tp -103.84 94.62 5.52 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 109.293 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . 0.625 HD21 ' CE2' ' A' ' 45' ' ' PHE . 6.1 mp -92.89 155.18 17.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 109.32 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -161.86 138.2 8.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.306 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 106' ' ' ALA . . . . . 0.754 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -110.05 -178.47 3.53 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.31 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 14.4 m-20 -90.27 -35.0 15.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 109.32 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 69.1 m -124.65 152.02 44.17 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.132 . . . . 0.0 109.994 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 109' ' ' GLU . . . . . 0.447 ' O ' ' HB3' ' A' ' 112' ' ' MET . 12.2 pt-20 -46.76 -47.81 20.65 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.126 . . . . 0.0 110.299 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.761 HG13 ' H ' ' A' ' 111' ' ' GLU . 2.0 p -50.92 -66.74 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 109.283 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . 0.761 ' H ' HG13 ' A' ' 110' ' ' VAL . 2.1 mt-10 -46.6 -27.04 1.02 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 110.289 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 112' ' ' MET . . . . . 0.447 ' HB3' ' O ' ' A' ' 109' ' ' GLU . 1.5 ttp -84.64 -32.99 23.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 111.003 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 113' ' ' GLU . . . . . 0.446 ' N ' ' O ' ' A' ' 109' ' ' GLU . 4.7 pt-20 -80.73 -39.68 26.57 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 110.345 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 114' ' ' GLU . . . . . 0.402 ' CB ' ' HE3' ' A' ' 20' ' ' LYS . 3.1 mt-10 -48.33 -54.54 13.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 110.293 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 115' ' ' TRP . . . . . 0.6 ' CZ2' ' HG2' ' A' ' 20' ' ' LYS . 82.1 m95 -61.45 -56.25 22.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.141 . . . . 0.0 108.024 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 116' ' ' ILE . . . . . 0.504 HG12 HG11 ' A' ' 81' ' ' VAL . 23.3 mt -43.53 -29.05 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.529 1.143 . . . . 0.0 109.278 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 117' ' ' THR . . . . . 0.402 ' N ' ' C ' ' A' ' 115' ' ' TRP . 0.9 OUTLIER -89.44 -37.87 14.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.429 1.081 . . . . 0.0 110.379 179.999 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 118' ' ' ILE . . . . . 0.66 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -66.57 -64.56 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.539 1.15 . . . . 0.0 109.302 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.66 ' N ' HG22 ' A' ' 118' ' ' ILE . 69.5 mt -49.0 -53.48 19.76 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 0.0 109.32 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 120' ' ' ASN . . . . . 0.439 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 61.0 m-20 -52.09 -39.78 60.24 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.117 . . . . 0.0 109.304 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . 0.508 ' HD3' HD13 ' A' ' 18' ' ' ILE . 14.1 mttt -58.32 -59.32 5.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 0.0 109.276 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . 0.561 HG21 HD12 ' A' ' 75' ' ' LEU . 4.3 mp -61.75 -28.09 43.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 123' ' ' LEU . . . . . 0.777 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -71.87 -48.5 45.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.531 1.144 . . . . 0.0 109.323 -179.974 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 4.9 mt-30 -72.2 -42.82 65.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 110.338 179.927 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 125' ' ' LEU . . . . . 0.595 ' CD2' HD11 ' A' ' 18' ' ' ILE . 0.2 OUTLIER -65.2 -31.34 72.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 109.285 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 126' ' ' ASN . . . . . 0.455 ' ND2' ' O ' ' A' ' 122' ' ' ILE . 3.3 m-20 -59.92 -37.6 79.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.277 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 12.0 t80 -69.23 -47.27 65.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.523 1.139 . . . . 0.0 111.013 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 3.5 mt-10 -71.8 -22.42 61.57 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.545 1.153 . . . . 0.0 110.309 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -70.82 -44.73 65.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.557 1.161 . . . . 0.0 109.299 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -54.0 -57.22 11.84 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 0.0 109.322 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 24.4 mmt -62.13 -28.0 69.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.134 . . . . 0.0 111.013 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 5.5 mm-40 -74.21 -40.11 62.68 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 110.327 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 133' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -77.31 -38.65 50.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 110.309 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 14.4 mmtp -47.08 -48.93 22.45 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.437 1.085 . . . . 0.0 109.268 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 7.7 mmt180 -101.24 52.41 0.84 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 0.0 110.291 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 26.9 t-20 -177.25 114.31 0.09 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 0.0 109.255 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -63.3 -140.45 0.01 OUTLIER Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.549 1.156 . . . . 0.0 111.016 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 6.1 p30 170.23 166.89 0.06 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.518 0.775 . . . . 0.0 109.334 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 88.0 p -147.1 146.48 29.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.927 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 95.4 m-70 64.17 116.74 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.475 1.109 . . . . 0.0 109.591 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -159.64 162.48 35.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 110.297 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 17.6 t0 -169.29 136.47 1.77 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.312 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 143' ' ' ASP . . . . . 0.627 ' OD2' ' HB2' ' A' ' 9' ' ' ALA . 0.4 OUTLIER 176.46 170.25 0.46 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 109.324 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 13.4 tt0 66.33 60.45 0.62 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 110.35 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 10.6 t -112.0 87.62 2.61 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 110.029 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . 125.22 -179.8 16.02 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.52 1.137 . . . . 0.0 110.983 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 171.43 18.34 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.524 1.802 . . . . 0.0 110.99 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 61.2 p -139.03 -58.53 0.6 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 109.955 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 60.89 161.92 0.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.948 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.993 0 O-C-N 124.517 1.136 . . . . 0.0 111.036 -179.977 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.032 0 N-CA-C 111.013 -0.835 . . . . 0.0 111.013 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 58.19 86.71 0.08 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 0.778 . . . . 0.0 110.026 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.9 m -174.49 163.26 3.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 109.98 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 53.96 -179.86 0.16 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.494 1.121 . . . . 0.0 111.038 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 22.1 t -173.96 132.26 0.42 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.576 0.809 . . . . 0.0 109.979 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -128.61 134.71 48.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 109.96 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -134.53 73.75 0.44 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.487 1.117 . . . . 0.0 111.016 179.93 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . 49.11 94.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.539 0.788 . . . . 0.0 109.284 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -165.3 152.4 10.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.12 . . . . 0.0 109.279 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 79.9 p -53.14 110.32 0.53 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 110.009 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 7.5 tp -137.52 116.62 12.53 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 109.321 179.951 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 168.93 126.75 0.87 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.504 1.128 . . . . 0.0 111.04 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -159.45 167.26 29.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 0.765 . . . . 0.0 109.961 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.415 ' O ' ' O ' ' A' ' 15' ' ' LYS . 2.7 mp0 -138.91 166.0 25.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 110.3 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.415 ' O ' ' O ' ' A' ' 14' ' ' GLN . 0.6 OUTLIER 44.97 -169.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.461 1.101 . . . . 0.0 109.304 -179.979 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 73.63 105.94 0.07 OUTLIER Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.515 1.134 . . . . 0.0 111.011 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -156.29 84.77 0.14 Allowed Glycine 0 CA--C 1.53 0.98 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.697 HD11 ' CD2' ' A' ' 125' ' ' LEU . 3.0 mt -118.94 177.61 2.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.533 0.784 . . . . 0.0 109.288 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . 0.695 ' H ' HG22 ' A' ' 18' ' ' ILE . 0.0 OUTLIER 170.93 170.19 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 0.0 110.399 -179.993 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.537 ' CB ' ' O ' ' A' ' 19' ' ' THR . 0.0 OUTLIER 161.39 158.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 109.306 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 3.4 p-80 -142.38 -179.85 6.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.598 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 141.78 153.02 5.83 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.514 1.134 . . . . 0.0 110.965 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 24.3 m95 -77.84 130.17 36.32 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.868 HD11 ' CD1' ' A' ' 115' ' ' TRP . 6.4 mt -122.32 -176.52 3.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 0.0 109.315 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . 0.77 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 16.3 m-85 -124.96 95.3 4.45 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 1.128 . . . . 0.0 110.998 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -82.61 155.41 24.45 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.504 1.127 . . . . 0.0 109.31 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . 0.573 ' HA3' ' CD1' ' A' ' 40' ' ' PHE . . . -176.25 -171.66 40.22 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.518 1.136 . . . . 0.0 111.031 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 6.4 p-10 -121.72 154.05 37.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 0.768 . . . . 0.0 109.248 -179.943 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.591 ' HG2' HD12 ' A' ' 103' ' ' LEU . 0.0 OUTLIER -97.87 138.62 34.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 110.998 -180.0 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -160.52 157.41 27.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.516 1.135 . . . . 0.0 109.309 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 33.9 p -39.45 -88.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.474 1.109 . . . . 0.0 110.038 179.958 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -49.16 167.62 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.471 1.107 . . . . 0.0 109.281 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 3.3 tp -91.82 -47.2 14.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 18.8 m -56.7 -20.42 21.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.985 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.638 HG22 ' NH1' ' A' ' 38' ' ' ARG . 41.8 t -94.44 -17.4 7.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.326 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.811 HG21 HG22 ' A' ' 87' ' ' VAL . 0.4 OUTLIER -80.21 -18.42 49.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.525 1.141 . . . . 0.0 110.396 179.964 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 0.581 ' O ' ' C ' ' A' ' 38' ' ' ARG . 0.1 OUTLIER -98.94 3.31 47.07 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.456 1.098 . . . . 0.0 110.978 179.993 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' ARG . . . . . 0.638 ' NH1' HG22 ' A' ' 35' ' ' VAL . 0.0 OUTLIER -22.42 -55.69 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.514 1.134 . . . . 0.0 110.269 179.964 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . 0.421 ' N ' ' O ' ' A' ' 37' ' ' MET . 0.1 OUTLIER -135.86 60.93 1.67 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 109.969 -179.951 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.751 ' CZ ' HG11 ' A' ' 87' ' ' VAL . 0.2 OUTLIER -99.26 82.02 2.64 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.499 1.124 . . . . 0.0 110.965 -179.969 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 12.4 mttt -120.06 131.7 55.19 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.447 1.092 . . . . 0.0 109.313 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.491 ' HB2' ' CZ ' ' A' ' 25' ' ' TYR . 49.3 ttp180 -57.43 129.66 42.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.54 1.15 . . . . 0.0 110.28 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -136.12 166.05 24.3 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.482 1.114 . . . . 0.0 110.328 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' PHE . . . . . 0.585 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 4.7 t80 -82.76 143.26 30.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.436 1.085 . . . . 0.0 111.004 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' PHE . . . . . 0.58 ' CD1' ' HB2' ' A' ' 24' ' ' LEU . 21.2 m-85 -132.13 114.55 14.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 110.959 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 3.0 t-160 -115.35 122.19 45.12 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.462 1.102 . . . . 0.0 109.598 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . 58.5 tp -85.5 129.03 34.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.321 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' ILE . . . . . 0.445 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.2 OUTLIER -134.99 148.99 28.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 179.978 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . 0.527 ' HG3' ' CE1' ' A' ' 55' ' ' TYR . 27.9 tt0 -88.12 136.85 32.78 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.457 1.098 . . . . 0.0 110.321 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.696 HD11 ' ND2' ' A' ' 56' ' ' ASN . 1.6 mm? -53.64 -171.45 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.261 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . 0.483 ' C ' ' O ' ' A' ' 50' ' ' LEU . . . -30.67 -50.77 0.21 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.439 1.087 . . . . 0.0 110.979 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 8.2 t0 175.31 66.94 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 0.772 . . . . 0.0 109.343 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 177.7 -95.16 0.1 OUTLIER Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.458 1.099 . . . . 0.0 111.02 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . 0.543 ' C ' HD23 ' A' ' 50' ' ' LEU . 53.8 m -61.9 173.63 1.02 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.447 0.734 . . . . 0.0 109.998 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' TYR . . . . . 0.81 ' HB2' HG21 ' A' ' 122' ' ' ILE . 2.3 m-85 -121.88 167.29 13.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.097 . . . . 0.0 110.938 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . 0.696 ' ND2' HD11 ' A' ' 50' ' ' LEU . 9.3 m-20 -154.62 128.57 8.82 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.538 1.149 . . . . 0.0 109.27 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.552 HD22 HD21 ' A' ' 119' ' ' LEU . 12.0 tp -94.02 113.32 25.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 109.246 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 6.5 m-20 -114.48 141.55 47.55 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.313 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 59' ' ' PHE . . . . . 0.504 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 4.2 p90 -123.64 148.98 45.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 111.035 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 60' ' ' TYR . . . . . 0.623 ' CD1' HG22 ' A' ' 65' ' ' ILE . 13.3 m-85 -125.71 171.35 10.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.983 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.1 -22.37 61.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 109.29 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 2.2 p30 -148.52 -179.85 7.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 109.256 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 63' ' ' GLU . . . . . 0.585 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 3.8 mt-10 -67.7 -33.89 75.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.548 1.155 . . . . 0.0 110.259 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 19.7 mttm -63.22 88.46 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.591 1.182 . . . . 0.0 109.318 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.623 HG22 ' CD1' ' A' ' 60' ' ' TYR . 0.4 OUTLIER -82.74 -140.29 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.478 1.111 . . . . 0.0 109.298 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . 0.41 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 4.1 t 79.74 -53.78 0.4 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.983 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 16.8 mttt -66.17 -168.03 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.578 1.174 . . . . 0.0 109.292 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -73.04 124.66 90.93 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 110.338 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 154.31 42.53 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.513 1.796 . . . . 0.0 110.999 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . 0.48 ' HB2' ' CD2' ' A' ' 59' ' ' PHE . 0.0 OUTLIER -59.28 -33.43 71.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 0.0 109.277 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.504 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -177.7 159.15 24.85 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.458 1.099 . . . . 0.0 110.996 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 5.2 p -125.46 151.34 46.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 0.742 . . . . 0.0 110.048 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.634 HG22 HD12 ' A' ' 75' ' ' LEU . 4.3 mt -112.48 131.16 64.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.259 -179.952 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 13.5 m-85 -86.9 81.17 8.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 111.049 179.965 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 75' ' ' LEU . . . . . 0.634 HD12 HG22 ' A' ' 73' ' ' ILE . 0.3 OUTLIER -53.94 -20.3 5.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 0.0 109.308 -179.977 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 46.7 t0 -71.37 -19.8 62.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 109.29 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 15.3 m -108.67 -29.48 8.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.145 . . . . 0.0 110.004 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . 0.843 ' SG ' HD21 ' A' ' 123' ' ' LEU . 53.2 t -43.82 130.15 5.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 108.305 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 3.5 mtp -89.56 -34.76 16.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.99 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 165.52 166.46 24.55 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.571 1.169 . . . . 0.0 111.044 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.664 HG22 ' CD1' ' A' ' 94' ' ' LEU . 17.6 t -98.96 136.97 27.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.511 0.771 . . . . 0.0 109.327 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 0.561 HG22 ' O ' ' A' ' 93' ' ' GLU . 35.0 m -115.0 164.54 11.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.459 1.1 . . . . 0.0 109.317 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 46.5 mt-30 -101.96 128.29 48.44 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.518 1.136 . . . . 0.0 110.34 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 84' ' ' ASN . . . . . 0.55 HD21 HG23 ' A' ' 87' ' ' VAL . 31.2 t30 -127.07 101.42 6.53 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.553 1.158 . . . . 0.0 109.31 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 11.6 t-20 -97.66 19.1 14.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 0.0 109.286 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -85.38 -58.25 2.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.138 . . . . 0.0 109.311 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . 0.811 HG22 HG21 ' A' ' 36' ' ' THR . 59.9 t -65.62 -82.83 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 109.265 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 6.3 mpt_? -109.31 152.12 25.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.557 1.161 . . . . 0.0 110.332 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 1.3 mmt85 -50.11 -23.81 2.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 110.321 179.951 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 90' ' ' PHE . . . . . 0.598 ' CZ ' ' OE1' ' A' ' 109' ' ' GLU . 12.0 m-85 -135.47 71.11 1.43 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.98 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -126.49 129.9 49.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.288 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . 0.49 ' CD1' ' N ' ' A' ' 92' ' ' PHE . 3.0 p90 -124.57 142.09 51.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.979 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 93' ' ' GLU . . . . . 0.561 ' O ' HG22 ' A' ' 82' ' ' VAL . 1.4 tt0 -99.39 143.73 29.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 0.0 110.296 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.932 HD11 HD13 ' A' ' 119' ' ' LEU . 4.4 mm? -99.51 103.94 15.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.282 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 9.2 mmtt -75.1 103.72 5.39 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.551 1.157 . . . . 0.0 109.287 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 62.6 mmm -94.75 166.39 12.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 110.988 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -96.28 -12.85 23.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.573 1.171 . . . . 0.0 110.258 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -87.35 43.86 1.14 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 0.0 109.298 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 99' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 39.87 65.0 0.78 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.542 1.151 . . . . 0.0 109.298 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 100' ' ' SER . . . . . . . . . . . . . 47.3 m -172.92 166.56 5.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 110.02 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . 0.425 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 1.4 p -163.37 140.96 7.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.53 1.143 . . . . 0.0 110.019 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . . . . . . . . . 19.6 m-85 -105.0 138.39 41.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 111.005 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 103' ' ' LEU . . . . . 0.595 HD13 ' HE1' ' A' ' 40' ' ' PHE . 0.4 OUTLIER -95.17 98.59 10.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.28 -179.937 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . 0.723 HD12 HD21 ' A' ' 94' ' ' LEU . 71.4 mt -98.47 160.04 14.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . 0.77 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -162.91 144.79 10.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 1.102 . . . . 0.0 109.31 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 106' ' ' ALA . . . . . 0.894 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -111.27 179.04 4.15 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.131 . . . . 0.0 109.344 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 25.0 t0 -83.51 -39.32 20.61 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 109.273 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 4.5 m -124.51 157.73 34.61 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 109.984 -179.96 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 109' ' ' GLU . . . . . 0.598 ' OE1' ' CZ ' ' A' ' 90' ' ' PHE . 1.0 OUTLIER -48.27 -47.7 36.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 110.312 -179.981 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.674 HG13 ' H ' ' A' ' 111' ' ' GLU . 0.9 OUTLIER -53.47 -67.37 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 109.321 179.96 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . 0.894 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 1.3 mt-10 -45.46 -25.31 0.41 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.274 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 112' ' ' MET . . . . . 0.47 ' HB2' ' HB3' ' A' ' 106' ' ' ALA . 2.5 ttp -86.37 -34.66 20.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.439 1.087 . . . . 0.0 110.982 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 113' ' ' GLU . . . . . 0.46 ' N ' ' O ' ' A' ' 110' ' ' VAL . 5.7 pt-20 -79.25 -39.12 33.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 110.318 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -50.43 -52.32 38.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.534 1.146 . . . . 0.0 110.306 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 115' ' ' TRP . . . . . 0.868 ' CD1' HD11 ' A' ' 24' ' ' LEU . 59.5 m95 -62.0 -51.09 69.46 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.521 1.138 . . . . 0.0 108.045 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 116' ' ' ILE . . . . . 0.45 ' O ' ' ND2' ' A' ' 120' ' ' ASN . 12.4 mt -48.05 -24.04 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.459 1.099 . . . . 0.0 109.316 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 117' ' ' THR . . . . . 0.424 ' O ' ' N ' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -89.32 -43.35 11.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 110.411 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 118' ' ' ILE . . . . . 0.655 ' O ' HD12 ' A' ' 122' ' ' ILE . 0.7 OUTLIER -60.71 -62.48 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.139 . . . . 0.0 109.347 179.977 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.932 HD13 HD11 ' A' ' 94' ' ' LEU . 76.7 mt -50.96 -47.58 61.24 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.446 1.091 . . . . 0.0 109.341 179.947 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 120' ' ' ASN . . . . . 0.45 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 67.9 m-20 -63.5 -33.82 76.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.135 . . . . 0.0 109.278 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . 0.597 ' HB3' HD13 ' A' ' 18' ' ' ILE . 0.5 OUTLIER -56.7 -63.31 1.24 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 0.0 109.313 179.987 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . 0.81 HG21 ' HB2' ' A' ' 55' ' ' TYR . 5.2 mp -59.56 -36.23 63.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.293 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 123' ' ' LEU . . . . . 0.843 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -62.11 -53.95 48.13 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 179.973 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -67.85 -42.06 81.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 110.245 -179.952 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 125' ' ' LEU . . . . . 0.697 ' CD2' HD11 ' A' ' 18' ' ' ILE . 1.7 mp -65.73 -31.44 72.43 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.477 1.11 . . . . 0.0 109.282 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 126' ' ' ASN . . . . . 0.439 ' N ' ' O ' ' A' ' 122' ' ' ILE . 2.7 m-20 -60.49 -34.46 74.09 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 109.262 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.0 t80 -68.18 -40.43 82.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.145 . . . . 0.0 111.002 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -79.21 -24.77 42.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 110.276 -179.949 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -70.53 -40.97 73.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.282 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -54.57 -54.22 44.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.312 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 7.3 mmt -62.31 -24.0 67.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 110.996 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 1.2 mm-40 -78.11 -35.92 48.65 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 110.274 -179.943 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 133' ' ' GLU . . . . . 0.438 ' HG2' ' N ' ' A' ' 134' ' ' LYS . 2.3 pt-20 -78.28 -31.26 48.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 110.299 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 134' ' ' LYS . . . . . 0.438 ' N ' ' HG2' ' A' ' 133' ' ' GLU . 23.9 mttt -48.72 -50.17 34.73 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.116 . . . . 0.0 109.283 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 11.6 mmt180 -104.55 57.46 0.7 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.305 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 10.0 t30 -153.17 103.27 2.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.12 . . . . 0.0 109.3 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -144.55 -59.01 0.02 OUTLIER Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.526 1.141 . . . . 0.0 110.965 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 3.9 t70 -45.09 167.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 0.793 . . . . 0.0 109.307 -179.942 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 33.3 t 66.38 121.33 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 1.129 . . . . 0.0 109.978 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 8.2 m80 -156.09 169.87 23.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 109.634 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER 67.18 170.97 0.26 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 110.262 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 40.66 89.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 109.319 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -161.78 165.83 27.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.275 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 32.8 tt0 -75.25 88.59 2.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.142 . . . . 0.0 110.348 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -116.03 -58.52 2.09 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.542 1.151 . . . . 0.0 110.031 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . 150.75 129.03 1.58 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.53 1.144 . . . . 0.0 110.998 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 177.22 8.88 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.492 1.785 . . . . 0.0 110.995 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 22.0 p -121.7 168.96 11.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.46 1.1 . . . . 0.0 109.977 -179.943 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -138.34 112.36 8.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.461 1.101 . . . . 0.0 109.985 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.973 0 O-C-N 124.525 1.14 . . . . 0.0 110.986 179.962 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 N-CA-C 110.993 -0.843 . . . . 0.0 110.993 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 17.6 p -85.43 147.13 26.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 0.764 . . . . 0.0 109.983 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -165.08 91.9 0.55 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.134 . . . . 0.0 109.995 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -87.37 -141.86 7.23 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.495 1.122 . . . . 0.0 110.95 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 7.7 t -138.31 80.39 1.79 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.52 0.777 . . . . 0.0 110.011 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 88.6 p -144.41 164.59 30.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.101 . . . . 0.0 109.984 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -175.3 108.37 0.26 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.462 1.101 . . . . 0.0 110.979 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -153.25 155.31 36.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 0.765 . . . . 0.0 109.253 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -174.18 111.35 0.16 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 0.0 109.323 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 79.7 p -73.53 150.84 41.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.521 1.138 . . . . 0.0 109.991 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 9.0 tp -96.16 142.63 28.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.116 . . . . 0.0 109.294 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 137.65 67.32 0.05 OUTLIER Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.459 1.099 . . . . 0.0 110.991 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 27.3 p -52.39 123.43 10.87 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 0.779 . . . . 0.0 109.99 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 73.5 mt-30 -116.77 171.48 7.86 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.525 1.141 . . . . 0.0 110.301 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -143.69 110.09 5.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.338 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 142.83 91.04 0.14 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.501 1.126 . . . . 0.0 111.013 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -82.89 -125.18 0.94 Allowed Glycine 0 CA--C 1.53 1.03 0 N-CA-C 110.96 -0.856 . . . . 0.0 110.96 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.715 HD11 ' CD2' ' A' ' 125' ' ' LEU . 1.1 mt -114.06 -169.97 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.539 0.788 . . . . 0.0 109.291 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . 0.643 ' H ' HG22 ' A' ' 18' ' ' ILE . 0.0 OUTLIER 166.66 170.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.423 1.077 . . . . 0.0 110.441 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.587 ' HG2' ' CH2' ' A' ' 115' ' ' TRP . 6.2 tttm 178.3 149.84 0.22 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.336 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 13.7 p-80 -150.36 154.22 37.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 0.0 109.575 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 151.51 161.07 9.85 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.503 1.127 . . . . 0.0 111.014 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' TRP . . . . . 0.45 ' HB3' ' CD ' ' A' ' 42' ' ' ARG . 72.3 m95 -71.57 124.51 24.84 Favored 'General case' 0 C--N 1.324 -0.514 0 N-CA-C 108.019 -1.104 . . . . 0.0 108.019 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.475 HD22 ' CD1' ' A' ' 115' ' ' TRP . 7.6 tp -129.91 154.85 46.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 109.314 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . 0.552 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 49.9 m-85 -104.91 119.37 38.86 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.131 . . . . 0.0 110.984 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 2.0 tttm -119.27 140.45 50.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 109.257 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -135.62 -138.65 3.89 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.425 1.078 . . . . 0.0 110.967 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 6.6 t30 -156.56 112.49 2.98 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.502 0.766 . . . . 0.0 109.279 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.403 ' HA ' ' OG1' ' A' ' 36' ' ' THR . 0.0 OUTLIER -58.74 163.42 3.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 110.972 179.998 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 15.8 t30 177.48 154.66 0.29 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.416 1.073 . . . . 0.0 109.327 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 2.5 m -42.61 -61.36 1.25 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.547 1.154 . . . . 0.0 109.988 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -68.05 119.23 12.33 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 1.137 . . . . 0.0 109.275 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.451 HG23 ' N ' ' A' ' 34' ' ' SER . 0.7 OUTLIER -51.63 -52.15 22.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.268 179.998 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . 0.451 ' N ' HG23 ' A' ' 33' ' ' ILE . 32.5 t -46.34 -29.51 1.7 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.492 1.12 . . . . 0.0 110.022 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.416 ' O ' ' N ' ' A' ' 38' ' ' ARG . 85.2 t -88.51 -50.61 13.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.3 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.571 ' O ' HD12 ' A' ' 103' ' ' LEU . 0.4 OUTLIER -39.59 -31.56 0.1 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.485 1.116 . . . . 0.0 110.371 -179.999 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 0.483 ' HA ' ' CE2' ' A' ' 40' ' ' PHE . 0.6 OUTLIER -78.76 -48.05 15.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.438 1.086 . . . . 0.0 110.986 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' ARG . . . . . 0.416 ' N ' ' O ' ' A' ' 35' ' ' VAL . 3.3 mmm180 51.92 51.54 16.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.105 . . . . 0.0 110.295 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . 0.407 ' C ' ' O ' ' A' ' 38' ' ' ARG . 3.1 m 38.88 71.98 0.15 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.479 1.112 . . . . 0.0 110.002 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.593 ' CZ ' HD13 ' A' ' 103' ' ' LEU . 64.4 m-85 -39.47 118.53 0.84 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.54 1.15 . . . . 0.0 110.964 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 4.5 mmtt -102.05 122.84 44.87 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.155 . . . . 0.0 109.316 179.95 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.552 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 52.1 ttp180 -77.66 122.81 25.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.152 . . . . 0.0 110.268 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 4.2 mtt85 -135.15 160.06 39.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 110.282 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' PHE . . . . . 0.493 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 38.2 t80 -82.92 99.61 9.88 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 111.01 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' PHE . . . . . 0.567 ' CD2' ' HB3' ' A' ' 59' ' ' PHE . 35.9 m-85 -90.61 106.03 18.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.549 1.155 . . . . 0.0 111.01 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 1.8 t-160 -105.82 128.82 53.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.594 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . 0.607 HD23 ' HA ' ' A' ' 19' ' ' THR . 64.7 tp -88.32 129.42 35.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 109.271 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' ILE . . . . . 0.425 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -133.91 144.86 34.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 109.303 -179.984 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . 0.583 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 48.8 tt0 -84.56 134.83 34.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 110.255 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.591 HD23 ' C ' ' A' ' 54' ' ' SER . 1.4 mm? -54.36 -170.96 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.459 1.099 . . . . 0.0 109.276 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . 0.488 ' C ' ' O ' ' A' ' 50' ' ' LEU . . . -29.97 -51.18 0.17 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.519 1.137 . . . . 0.0 110.986 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 13.7 t0 175.76 73.7 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 0.734 . . . . 0.0 109.323 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 164.44 -88.58 0.1 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.497 1.123 . . . . 0.0 110.981 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . 0.591 ' C ' HD23 ' A' ' 50' ' ' LEU . 33.7 p -61.72 165.53 5.07 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.531 0.783 . . . . 0.0 109.967 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' TYR . . . . . 0.614 ' HB2' HG21 ' A' ' 122' ' ' ILE . 2.2 m-85 -119.58 166.22 13.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.12 . . . . 0.0 110.964 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . 0.523 ' ND2' HD11 ' A' ' 50' ' ' LEU . 6.1 m-20 -153.21 130.27 11.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 109.28 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.724 HD23 HD12 ' A' ' 73' ' ' ILE . 19.9 tp -92.36 103.15 15.62 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.284 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 1.4 m-20 -105.34 132.43 51.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.29 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 59' ' ' PHE . . . . . 0.567 ' HB3' ' CD2' ' A' ' 45' ' ' PHE . 8.7 p90 -112.7 142.04 45.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.55 1.156 . . . . 0.0 111.002 -180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 60' ' ' TYR . . . . . 0.488 ' CE2' ' HB ' ' A' ' 65' ' ' ILE . 27.6 m-85 -115.18 175.41 5.52 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.12 . . . . 0.0 110.973 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . 0.43 ' HG2' ' N ' ' A' ' 62' ' ' ASP . 0.0 OUTLIER -73.92 -28.21 61.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.096 . . . . 0.0 109.275 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 62' ' ' ASP . . . . . 0.43 ' N ' ' HG2' ' A' ' 61' ' ' LYS . 0.0 OUTLIER -145.23 -170.66 3.49 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.116 . . . . 0.0 109.31 179.998 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 63' ' ' GLU . . . . . 0.493 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 27.8 mt-10 -73.12 -36.28 66.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 110.287 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 13.5 mttm -65.76 100.05 0.51 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.277 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.491 ' O ' ' CB ' ' A' ' 66' ' ' SER . 0.5 OUTLIER -88.69 -141.94 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.106 . . . . 0.0 109.282 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . 0.491 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.3 t 84.62 -48.91 0.1 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 109.982 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 25.1 mttt -67.83 -163.8 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.273 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.401 ' HA ' ' HD3' ' A' ' 69' ' ' PRO . 0.0 OUTLIER -85.01 131.49 48.62 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 110.245 -179.943 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 69' ' ' PRO . . . . . 0.401 ' HD3' ' HA ' ' A' ' 68' ' ' GLU . 18.4 Cg_endo -74.99 160.78 39.78 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.45 1.763 . . . . 0.0 110.968 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -75.05 -23.79 58.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 109.239 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.407 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . 178.68 -152.23 11.17 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.517 1.136 . . . . 0.0 111.003 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . 0.416 ' HA ' ' O ' ' A' ' 57' ' ' LEU . 24.5 t -177.15 157.01 1.32 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 0.781 . . . . 0.0 110.0 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.871 HG22 HD23 ' A' ' 75' ' ' LEU . 11.6 mt -110.43 114.95 48.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.52 1.137 . . . . 0.0 109.288 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -70.11 76.16 0.5 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 110.989 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 75' ' ' LEU . . . . . 0.871 HD23 HG22 ' A' ' 73' ' ' ILE . 7.9 mt -51.05 -24.71 4.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 109.299 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 43.5 t0 -61.2 -21.0 63.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.125 . . . . 0.0 109.283 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 4.0 m -109.24 -28.51 8.97 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 109.993 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . 0.832 ' SG ' HD21 ' A' ' 123' ' ' LEU . 48.6 t -46.35 123.92 5.26 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.509 1.131 . . . . 0.0 108.315 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 2.5 mtp -82.36 -36.0 27.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.554 1.159 . . . . 0.0 111.029 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . 0.455 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 167.1 171.6 33.37 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.519 1.137 . . . . 0.0 110.974 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.845 HG22 HD12 ' A' ' 94' ' ' LEU . 63.0 t -104.74 134.78 45.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.451 0.736 . . . . 0.0 109.282 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 0.586 HG22 ' O ' ' A' ' 93' ' ' GLU . 16.9 m -106.73 171.91 1.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 109.27 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 28.0 mt-30 -108.49 115.87 30.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 110.261 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 84' ' ' ASN . . . . . 0.405 HD22 HG22 ' A' ' 87' ' ' VAL . 3.8 t30 -119.15 83.67 2.07 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.146 . . . . 0.0 109.306 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 28.8 t-20 -91.59 35.67 0.95 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 26.5 mmtm -100.68 -67.79 0.84 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 0.0 109.242 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . 0.589 HG23 ' H ' ' A' ' 88' ' ' ARG . 20.6 m -54.85 -59.41 2.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 0.0 109.285 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 88' ' ' ARG . . . . . 0.589 ' H ' HG23 ' A' ' 87' ' ' VAL . 3.4 mtt-85 -124.65 154.98 39.92 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.54 1.15 . . . . 0.0 110.322 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 5.4 mpt_? -55.99 -28.13 55.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 110.27 -179.948 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 90' ' ' PHE . . . . . 0.457 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 8.6 m-85 -134.51 70.73 1.44 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.55 1.156 . . . . 0.0 110.953 -179.943 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 91' ' ' ALA . . . . . 0.43 ' HB2' ' HB2' ' A' ' 88' ' ' ARG . . . -125.73 131.5 52.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.318 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . 0.574 ' CD1' ' N ' ' A' ' 92' ' ' PHE . 0.9 OUTLIER -126.8 141.93 51.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 111.046 179.962 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 93' ' ' GLU . . . . . 0.586 ' O ' HG22 ' A' ' 82' ' ' VAL . 4.2 tt0 -99.95 145.22 28.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 110.304 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.845 HD12 HG22 ' A' ' 81' ' ' VAL . 2.5 mm? -101.2 112.81 25.4 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 0.0 109.316 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 20.6 mmtt -84.12 113.37 21.0 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.547 1.154 . . . . 0.0 109.268 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 1.7 mtp -99.28 175.05 6.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 110.974 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -105.87 -13.87 15.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 110.313 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -88.63 40.91 0.99 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.327 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 99' ' ' LYS . . . . . 0.504 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.1 OUTLIER 47.29 85.96 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.135 . . . . 0.0 109.291 179.966 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 100' ' ' SER . . . . . 0.504 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 1.7 m 159.29 171.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.97 -179.956 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . 0.455 ' CB ' ' O ' ' A' ' 94' ' ' LEU . 1.5 p -165.11 145.49 7.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.445 1.091 . . . . 0.0 110.007 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . 0.548 ' HB2' HD23 ' A' ' 94' ' ' LEU . 32.2 m-85 -101.14 150.37 23.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 111.044 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 103' ' ' LEU . . . . . 0.593 HD13 ' CZ ' ' A' ' 40' ' ' PHE . 0.4 OUTLIER -107.36 97.72 7.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.133 . . . . 0.0 109.302 -179.991 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . 0.718 HD22 HD21 ' A' ' 94' ' ' LEU . 5.0 mp -93.28 157.98 15.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.471 1.107 . . . . 0.0 109.343 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -162.27 147.36 12.6 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 106' ' ' ALA . . . . . 0.727 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -122.17 178.84 4.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.471 1.107 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 22.6 m-20 -88.44 -31.06 18.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.285 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 56.9 m -127.64 159.42 34.75 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 109.98 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 109' ' ' GLU . . . . . 0.444 ' O ' ' N ' ' A' ' 113' ' ' GLU . 8.5 pt-20 -53.95 -44.36 70.65 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.11 . . . . 0.0 110.267 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.694 HG13 ' H ' ' A' ' 111' ' ' GLU . 3.2 p -53.51 -62.74 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . 0.727 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 4.9 mt-10 -53.24 -19.54 3.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 110.327 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 112' ' ' MET . . . . . 0.629 ' O ' HD12 ' A' ' 116' ' ' ILE . 2.8 ttp -90.77 -31.39 16.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.437 1.086 . . . . 0.0 110.963 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 113' ' ' GLU . . . . . 0.444 ' N ' ' O ' ' A' ' 109' ' ' GLU . 8.6 pt-20 -86.21 -37.52 18.57 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.154 . . . . 0.0 110.31 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 2.3 mt-10 -47.0 -69.17 0.14 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.265 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 115' ' ' TRP . . . . . 0.587 ' CH2' ' HG2' ' A' ' 20' ' ' LYS . 95.7 m95 -51.3 -51.98 49.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 108.053 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 116' ' ' ILE . . . . . 0.629 HD12 ' O ' ' A' ' 112' ' ' MET . 11.8 mt -43.65 -33.06 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 109.33 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 117' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -88.11 -39.69 14.37 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 110.44 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 118' ' ' ILE . . . . . 0.571 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -63.73 -59.63 3.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.144 . . . . 0.0 109.271 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.673 HD21 HD22 ' A' ' 57' ' ' LEU . 67.2 mt -54.29 -48.86 70.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 1.101 . . . . 0.0 109.301 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 120' ' ' ASN . . . . . 0.441 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 76.9 m-20 -61.64 -31.29 71.38 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 0.0 109.303 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -61.62 -61.63 2.38 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.489 1.118 . . . . 0.0 109.3 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . 0.614 HG21 ' HB2' ' A' ' 55' ' ' TYR . 4.4 mp -60.91 -26.14 37.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 0.0 109.277 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 123' ' ' LEU . . . . . 0.832 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -73.83 -53.13 10.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.315 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -68.39 -38.05 80.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 110.364 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 125' ' ' LEU . . . . . 0.715 ' CD2' HD11 ' A' ' 18' ' ' ILE . 0.6 OUTLIER -69.82 -30.74 68.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 179.971 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 126' ' ' ASN . . . . . 0.433 ' ND2' ' O ' ' A' ' 122' ' ' ILE . 2.4 m-20 -61.92 -32.76 73.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.311 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.5 t80 -68.72 -40.06 80.13 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.463 1.102 . . . . 0.0 110.987 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 4.8 mt-10 -79.83 -26.11 40.58 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 110.311 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 129' ' ' ALA . . . . . 0.43 ' HA ' ' NE2' ' A' ' 132' ' ' GLN . . . -69.53 -23.77 63.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -77.4 -47.87 18.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 0.0 109.278 -179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 17.8 mmt -65.73 -28.68 69.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 110.996 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 132' ' ' GLN . . . . . 0.483 ' CG ' ' N ' ' A' ' 133' ' ' GLU . 1.4 pt20 -74.63 -46.17 40.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.446 1.091 . . . . 0.0 110.31 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 133' ' ' GLU . . . . . 0.483 ' N ' ' CG ' ' A' ' 132' ' ' GLN . 3.3 pt-20 -66.5 -32.62 74.1 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 110.288 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 134' ' ' LYS . . . . . 0.434 ' N ' ' HG2' ' A' ' 133' ' ' GLU . 4.3 tttm -40.19 -49.94 2.67 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.467 1.104 . . . . 0.0 109.307 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -97.67 49.44 1.03 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 110.306 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -167.07 96.68 0.51 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.113 . . . . 0.0 109.279 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -153.25 -89.62 0.07 OUTLIER Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.472 1.107 . . . . 0.0 111.005 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -54.03 150.39 8.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.554 0.796 . . . . 0.0 109.315 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 56.7 m -48.22 117.73 2.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.537 1.148 . . . . 0.0 110.0 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -106.32 173.4 6.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 109.568 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -80.13 94.65 6.04 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 110.335 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -167.6 162.49 14.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.311 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -57.87 -172.92 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 0.0 109.292 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 144' ' ' GLU . . . . . 0.452 ' CG ' ' N ' ' A' ' 145' ' ' SER . 4.1 pm0 -68.88 -136.52 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 110.322 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 145' ' ' SER . . . . . 0.452 ' N ' ' CG ' ' A' ' 144' ' ' GLU . 0.1 OUTLIER -156.8 157.7 35.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 109.946 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -48.52 155.48 1.46 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.509 1.131 . . . . 0.0 111.023 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 163.2 35.75 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.469 1.773 . . . . 0.0 110.973 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 63.2 p -163.63 163.48 24.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 110.012 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 62.7 p -149.82 157.83 43.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.025 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.039 0 O-C-N 124.553 1.158 . . . . 0.0 110.973 -179.968 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.967 0 N-CA-C 110.983 -0.847 . . . . 0.0 110.983 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -71.96 97.0 1.78 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.515 0.774 . . . . 0.0 109.971 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 32.3 t -140.09 -58.55 0.55 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.974 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -64.07 -150.09 0.05 OUTLIER Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.479 1.112 . . . . 0.0 111.027 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 11.1 m 62.24 161.88 0.08 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 0.766 . . . . 0.0 110.003 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 32.2 t -86.2 126.25 34.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 109.979 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -150.5 142.63 9.79 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.464 1.103 . . . . 0.0 111.018 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -149.96 58.9 0.98 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.543 0.79 . . . . 0.0 109.333 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.48 ' O ' HD13 ' A' ' 11' ' ' LEU . . . -75.03 179.7 4.83 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.513 1.133 . . . . 0.0 109.317 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.6 m -94.09 105.29 17.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 110.009 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.711 HD13 ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -109.7 179.9 4.0 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.281 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 140.81 -110.39 0.66 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.469 1.106 . . . . 0.0 110.965 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 12.5 m 60.77 85.6 0.11 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.451 0.736 . . . . 0.0 109.997 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 176.73 160.29 0.37 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.486 1.116 . . . . 0.0 110.317 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 2.9 ttmt 54.29 173.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 109.321 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 124.7 -77.86 0.37 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.515 1.134 . . . . 0.0 110.964 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 58.2 59.31 11.05 Favored Glycine 0 CA--C 1.53 1.011 0 N-CA-C 111.004 -0.838 . . . . 0.0 111.004 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.757 HD11 ' CD2' ' A' ' 125' ' ' LEU . 2.4 mt -116.9 179.33 1.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.471 0.747 . . . . 0.0 109.329 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . 0.678 ' H ' HG22 ' A' ' 18' ' ' ILE . 0.0 OUTLIER 168.64 171.82 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 110.397 179.984 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.562 ' HG2' ' CH2' ' A' ' 115' ' ' TRP . 0.0 OUTLIER 162.75 158.23 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 0.0 109.302 179.96 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . 0.423 ' N ' ' HG3' ' A' ' 20' ' ' LYS . 10.8 p-80 -139.96 173.02 11.94 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.562 1.164 . . . . 0.0 109.605 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 148.37 164.92 11.71 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.517 1.136 . . . . 0.0 111.014 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 48.0 m95 -96.01 118.99 33.7 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.97 HD11 ' CD1' ' A' ' 115' ' ' TRP . 7.2 mt -111.08 -176.53 2.98 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.52 1.138 . . . . 0.0 109.325 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . 0.759 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 25.5 m-85 -124.66 90.68 3.29 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.418 1.074 . . . . 0.0 110.971 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 4.7 tttm -75.45 156.13 35.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 109.297 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -171.39 167.84 40.95 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.52 1.137 . . . . 0.0 110.992 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 36.4 p-10 -117.03 120.43 38.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.532 0.784 . . . . 0.0 109.351 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.542 ' CE ' HD13 ' A' ' 103' ' ' LEU . 0.0 OUTLIER -74.27 136.98 42.66 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 110.993 -179.979 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . 0.748 ' ND2' HG12 ' A' ' 35' ' ' VAL . 4.5 p30 -154.96 163.18 40.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 3.3 p -44.68 -73.79 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.995 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -54.82 120.65 7.13 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.482 1.114 . . . . 0.0 109.316 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -65.52 -30.77 51.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.484 1.115 . . . . 0.0 109.297 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 11.9 t -63.28 -21.92 66.55 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 110.002 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.748 HG12 ' ND2' ' A' ' 30' ' ' ASN . 17.6 t -94.22 -31.55 4.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.535 1.147 . . . . 0.0 109.277 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.481 ' N ' ' OD1' ' A' ' 30' ' ' ASN . 0.4 OUTLIER -61.65 -13.61 23.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 110.362 179.997 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 1.6 mtt -97.33 -54.26 3.21 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 111.007 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' ARG . . . . . 0.422 ' NE ' ' HA ' ' A' ' 38' ' ' ARG . 4.1 mmp_? 39.41 56.14 2.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 110.264 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . 0.425 ' O ' ' C ' ' A' ' 40' ' ' PHE . 48.9 m 50.23 67.51 0.9 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 109.994 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.563 ' CZ ' HG11 ' A' ' 87' ' ' VAL . 0.2 OUTLIER -36.14 100.06 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.47 1.106 . . . . 0.0 110.992 179.98 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.95 161.15 14.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.448 1.093 . . . . 0.0 109.317 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.552 ' HB3' ' CE1' ' A' ' 25' ' ' TYR . 0.0 OUTLIER -115.0 153.09 31.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 0.0 110.321 179.969 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -148.49 159.01 44.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 110.323 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' PHE . . . . . 0.598 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 8.7 t80 -83.12 102.79 12.07 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 110.969 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' PHE . . . . . 1.054 ' CD2' HD11 ' A' ' 57' ' ' LEU . 4.4 m-85 -81.8 102.45 10.81 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 111.003 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.486 ' ND1' HD12 ' A' ' 65' ' ' ILE . 3.9 t-160 -108.52 122.41 46.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 109.575 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . 0.563 HD21 HD11 ' A' ' 122' ' ' ILE . 63.4 tp -90.03 128.97 36.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.14 . . . . 0.0 109.258 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' ILE . . . . . 0.448 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.3 OUTLIER -134.12 148.45 30.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.533 1.146 . . . . 0.0 109.315 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . 0.57 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 46.8 tt0 -89.18 135.93 33.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.507 1.129 . . . . 0.0 110.316 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.58 HD23 ' C ' ' A' ' 54' ' ' SER . 1.6 mm? -56.23 -170.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.305 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . 0.513 ' C ' ' O ' ' A' ' 50' ' ' LEU . . . -28.28 -54.75 0.13 Allowed Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.479 1.112 . . . . 0.0 111.023 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 11.5 t0 177.83 69.65 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.578 0.811 . . . . 0.0 109.307 179.939 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 169.1 -85.88 0.09 OUTLIER Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.494 1.121 . . . . 0.0 111.052 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . 0.58 ' C ' HD23 ' A' ' 50' ' ' LEU . 33.6 p -61.79 164.01 6.77 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 0.75 . . . . 0.0 110.007 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' TYR . . . . . 0.57 ' CE1' ' HB2' ' A' ' 49' ' ' GLN . 2.1 m-85 -121.02 172.03 8.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.45 1.094 . . . . 0.0 111.018 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . 0.764 ' HA ' HD22 ' A' ' 75' ' ' LEU . 26.7 m-20 -166.52 126.75 1.62 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 109.27 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 1.054 HD11 ' CD2' ' A' ' 45' ' ' PHE . 2.0 tm? -91.26 105.11 17.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 1.103 . . . . 0.0 109.336 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . 0.412 ' OD1' ' N ' ' A' ' 58' ' ' ASN . 0.7 OUTLIER -100.3 128.49 46.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 109.262 -179.968 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 59' ' ' PHE . . . . . 0.568 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 38.4 p90 -108.36 128.06 54.42 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 110.958 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 60' ' ' TYR . . . . . 0.439 ' CD1' HG22 ' A' ' 65' ' ' ILE . 29.4 m-85 -106.21 162.94 13.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 110.981 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . 0.411 ' HG2' ' N ' ' A' ' 62' ' ' ASP . 0.0 OUTLIER -61.0 -26.45 67.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.265 -179.988 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 62' ' ' ASP . . . . . 0.411 ' N ' ' HG2' ' A' ' 61' ' ' LYS . 6.2 m-20 -145.56 -163.62 1.76 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.259 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 63' ' ' GLU . . . . . 0.781 ' O ' HG23 ' A' ' 65' ' ' ILE . 2.6 mt-10 -77.56 -52.87 8.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 110.311 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 6.0 mtpt -47.58 100.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.781 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.5 OUTLIER -91.39 -142.19 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 109.301 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . 0.452 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 3.0 t 82.21 -51.56 0.22 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.12 . . . . 0.0 109.966 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 12.0 mttm -67.8 -167.13 0.07 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.294 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 33.6 mt-10 -76.82 124.24 87.57 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 110.294 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 140.8 25.68 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.473 1.775 . . . . 0.0 110.981 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . 0.499 ' HB2' ' CE1' ' A' ' 59' ' ' PHE . 0.0 OUTLIER -48.16 -33.03 7.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 109.338 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.568 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -174.46 -169.59 36.69 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.516 1.135 . . . . 0.0 111.018 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 7.2 t -159.27 161.95 36.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 0.753 . . . . 0.0 110.005 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.824 HG22 ' CD1' ' A' ' 75' ' ' LEU . 7.0 mt -117.21 116.22 51.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.546 1.154 . . . . 0.0 109.33 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 23.6 m-85 -77.85 80.34 4.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 111.023 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 75' ' ' LEU . . . . . 0.824 ' CD1' HG22 ' A' ' 73' ' ' ILE . 0.1 OUTLIER -51.31 -21.61 2.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.296 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 10.6 t70 -62.47 -25.52 68.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.48 1.112 . . . . 0.0 109.268 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . 0.417 ' O ' ' C ' ' A' ' 78' ' ' CYS . 0.9 OUTLIER -107.24 -33.8 7.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.586 1.178 . . . . 0.0 109.972 -179.985 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . 0.903 ' SG ' HD21 ' A' ' 123' ' ' LEU . 24.5 t -40.23 126.07 2.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 108.279 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -84.06 -37.74 21.71 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 111.028 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . 0.469 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 167.82 171.01 33.3 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.516 1.135 . . . . 0.0 110.964 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.876 HG22 HD13 ' A' ' 94' ' ' LEU . 45.6 t -104.22 124.15 58.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.484 0.755 . . . . 0.0 109.263 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 0.598 HG22 ' O ' ' A' ' 93' ' ' GLU . 29.7 m -100.14 168.39 1.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.137 . . . . 0.0 109.294 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 23.7 mt-30 -101.64 145.26 29.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 110.339 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 84' ' ' ASN . . . . . 0.476 ' CB ' ' O ' ' A' ' 91' ' ' ALA . 40.6 t30 -122.34 178.13 5.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 109.336 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . 0.421 ' CG ' ' O ' ' A' ' 84' ' ' ASN . 8.6 m120 -174.84 -38.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.312 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 5.1 mmtm -49.16 -54.95 13.99 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 0.0 109.314 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . 0.563 HG11 ' CZ ' ' A' ' 40' ' ' PHE . 44.8 t -69.65 -71.84 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.301 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -128.24 155.99 43.67 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.563 1.165 . . . . 0.0 110.256 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -55.96 -57.58 11.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.557 1.161 . . . . 0.0 110.24 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 90' ' ' PHE . . . . . 0.44 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 10.2 m-85 -101.52 81.12 2.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 111.037 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 91' ' ' ALA . . . . . 0.476 ' O ' ' CB ' ' A' ' 84' ' ' ASN . . . -143.84 139.72 29.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.438 1.086 . . . . 0.0 109.321 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . 0.595 ' CD1' ' N ' ' A' ' 92' ' ' PHE . 0.5 OUTLIER -133.18 143.01 48.92 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.508 1.13 . . . . 0.0 111.005 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 93' ' ' GLU . . . . . 0.598 ' O ' HG22 ' A' ' 82' ' ' VAL . 2.0 tt0 -99.96 142.43 31.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 110.337 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.876 HD13 HG22 ' A' ' 81' ' ' VAL . 1.1 mm? -98.42 105.46 17.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 109.282 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 12.0 mmtt -75.94 100.04 4.73 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.526 1.141 . . . . 0.0 109.334 179.941 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 69.9 mmm -88.69 166.43 14.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.113 . . . . 0.0 110.982 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . 0.405 ' O ' ' HG3' ' A' ' 97' ' ' GLN . 0.1 OUTLIER -102.29 -16.66 16.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.452 1.095 . . . . 0.0 110.28 -179.986 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 51.8 m-20 -85.96 44.51 1.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 109.308 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 99' ' ' LYS . . . . . 0.505 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.1 OUTLIER 45.1 87.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.294 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 100' ' ' SER . . . . . 0.505 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 0.3 OUTLIER 158.72 170.73 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.538 1.149 . . . . 0.0 110.008 179.954 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . 0.447 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.3 OUTLIER -163.31 134.54 4.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 109.946 -179.999 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . 0.509 ' CD2' HG12 ' A' ' 73' ' ' ILE . 26.3 m-85 -94.72 141.83 28.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 0.0 111.043 179.959 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 103' ' ' LEU . . . . . 0.542 HD13 ' CE ' ' A' ' 29' ' ' MET . 25.6 tp -101.7 96.61 7.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 1.155 . . . . 0.0 109.311 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . 0.642 HD22 ' CZ ' ' A' ' 45' ' ' PHE . 16.3 mt -90.97 153.96 19.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 109.301 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . 0.759 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -163.57 129.64 3.17 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 109.332 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 106' ' ' ALA . . . . . 0.838 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -101.62 175.26 5.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 109.264 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -83.06 -36.24 25.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 0.0 109.319 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -121.75 162.95 19.91 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 0.0 109.991 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 109' ' ' GLU . . . . . 0.417 ' HA ' ' HE2' ' A' ' 112' ' ' MET . 0.0 OUTLIER -55.57 -41.04 72.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 110.272 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.593 HG13 ' H ' ' A' ' 111' ' ' GLU . 0.2 OUTLIER -59.47 -70.03 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.294 -179.999 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . 0.838 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 2.6 mt-10 -41.65 -28.05 0.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 110.29 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 112' ' ' MET . . . . . 0.44 ' SD ' ' HA ' ' A' ' 90' ' ' PHE . 3.3 ttp -80.18 -40.29 27.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.143 . . . . 0.0 111.013 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 113' ' ' GLU . . . . . 0.512 ' N ' ' O ' ' A' ' 110' ' ' VAL . 11.6 pt-20 -75.81 -37.89 58.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.141 . . . . 0.0 110.314 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 114' ' ' GLU . . . . . 0.414 ' CB ' ' HE2' ' A' ' 20' ' ' LYS . 2.7 mt-10 -49.61 -63.78 1.01 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.436 1.085 . . . . 0.0 110.321 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 115' ' ' TRP . . . . . 0.97 ' CD1' HD11 ' A' ' 24' ' ' LEU . 84.0 m95 -55.66 -51.75 66.17 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 116' ' ' ILE . . . . . 0.473 HD11 ' HB3' ' A' ' 92' ' ' PHE . 20.3 mt -45.48 -25.85 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 117' ' ' THR . . . . . 0.428 ' O ' ' N ' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -90.9 -40.62 11.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 110.344 -179.966 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 118' ' ' ILE . . . . . 0.644 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -62.61 -62.44 1.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.119 . . . . 0.0 109.315 180.0 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.782 ' O ' HD22 ' A' ' 123' ' ' LEU . 78.5 mt -53.27 -38.74 63.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.309 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 120' ' ' ASN . . . . . 0.463 ' HB2' ' O ' ' A' ' 116' ' ' ILE . 33.6 m-20 -70.58 -34.31 72.04 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.459 1.1 . . . . 0.0 109.314 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . 0.558 ' HB3' HD13 ' A' ' 18' ' ' ILE . 0.3 OUTLIER -57.51 -64.36 0.92 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.267 -179.965 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . 0.588 HD12 ' O ' ' A' ' 118' ' ' ILE . 4.8 mp -58.08 -26.24 28.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.135 . . . . 0.0 109.307 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 123' ' ' LEU . . . . . 0.903 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.2 OUTLIER -72.74 -56.79 4.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.28 -179.98 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 10.3 mm-40 -65.91 -39.98 91.05 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 110.281 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 125' ' ' LEU . . . . . 0.757 ' CD2' HD11 ' A' ' 18' ' ' ILE . 1.0 OUTLIER -66.54 -30.02 70.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 179.989 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 126' ' ' ASN . . . . . 0.41 ' ND2' ' O ' ' A' ' 122' ' ' ILE . 1.8 m-20 -63.49 -35.21 79.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 3.9 t80 -68.78 -47.32 66.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 110.967 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 7.5 mt-10 -67.93 -24.01 65.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.104 . . . . 0.0 110.31 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -69.63 -29.57 67.09 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.141 . . . . 0.0 109.3 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -71.02 -48.86 50.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.322 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 23.8 mmt -66.67 -24.57 66.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 110.994 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -76.82 -38.21 54.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 110.324 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 133' ' ' GLU . . . . . 0.413 ' HG2' ' CE1' ' A' ' 140' ' ' HIS . 0.0 OUTLIER -78.76 -42.45 28.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 110.305 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 26.2 tttt -46.87 -47.06 21.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.134 . . . . 0.0 109.311 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.43 50.98 1.68 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 0.0 110.286 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 136' ' ' ASN . . . . . 0.515 ' HB3' ' CD2' ' A' ' 140' ' ' HIS . 3.9 t-20 -156.66 91.35 1.22 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 109.285 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -81.56 -56.91 2.85 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.442 1.088 . . . . 0.0 111.056 179.949 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 37.8 m-20 -41.57 107.34 0.07 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.539 0.788 . . . . 0.0 109.297 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 139' ' ' SER . . . . . 0.435 ' O ' ' CG ' ' A' ' 140' ' ' HIS . 1.1 t 48.21 96.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.968 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 140' ' ' HIS . . . . . 0.515 ' CD2' ' HB3' ' A' ' 136' ' ' ASN . 8.6 m-70 -176.02 131.37 0.24 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.507 1.129 . . . . 0.0 109.628 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER 178.37 141.45 0.1 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 110.336 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 13.0 t70 -125.91 -56.07 1.47 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.466 1.104 . . . . 0.0 109.334 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER 174.0 167.91 0.21 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.342 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -158.95 102.95 1.66 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 110.302 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 45.1 p -110.89 -58.64 2.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 109.992 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . 153.79 163.93 12.27 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.462 1.101 . . . . 0.0 111.023 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -179.18 4.74 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.542 1.812 . . . . 0.0 111.029 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 77.9 p -157.48 114.68 3.02 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.542 1.151 . . . . 0.0 110.03 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 2.2 t -160.66 162.09 32.57 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.97 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.978 0 O-C-N 124.532 1.145 . . . . 0.0 111.018 -179.974 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.948 0 N-CA-C 111.029 -0.828 . . . . 0.0 111.029 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 177.35 131.7 0.06 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.488 0.758 . . . . 0.0 110.011 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 t -163.91 148.76 10.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.993 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 84.38 132.22 2.32 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.448 1.092 . . . . 0.0 111.004 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 88.5 p -170.7 104.85 0.26 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.538 0.787 . . . . 0.0 110.041 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -158.71 104.34 1.77 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 0.0 110.006 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 157.06 -137.29 5.33 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.484 1.115 . . . . 0.0 110.984 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.478 ' HB3' ' HA ' ' A' ' 140' ' ' HIS . . . -68.62 -159.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 0.749 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.487 ' CB ' ' O ' ' A' ' 133' ' ' GLU . . . -92.03 168.77 11.16 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 109.265 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . 0.421 ' CB ' ' O ' ' A' ' 9' ' ' ALA . 2.7 t 165.15 154.2 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.995 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 62.34 122.47 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.55 1.156 . . . . 0.0 109.271 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -149.44 177.85 27.34 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.482 1.114 . . . . 0.0 110.972 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 3.0 t -165.51 168.69 16.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 0.768 . . . . 0.0 110.015 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 14.7 pt20 -178.05 167.89 2.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.531 1.144 . . . . 0.0 110.325 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 9.7 mttm -110.4 154.96 22.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.443 1.089 . . . . 0.0 109.285 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 68.22 118.4 0.02 OUTLIER Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.498 1.124 . . . . 0.0 111.026 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -136.55 -171.69 12.33 Favored Glycine 0 CA--C 1.53 0.981 0 N-CA-C 111.059 -0.816 . . . . 0.0 111.059 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.568 HG22 ' H ' ' A' ' 19' ' ' THR . 11.5 mt -112.77 171.98 3.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.513 0.772 . . . . 0.0 109.311 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . 0.894 ' HA ' HD12 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 170.46 173.33 0.06 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 0.0 110.383 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.471 ' N ' ' OG1' ' A' ' 19' ' ' THR . 0.5 OUTLIER -179.29 172.25 1.23 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 109.336 179.985 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 5.5 p-80 -154.04 179.52 8.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.574 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 131.73 168.6 12.16 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.548 1.155 . . . . 0.0 111.041 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' TRP . . . . . 0.483 ' CZ2' ' HG3' ' A' ' 63' ' ' GLU . 77.7 m95 -82.37 151.16 26.77 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.001 -1.111 . . . . 0.0 108.001 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.773 HD11 ' CD1' ' A' ' 115' ' ' TRP . 6.9 mt -144.94 -176.97 5.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.286 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . 0.732 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 11.4 m-85 -128.76 88.34 2.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 110.982 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.508 ' HA ' HD23 ' A' ' 104' ' ' LEU . 0.6 OUTLIER -74.82 155.04 37.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 0.0 109.321 179.97 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -162.01 -125.62 0.78 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.533 1.146 . . . . 0.0 111.001 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . 0.416 ' O ' ' CG ' ' A' ' 28' ' ' ASN . 6.8 p30 175.87 104.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.436 0.727 . . . . 0.0 109.337 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.457 ' CE ' ' ND2' ' A' ' 84' ' ' ASN . 0.3 OUTLIER -68.96 119.71 13.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 110.991 -179.982 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . 0.627 ' HB2' HG22 ' A' ' 35' ' ' VAL . 1.1 m-20 -125.97 171.78 10.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.319 179.94 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -41.83 -83.58 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 109.978 -179.945 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.677 ' HB3' HG12 ' A' ' 35' ' ' VAL . . . -48.09 172.89 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.511 1.132 . . . . 0.0 109.27 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 2.4 tp -93.44 -45.29 13.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.299 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -58.05 -17.33 17.06 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 110.026 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.677 HG12 ' HB3' ' A' ' 32' ' ' ALA . 7.3 p -95.1 -28.92 4.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.437 1.085 . . . . 0.0 109.281 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.609 ' CG2' ' CG1' ' A' ' 87' ' ' VAL . 0.4 OUTLIER -64.53 -32.36 73.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 0.0 110.369 -179.993 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 0.688 ' HG2' HG12 ' A' ' 87' ' ' VAL . 1.6 mtt -85.88 -52.73 5.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 110.986 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' ARG . . . . . 0.471 ' CZ ' ' HB3' ' A' ' 38' ' ' ARG . 5.3 mmm180 48.36 52.86 12.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.09 . . . . 0.0 110.29 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 7.0 m 54.34 65.88 1.39 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 109.986 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.706 ' CE1' HD13 ' A' ' 103' ' ' LEU . 0.4 OUTLIER -38.26 99.2 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 111.002 179.965 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.417 ' O ' ' HA ' ' A' ' 25' ' ' TYR . 0.4 OUTLIER -92.49 156.64 17.03 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.515 1.134 . . . . 0.0 109.305 179.972 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 1.2 ttt180 -103.99 139.17 39.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 110.317 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 6.1 mtt-85 -149.53 155.23 40.01 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.555 1.159 . . . . 0.0 110.301 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' PHE . . . . . 0.515 ' CG ' ' HA ' ' A' ' 63' ' ' GLU . 35.0 t80 -75.43 141.88 43.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 111.022 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' PHE . . . . . 0.765 ' HD2' HD21 ' A' ' 57' ' ' LEU . 6.9 m-85 -126.98 117.66 22.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.98 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.601 ' ND1' HD12 ' A' ' 65' ' ' ILE . 1.9 t-160 -124.29 115.84 21.68 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 109.616 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . 0.894 HD12 ' HA ' ' A' ' 19' ' ' THR . 1.2 tm? -82.94 130.5 35.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.092 . . . . 0.0 109.247 -179.953 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' ILE . . . . . 0.446 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -131.49 146.38 33.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.277 179.978 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . 0.575 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 47.3 tt0 -83.5 135.79 34.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 110.305 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.609 HD11 ' ND2' ' A' ' 56' ' ' ASN . 1.9 mm? -54.25 -170.5 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . 0.464 ' C ' ' O ' ' A' ' 50' ' ' LEU . . . -32.13 -51.21 0.37 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.486 1.116 . . . . 0.0 110.962 -179.949 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 3.6 t0 175.75 74.71 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 0.78 . . . . 0.0 109.318 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 166.86 -89.89 0.1 OUTLIER Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.485 1.116 . . . . 0.0 111.028 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . 0.493 ' C ' HD23 ' A' ' 50' ' ' LEU . 73.4 m -61.81 -179.66 0.21 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 0.78 . . . . 0.0 110.0 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' TYR . . . . . 0.723 ' CD1' HD11 ' A' ' 47' ' ' LEU . 7.1 m-85 -133.65 158.7 42.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 111.03 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . 0.609 ' ND2' HD11 ' A' ' 50' ' ' LEU . 8.8 m-20 -147.26 129.08 15.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.162 . . . . 0.0 109.258 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.765 HD21 ' HD2' ' A' ' 45' ' ' PHE . 39.7 tp -93.04 109.39 20.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.289 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 1.9 m-20 -111.1 122.69 48.52 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 109.334 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 59' ' ' PHE . . . . . 0.552 ' CE1' ' HB2' ' A' ' 70' ' ' LYS . 30.4 p90 -101.29 141.58 33.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.474 1.109 . . . . 0.0 110.979 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 60' ' ' TYR . . . . . 0.519 ' CZ ' ' HB ' ' A' ' 65' ' ' ILE . 18.8 m-85 -112.21 166.72 11.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 0.0 110.961 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 2.3 ptpt -64.71 -30.11 71.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 109.295 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 62' ' ' ASP . . . . . 0.4 ' HA ' ' CH2' ' A' ' 23' ' ' TRP . 15.2 m-20 -147.69 174.11 12.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 109.283 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 63' ' ' GLU . . . . . 0.778 ' O ' HG23 ' A' ' 65' ' ' ILE . 3.1 mt-10 -49.54 -65.21 0.6 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 110.303 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.413 ' C ' ' O ' ' A' ' 63' ' ' GLU . 0.1 OUTLIER -38.93 101.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.326 179.932 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.778 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.5 OUTLIER -93.49 -142.44 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.577 1.173 . . . . 0.0 109.264 -179.977 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . 0.427 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 1.9 t 81.17 -54.66 0.3 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.979 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 9.4 mmtp -58.31 -168.43 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.106 . . . . 0.0 109.343 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -76.63 130.58 76.19 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.482 1.114 . . . . 0.0 110.299 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 159.06 41.87 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.502 1.79 . . . . 0.0 110.998 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . 0.552 ' HB2' ' CE1' ' A' ' 59' ' ' PHE . 0.1 OUTLIER -77.66 -28.69 51.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.362 179.926 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.46 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -175.84 170.35 43.26 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.445 1.09 . . . . 0.0 111.0 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . 0.404 ' HA ' ' O ' ' A' ' 57' ' ' LEU . 1.0 OUTLIER -138.1 156.63 47.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 0.765 . . . . 0.0 110.008 179.988 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.891 HG22 HD23 ' A' ' 75' ' ' LEU . 11.2 mt -113.04 103.77 15.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.47 1.106 . . . . 0.0 109.339 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 12.2 m-85 -63.82 76.92 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 110.985 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 75' ' ' LEU . . . . . 0.891 HD23 HG22 ' A' ' 73' ' ' ILE . 11.7 mt -51.87 -23.11 4.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.128 . . . . 0.0 109.279 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 1.7 p30 -62.09 -23.32 66.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.12 . . . . 0.0 109.334 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -106.76 -35.26 7.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 0.0 110.004 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . 0.696 ' SG ' HD21 ' A' ' 123' ' ' LEU . 36.9 t -42.34 135.41 2.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.439 1.087 . . . . 0.0 108.327 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 1.2 mmt -95.23 -42.1 8.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 111.041 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 178.6 171.08 41.49 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.479 1.112 . . . . 0.0 110.995 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.896 HG22 ' CD1' ' A' ' 94' ' ' LEU . 34.0 t -107.1 133.8 50.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.493 0.761 . . . . 0.0 109.338 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 0.601 HG22 ' O ' ' A' ' 93' ' ' GLU . 17.4 m -105.06 170.81 1.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.311 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 41.3 mt-30 -108.05 141.69 39.36 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.113 . . . . 0.0 110.335 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 84' ' ' ASN . . . . . 0.591 ' ND2' HG22 ' A' ' 87' ' ' VAL . 57.7 t30 -143.98 110.48 5.54 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.146 . . . . 0.0 109.298 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 56.8 t-20 -111.51 33.15 4.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 109.327 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 25.5 mmtt -99.23 -68.35 0.81 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.124 . . . . 0.0 109.275 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . 0.688 HG12 ' HG2' ' A' ' 37' ' ' MET . 29.6 m -59.62 -56.08 19.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.117 . . . . 0.0 109.259 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 88' ' ' ARG . . . . . 0.559 ' N ' HG23 ' A' ' 87' ' ' VAL . 0.0 OUTLIER -126.47 161.92 26.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 110.296 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . 0.577 ' O ' ' CD1' ' A' ' 90' ' ' PHE . 0.9 OUTLIER -69.66 -16.41 63.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.456 1.097 . . . . 0.0 110.266 -179.985 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 90' ' ' PHE . . . . . 0.577 ' CD1' ' O ' ' A' ' 89' ' ' ARG . 22.8 m-85 -143.65 60.57 1.38 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.476 1.11 . . . . 0.0 110.982 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -113.61 129.78 56.5 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 109.304 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . 0.583 ' HB3' HD11 ' A' ' 116' ' ' ILE . 6.6 p90 -124.61 141.46 52.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.546 1.154 . . . . 0.0 110.988 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 93' ' ' GLU . . . . . 0.601 ' O ' HG22 ' A' ' 82' ' ' VAL . 3.7 tt0 -102.65 144.23 31.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 0.0 110.27 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.896 ' CD1' HG22 ' A' ' 81' ' ' VAL . 2.2 mm? -100.75 113.72 26.86 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 109.301 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 14.3 mmtt -85.13 110.32 18.9 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 96' ' ' MET . . . . . 0.541 ' SD ' ' CE2' ' A' ' 102' ' ' TYR . 2.7 mtp -95.85 149.91 21.0 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.442 1.089 . . . . 0.0 110.981 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 5.0 pt20 -62.07 -18.07 59.54 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 110.283 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . 0.461 ' O ' ' HB2' ' A' ' 99' ' ' LYS . 0.7 OUTLIER -91.79 27.55 2.04 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 109.313 179.981 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 99' ' ' LYS . . . . . 0.461 ' HB2' ' O ' ' A' ' 98' ' ' ASP . 8.6 mttt 70.38 -55.27 0.62 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 0.0 109.29 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 100' ' ' SER . . . . . 0.438 ' O ' ' O ' ' A' ' 99' ' ' LYS . 13.5 p -40.7 163.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 110.007 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . 0.491 ' CB ' ' O ' ' A' ' 94' ' ' LEU . 1.0 OUTLIER -161.56 152.29 17.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.548 1.155 . . . . 0.0 109.985 180.0 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . 0.567 ' CD2' HG12 ' A' ' 73' ' ' ILE . 25.9 m-85 -107.58 147.47 30.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 110.994 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 103' ' ' LEU . . . . . 0.706 HD13 ' CE1' ' A' ' 40' ' ' PHE . 0.1 OUTLIER -108.53 105.36 14.96 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 179.967 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . 0.72 HD22 ' CZ ' ' A' ' 45' ' ' PHE . 43.9 mt -111.81 164.43 13.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.279 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . 0.732 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -163.11 138.53 6.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 109.28 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 106' ' ' ALA . . . . . 0.887 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -107.35 172.44 6.83 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.506 1.129 . . . . 0.0 109.293 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -78.52 -42.72 28.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 109.279 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 45.1 t -121.28 151.96 39.45 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.117 . . . . 0.0 110.033 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 109' ' ' GLU . . . . . 0.455 ' O ' ' N ' ' A' ' 113' ' ' GLU . 10.5 pt-20 -43.67 -45.88 7.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 110.28 -179.947 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.748 HG13 ' H ' ' A' ' 111' ' ' GLU . 2.1 p -52.7 -65.6 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 109.293 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . 0.887 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 3.0 mt-10 -49.8 -22.37 1.42 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 0.0 110.321 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 112' ' ' MET . . . . . 0.512 ' HB2' ' HB3' ' A' ' 106' ' ' ALA . 3.7 ttp -88.93 -30.63 18.68 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 110.967 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 113' ' ' GLU . . . . . 0.455 ' N ' ' O ' ' A' ' 109' ' ' GLU . 9.9 pt-20 -84.73 -39.61 18.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.09 . . . . 0.0 110.345 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 4.1 mt-10 -46.26 -60.12 2.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.297 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 115' ' ' TRP . . . . . 0.773 ' CD1' HD11 ' A' ' 24' ' ' LEU . 83.4 m95 -58.07 -54.97 40.95 Favored 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 116' ' ' ILE . . . . . 0.583 HD11 ' HB3' ' A' ' 92' ' ' PHE . 13.5 mt -42.52 -35.6 0.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 117' ' ' THR . . . . . 0.415 ' O ' ' HB2' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -85.57 -39.74 17.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 110.438 -179.996 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 118' ' ' ILE . . . . . 0.616 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.8 OUTLIER -62.57 -60.93 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.309 179.96 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.616 ' N ' HG22 ' A' ' 118' ' ' ILE . 71.5 mt -54.26 -43.72 71.21 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 120' ' ' ASN . . . . . 0.408 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 44.8 m-20 -61.42 -43.69 98.42 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.316 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . 0.415 ' HB2' ' O ' ' A' ' 117' ' ' THR . 6.3 tptt -52.1 -60.66 2.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . 0.628 HG21 ' HB2' ' A' ' 55' ' ' TYR . 3.5 mp -59.33 -36.49 64.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 123' ' ' LEU . . . . . 0.696 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -61.23 -56.28 22.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 109.272 -179.997 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 3.6 mt-30 -63.42 -47.68 80.94 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 1.14 . . . . 0.0 110.288 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 125' ' ' LEU . . . . . 0.421 ' O ' ' N ' ' A' ' 128' ' ' GLU . 2.4 mp -58.86 -44.51 91.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 1.155 . . . . 0.0 109.331 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 4.1 m-20 -47.78 -35.91 10.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.326 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.2 t80 -73.04 -30.01 63.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 111.014 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . 0.421 ' N ' ' O ' ' A' ' 125' ' ' LEU . 16.4 mt-10 -83.28 -21.36 33.29 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 110.315 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -71.0 -41.74 70.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -58.35 -53.3 59.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 109.302 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 23.4 mmt -65.77 -26.83 67.89 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 0.0 111.02 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -73.98 -39.23 63.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.545 1.153 . . . . 0.0 110.345 179.948 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 133' ' ' GLU . . . . . 0.487 ' O ' ' CB ' ' A' ' 9' ' ' ALA . 13.2 mm-40 -80.22 -36.98 33.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 110.345 179.94 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 1.2 tttm -43.07 -48.91 6.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.104 . . . . 0.0 109.317 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -111.02 56.47 0.63 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 110.321 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 1.8 t30 174.92 88.63 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.46 1.1 . . . . 0.0 109.323 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . 159.46 -162.5 32.91 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.486 1.117 . . . . 0.0 110.998 -179.949 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 138' ' ' ASP . . . . . 0.474 ' O ' ' CB ' ' A' ' 139' ' ' SER . 4.0 m-20 -159.87 157.91 29.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 0.775 . . . . 0.0 109.301 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 139' ' ' SER . . . . . 0.474 ' CB ' ' O ' ' A' ' 138' ' ' ASP . 0.2 OUTLIER 84.36 146.27 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 110.02 -179.993 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 140' ' ' HIS . . . . . 0.478 ' HA ' ' HB3' ' A' ' 8' ' ' ALA . 6.1 t-80 -69.29 153.33 43.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.541 1.151 . . . . 0.0 109.626 179.948 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 9.9 tt0 -143.15 143.6 31.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 110.274 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -98.56 100.45 11.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.547 1.154 . . . . 0.0 109.32 179.948 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -154.75 155.03 33.78 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 4.4 mm-40 -161.53 118.05 2.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 110.335 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -108.6 165.1 11.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.542 1.151 . . . . 0.0 109.969 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -124.31 121.04 4.27 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.454 1.097 . . . . 0.0 110.978 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 140.52 25.33 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.476 1.777 . . . . 0.0 110.967 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 77.6 p -174.92 165.91 3.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 110.058 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 10.3 t 51.41 100.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.11 . . . . 0.0 110.046 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.029 0 O-C-N 124.488 1.118 . . . . 0.0 110.976 -179.948 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.981 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 41.9 t 59.32 112.75 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 0.747 . . . . 0.0 109.958 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 175.52 167.61 0.35 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.12 . . . . 0.0 109.997 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 147.98 122.26 1.27 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.546 1.154 . . . . 0.0 110.98 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 16.8 p -169.92 118.91 0.61 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 0.739 . . . . 0.0 109.977 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 32.1 p -172.57 167.69 5.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 109.982 179.929 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.405 ' O ' ' HB2' ' A' ' 8' ' ' ALA . . . 127.28 116.02 1.97 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.525 1.14 . . . . 0.0 111.025 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.405 ' HB2' ' O ' ' A' ' 7' ' ' GLY . . . -179.4 117.3 0.06 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 0.765 . . . . 0.0 109.293 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -175.86 134.63 0.28 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 109.323 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 16.2 p 173.97 118.6 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.518 1.137 . . . . 0.0 110.015 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.49 HD22 ' OE2' ' A' ' 133' ' ' GLU . 0.3 OUTLIER -159.19 170.84 21.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.127 . . . . 0.0 109.299 -179.996 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 127.13 146.83 6.55 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.461 1.101 . . . . 0.0 111.008 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 45.9 p 176.04 114.6 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.484 0.755 . . . . 0.0 110.03 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -122.8 175.24 6.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 110.306 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 14.7 mmtp -131.2 106.81 8.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.274 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 115.21 -90.2 0.52 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.55 1.156 . . . . 0.0 111.035 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 97.46 154.6 29.77 Favored Glycine 0 CA--C 1.529 0.949 0 N-CA-C 111.046 -0.822 . . . . 0.0 111.046 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.82 HD11 ' CD2' ' A' ' 125' ' ' LEU . 1.2 mt -106.4 -168.02 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.456 0.739 . . . . 0.0 109.347 179.954 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . 0.7 ' HA ' HD23 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 169.0 165.8 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 110.44 -179.999 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.565 ' HG2' ' CH2' ' A' ' 115' ' ' TRP . 9.3 tttm -178.98 150.62 0.48 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 109.252 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 33.8 p-80 -149.06 136.67 20.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.14 . . . . 0.0 109.586 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 174.31 177.42 43.45 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.511 1.132 . . . . 0.0 110.935 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 25.9 m95 -104.49 114.21 28.29 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.005 -1.109 . . . . 0.0 108.005 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.928 HD11 ' CD1' ' A' ' 115' ' ' TRP . 6.1 mt -108.81 177.15 4.86 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.544 1.153 . . . . 0.0 109.269 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . 0.641 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 3.0 m-85 -116.52 92.62 3.93 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 110.989 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 2.8 ttpp -77.37 152.58 34.36 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.492 1.12 . . . . 0.0 109.302 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -133.02 -157.26 8.39 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.442 1.089 . . . . 0.0 111.011 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 50.1 t30 -115.49 -39.5 3.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 0.779 . . . . 0.0 109.253 -179.957 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER 68.3 131.64 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 0.0 110.972 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.4 t-20 176.94 170.25 0.52 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.441 1.088 . . . . 0.0 109.288 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -46.81 -78.2 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.146 . . . . 0.0 110.002 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -44.57 117.78 1.38 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 109.281 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.466 ' CG2' ' N ' ' A' ' 34' ' ' SER . 0.4 OUTLIER -55.32 -51.06 60.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 109.314 179.951 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . 0.466 ' N ' ' CG2' ' A' ' 33' ' ' ILE . 2.3 t -49.97 -22.53 1.59 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.985 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.4 ' O ' ' N ' ' A' ' 38' ' ' ARG . 58.9 t -93.73 -48.44 13.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.49 1.119 . . . . 0.0 109.306 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.646 ' CG2' HG11 ' A' ' 87' ' ' VAL . 0.4 OUTLIER -39.05 -44.26 1.1 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 110.356 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 4.3 mtt -73.36 -41.85 62.92 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 0.0 111.018 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' ARG . . . . . 0.438 ' O ' ' C ' ' A' ' 39' ' ' SER . 5.8 mmm180 39.03 62.46 1.08 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.466 1.104 . . . . 0.0 110.277 179.954 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . 0.438 ' C ' ' O ' ' A' ' 38' ' ' ARG . 5.0 m 36.62 72.7 0.1 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 0.0 109.991 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.764 ' CZ ' HD13 ' A' ' 103' ' ' LEU . 14.9 m-85 -36.44 111.76 0.16 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 110.969 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.28 138.25 31.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 0.0 109.3 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.428 ' HA ' ' O ' ' A' ' 24' ' ' LEU . 43.9 ttp180 -89.02 135.01 33.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 110.276 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -145.38 162.78 36.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.452 1.095 . . . . 0.0 110.327 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' PHE . . . . . 0.611 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 12.6 t80 -90.52 102.64 15.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 111.017 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' PHE . . . . . 1.028 ' CD2' HD11 ' A' ' 57' ' ' LEU . 3.8 m-85 -81.92 102.28 10.79 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 110.976 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.504 ' ND1' HD12 ' A' ' 65' ' ' ILE . 2.1 t-160 -108.15 114.05 27.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 109.593 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . 0.7 HD23 ' HA ' ' A' ' 19' ' ' THR . 54.4 tp -81.0 134.76 35.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.43 1.082 . . . . 0.0 109.253 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' ILE . . . . . 0.451 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.2 OUTLIER -139.05 148.09 24.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 109.322 179.967 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . 0.585 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 49.3 tt0 -87.94 133.03 34.02 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.134 . . . . 0.0 110.254 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.67 HD23 ' C ' ' A' ' 54' ' ' SER . 1.3 mm? -54.5 -170.71 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 0.0 109.28 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . 0.471 ' C ' ' O ' ' A' ' 50' ' ' LEU . . . -31.2 -46.46 0.15 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.547 1.154 . . . . 0.0 111.021 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER 170.55 75.98 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 0.745 . . . . 0.0 109.295 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 159.49 -84.73 0.12 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.544 1.152 . . . . 0.0 111.008 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . 0.67 ' C ' HD23 ' A' ' 50' ' ' LEU . 68.9 m -62.08 160.6 12.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 0.776 . . . . 0.0 110.014 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' TYR . . . . . 0.585 ' CE1' ' HB2' ' A' ' 49' ' ' GLN . 1.7 m-85 -118.72 169.6 9.69 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.496 1.123 . . . . 0.0 111.047 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . 0.704 ' HA ' HD22 ' A' ' 75' ' ' LEU . 25.0 m-20 -164.44 124.4 2.0 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 1.028 HD11 ' CD2' ' A' ' 45' ' ' PHE . 2.5 tm? -91.24 113.45 25.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.29 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 19.1 m-20 -106.16 120.22 41.25 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 59' ' ' PHE . . . . . 0.552 ' CE1' ' HB2' ' A' ' 70' ' ' LYS . 29.9 p90 -92.82 122.28 35.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 111.013 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 60' ' ' TYR . . . . . . . . . . . . . 71.8 m-85 -105.82 164.13 12.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.129 . . . . 0.0 111.012 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 1.8 ttpt -73.25 -34.0 65.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.46 1.1 . . . . 0.0 109.284 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -137.23 178.34 7.16 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.119 . . . . 0.0 109.283 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 63' ' ' GLU . . . . . 0.842 ' O ' HG23 ' A' ' 65' ' ' ILE . 2.7 mt-10 -63.61 -63.54 1.15 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 110.272 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.419 ' C ' ' O ' ' A' ' 63' ' ' GLU . 17.9 mttm -38.99 98.77 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 109.299 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.842 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.5 OUTLIER -92.7 -140.58 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.307 -179.985 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . 0.469 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.9 t 82.83 -51.02 0.17 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 1.127 . . . . 0.0 109.997 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 21.9 mttt -64.65 -165.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 11.0 mt-10 -83.48 128.81 62.62 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.554 1.159 . . . . 0.0 110.317 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 164.88 32.37 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.504 1.791 . . . . 0.0 110.967 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . 0.552 ' HB2' ' CE1' ' A' ' 59' ' ' PHE . 2.8 mmpt? -71.77 -16.74 62.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.335 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.545 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . 176.45 -145.02 7.25 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.453 1.096 . . . . 0.0 111.051 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 29.1 t 176.89 151.85 0.18 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.563 0.802 . . . . 0.0 109.997 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.814 HG22 ' CD1' ' A' ' 75' ' ' LEU . 7.4 mt -108.98 113.15 43.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 74' ' ' PHE . . . . . 0.531 ' CD1' ' N ' ' A' ' 74' ' ' PHE . 2.3 m-30 -76.35 80.56 3.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 110.957 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 75' ' ' LEU . . . . . 0.814 ' CD1' HG22 ' A' ' 73' ' ' ILE . 0.2 OUTLIER -51.58 -22.32 3.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 109.286 179.994 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 50.1 t0 -66.68 -16.28 64.1 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.487 1.117 . . . . 0.0 109.283 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -114.51 -34.44 5.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 110.027 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . 0.636 ' HB3' HD11 ' A' ' 123' ' ' LEU . 3.8 t -43.73 137.75 2.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 108.274 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 3.2 mtp -94.72 -37.19 11.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 111.021 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . 0.423 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 168.26 172.14 34.89 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.516 1.135 . . . . 0.0 110.952 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.871 HG22 ' CD1' ' A' ' 94' ' ' LEU . 18.5 t -104.03 130.45 54.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.471 0.748 . . . . 0.0 109.284 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 0.625 HG22 ' O ' ' A' ' 93' ' ' GLU . 25.0 m -104.88 168.68 2.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.291 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 59.7 mt-30 -104.62 141.92 35.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.319 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 84' ' ' ASN . . . . . 0.414 ' O ' ' O ' ' A' ' 91' ' ' ALA . 0.8 OUTLIER -161.2 78.35 0.58 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.14 . . . . 0.0 109.317 179.976 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 1.9 m-20 -92.14 27.94 2.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.279 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 12.2 mmmt -102.26 -47.35 4.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.122 . . . . 0.0 109.3 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . 0.646 HG11 ' CG2' ' A' ' 36' ' ' THR . 26.8 m -60.0 -57.81 10.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.138 . . . . 0.0 109.323 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 88' ' ' ARG . . . . . 0.575 ' N ' HG23 ' A' ' 87' ' ' VAL . 20.6 ttm-85 -142.29 144.27 33.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 110.302 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . 0.411 ' HB3' ' CD2' ' A' ' 90' ' ' PHE . 18.5 mtt-85 -45.31 107.81 0.11 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.549 1.156 . . . . 0.0 110.31 179.95 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 90' ' ' PHE . . . . . 0.449 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 12.6 m-85 68.23 68.63 0.32 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.544 1.152 . . . . 0.0 111.018 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 91' ' ' ALA . . . . . 0.414 ' O ' ' O ' ' A' ' 84' ' ' ASN . . . -125.16 130.51 52.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.332 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . 0.758 ' HB3' HD11 ' A' ' 116' ' ' ILE . 0.5 OUTLIER -124.11 141.59 51.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 111.003 179.998 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 93' ' ' GLU . . . . . 0.625 ' O ' HG22 ' A' ' 82' ' ' VAL . 8.5 tt0 -99.73 145.09 28.05 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 110.278 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.871 ' CD1' HG22 ' A' ' 81' ' ' VAL . 1.0 OUTLIER -103.72 112.46 25.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.148 . . . . 0.0 109.282 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 7.7 mmtt -82.74 129.02 34.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.556 1.16 . . . . 0.0 109.317 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 96' ' ' MET . . . . . 0.506 ' SD ' ' CE2' ' A' ' 102' ' ' TYR . 3.1 mtp -112.58 177.47 4.62 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.562 1.164 . . . . 0.0 111.001 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -111.43 -12.92 13.95 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.296 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 8.3 m-20 -91.8 28.28 1.84 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.135 . . . . 0.0 109.28 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 99' ' ' LYS . . . . . 0.521 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.5 OUTLIER 60.25 89.12 0.07 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.104 . . . . 0.0 109.299 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 100' ' ' SER . . . . . 0.521 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 0.9 OUTLIER 157.72 168.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 109.977 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . 0.47 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.3 OUTLIER -164.96 149.43 9.09 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 109.985 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . 0.565 ' CD2' HG12 ' A' ' 73' ' ' ILE . 24.5 m-85 -108.24 143.09 37.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 111.01 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 103' ' ' LEU . . . . . 0.764 HD13 ' CZ ' ' A' ' 40' ' ' PHE . 0.3 OUTLIER -103.16 105.0 15.2 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.117 . . . . 0.0 109.306 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . 0.672 HD22 ' CZ ' ' A' ' 45' ' ' PHE . 36.8 mt -99.9 160.2 14.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 109.321 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . 0.641 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -163.61 136.06 5.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 1.097 . . . . 0.0 109.286 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 106' ' ' ALA . . . . . 0.784 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -108.96 172.68 6.7 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 109.281 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 10.6 t70 -79.47 -33.85 41.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.331 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 3.5 m -127.94 158.87 36.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 110.024 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 109' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -51.06 -40.29 57.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 110.276 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.609 HG13 ' H ' ' A' ' 111' ' ' GLU . 7.7 p -59.12 -59.97 3.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 109.352 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . 0.784 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 11.6 mt-10 -56.09 -16.81 5.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 0.0 110.325 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 112' ' ' MET . . . . . 0.499 ' O ' HD12 ' A' ' 116' ' ' ILE . 3.2 ttp -90.57 -33.42 15.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.151 . . . . 0.0 111.011 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 113' ' ' GLU . . . . . . . . . . . . . 10.2 pt-20 -84.28 -35.4 23.38 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.529 1.143 . . . . 0.0 110.259 -179.945 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -51.28 -64.79 0.7 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.547 1.154 . . . . 0.0 110.336 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 115' ' ' TRP . . . . . 0.928 ' CD1' HD11 ' A' ' 24' ' ' LEU . 93.2 m95 -55.66 -51.93 65.56 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.554 1.159 . . . . 0.0 108.029 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 116' ' ' ILE . . . . . 0.758 HD11 ' HB3' ' A' ' 92' ' ' PHE . 22.7 mt -45.5 -27.09 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.128 . . . . 0.0 109.31 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 117' ' ' THR . . . . . 0.416 ' N ' ' C ' ' A' ' 115' ' ' TRP . 0.9 OUTLIER -90.76 -40.73 11.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.107 . . . . 0.0 110.363 -179.964 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 118' ' ' ILE . . . . . 0.657 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.6 OUTLIER -61.6 -63.38 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.317 179.991 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.657 ' N ' HG22 ' A' ' 118' ' ' ILE . 78.7 mt -50.59 -46.57 57.98 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.535 1.147 . . . . 0.0 109.3 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 120' ' ' ASN . . . . . 0.499 ' OD1' HG23 ' A' ' 81' ' ' VAL . 23.5 m-20 -63.19 -36.22 82.9 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.125 . . . . 0.0 109.308 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . 0.408 ' HB2' ' O ' ' A' ' 118' ' ' ILE . 0.2 OUTLIER -55.5 -67.51 0.28 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.404 1.065 . . . . 0.0 109.325 179.973 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . 0.543 HG12 ' CD2' ' A' ' 55' ' ' TYR . 3.4 mp -54.49 -22.71 9.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 109.329 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 123' ' ' LEU . . . . . 0.636 HD11 ' HB3' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -76.57 -53.31 8.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 109.288 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 9.3 mt-30 -67.23 -40.31 86.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.547 1.154 . . . . 0.0 110.301 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 125' ' ' LEU . . . . . 0.82 ' CD2' HD11 ' A' ' 18' ' ' ILE . 0.2 OUTLIER -64.55 -33.6 76.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 109.306 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -61.89 -32.61 73.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.557 1.16 . . . . 0.0 109.296 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 6.3 t80 -68.6 -47.94 65.42 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.463 1.102 . . . . 0.0 111.014 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 5.6 mt-10 -68.39 -25.21 64.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 110.319 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -68.23 -23.3 64.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 109.283 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -79.16 -50.89 10.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 109.291 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 6.8 mmt -62.31 -30.75 71.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.148 . . . . 0.0 111.007 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 132' ' ' GLN . . . . . 0.487 ' CG ' ' N ' ' A' ' 133' ' ' GLU . 1.4 pt20 -73.91 -46.21 45.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 110.277 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 133' ' ' GLU . . . . . 0.49 ' OE2' HD22 ' A' ' 11' ' ' LEU . 1.4 mm-40 -65.68 -35.56 81.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.305 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 9.1 ttpt -41.91 -50.64 4.49 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.536 1.147 . . . . 0.0 109.289 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 135' ' ' ARG . . . . . 0.401 ' O ' ' C ' ' A' ' 136' ' ' ASN . 0.0 OUTLIER -88.6 -24.2 22.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 110.256 -179.976 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 136' ' ' ASN . . . . . 0.401 ' C ' ' O ' ' A' ' 135' ' ' ARG . 9.7 t30 39.42 84.61 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.436 1.085 . . . . 0.0 109.289 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -141.34 -71.25 0.03 OUTLIER Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.505 1.128 . . . . 0.0 111.001 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 -159.05 158.05 32.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 0.759 . . . . 0.0 109.341 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 33.2 p -106.58 172.26 6.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.107 . . . . 0.0 110.003 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 3.5 t-160 -145.94 166.58 25.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.583 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 11.4 pt-20 -150.32 168.95 22.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 110.302 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 2.2 t0 -175.78 167.04 3.14 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 109.308 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -132.8 166.45 22.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 109.277 -179.937 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -163.43 127.18 2.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.099 . . . . 0.0 110.3 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 73.6 p -116.99 170.98 8.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.147 . . . . 0.0 109.986 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -138.17 168.08 24.72 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.548 1.155 . . . . 0.0 110.988 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 -179.11 4.67 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.496 1.788 . . . . 0.0 111.015 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 19.8 p -117.6 -44.26 2.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 0.0 110.03 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER 58.75 171.67 0.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.133 . . . . 0.0 110.009 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.998 0 O-C-N 124.507 1.129 . . . . 0.0 110.942 179.982 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.984 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 31.4 p -179.61 132.68 0.11 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 0.758 . . . . 0.0 110.016 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 29.8 t -151.26 155.44 38.8 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 109.954 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 168.79 -102.3 0.18 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.524 1.14 . . . . 0.0 110.971 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 63.6 m 63.7 126.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.495 0.762 . . . . 0.0 110.013 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 85.0 p -169.9 125.23 0.8 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.534 1.146 . . . . 0.0 110.013 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 150.11 -161.65 28.97 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.489 1.118 . . . . 0.0 110.95 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -138.01 165.32 26.87 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.508 0.769 . . . . 0.0 109.304 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.47 ' HB3' ' HB2' ' A' ' 142' ' ' ASP . . . 64.04 144.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 109.296 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -153.97 -163.56 1.66 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.044 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 20.9 mt -104.03 145.97 29.39 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.493 1.121 . . . . 0.0 109.334 179.944 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 148.72 53.83 0.02 OUTLIER Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.482 1.114 . . . . 0.0 111.0 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -176.64 90.45 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 0.769 . . . . 0.0 109.979 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -86.85 114.64 23.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.331 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 51.7 mttt -152.73 77.39 1.17 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.153 . . . . 0.0 109.311 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -154.89 -117.26 0.59 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.476 1.11 . . . . 0.0 110.962 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 133.86 44.08 0.13 Allowed Glycine 0 CA--C 1.53 1.005 0 N-CA-C 110.967 -0.853 . . . . 0.0 110.967 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.582 HG22 HG13 ' A' ' 118' ' ' ILE . 40.6 mt -105.49 122.77 59.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.468 0.746 . . . . 0.0 109.311 179.948 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 18.1 p -148.89 163.49 37.3 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 110.416 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.522 ' HE3' ' CE2' ' A' ' 115' ' ' TRP . 16.5 tttp -173.15 158.81 3.75 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.5 1.125 . . . . 0.0 109.29 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 41.2 p-80 -152.37 143.93 23.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.438 1.086 . . . . 0.0 109.604 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 171.84 160.68 20.94 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.54 1.15 . . . . 0.0 110.985 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 44.4 m95 -83.68 112.24 19.87 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 108.033 -1.099 . . . . 0.0 108.033 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.733 HD11 ' CD1' ' A' ' 115' ' ' TRP . 9.1 mt -104.61 -176.59 3.12 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.113 . . . . 0.0 109.306 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . 0.533 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 6.6 m-85 -128.25 91.69 3.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 110.981 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -76.31 155.79 33.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.273 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -170.78 175.39 44.56 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.495 1.122 . . . . 0.0 111.017 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 18.4 p-10 -111.81 119.81 39.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.526 0.78 . . . . 0.0 109.282 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.19 151.09 43.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 111.007 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 2.2 t30 178.36 147.53 0.17 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.133 . . . . 0.0 109.339 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 12.4 m -44.45 -61.53 1.5 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 110.02 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -58.31 116.28 3.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.29 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.478 HD11 ' HA ' ' A' ' 87' ' ' VAL . 1.8 tp -59.86 -49.68 82.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.494 1.121 . . . . 0.0 109.349 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . 0.428 ' N ' ' CG2' ' A' ' 33' ' ' ILE . 0.5 OUTLIER -45.92 -34.96 4.25 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.984 179.959 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 43.5 t -87.9 -48.44 15.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.532 1.145 . . . . 0.0 109.282 -179.927 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.5 HG21 HG22 ' A' ' 87' ' ' VAL . 0.5 OUTLIER -41.9 -41.45 2.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.127 . . . . 0.0 110.426 -179.993 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 0.476 ' HA ' ' CE1' ' A' ' 40' ' ' PHE . 0.7 OUTLIER -78.42 -47.96 16.44 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.459 1.099 . . . . 0.0 110.989 179.973 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 42.73 48.16 4.78 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.49 1.119 . . . . 0.0 110.286 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 5.4 m 56.38 70.47 0.64 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 110.005 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.632 ' HZ ' HD21 ' A' ' 103' ' ' LEU . 2.2 m-85 -40.21 140.69 0.57 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 0.0 111.026 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.1 147.93 49.48 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.47 1.106 . . . . 0.0 109.313 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 34.4 ttp180 -109.39 122.19 46.83 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 110.294 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 2.9 mtm-85 -130.35 162.25 29.49 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.547 1.154 . . . . 0.0 110.304 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' PHE . . . . . 0.548 ' CE1' ' HG2' ' A' ' 63' ' ' GLU . 44.2 t80 -87.64 106.01 17.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 0.0 110.99 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' PHE . . . . . 0.495 ' HE2' HD11 ' A' ' 73' ' ' ILE . 11.1 m-85 -93.86 111.93 23.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 1.153 . . . . 0.0 111.023 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.652 ' O ' HD12 ' A' ' 57' ' ' LEU . 2.0 t-80 -106.34 143.29 34.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.55 1.157 . . . . 0.0 109.585 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . 0.441 ' N ' ' CD2' ' A' ' 46' ' ' HIS . 20.6 tp -102.64 133.77 47.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 0.0 109.289 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' ILE . . . . . 0.439 HG21 ' ND2' ' A' ' 58' ' ' ASN . 0.0 OUTLIER -141.3 143.27 28.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.268 -179.969 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . 0.51 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 11.4 tt0 -94.58 124.45 38.62 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.108 . . . . 0.0 110.279 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.556 HD22 ' H ' ' A' ' 50' ' ' LEU . 1.4 mm? -59.37 173.29 0.53 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 109.292 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -84.44 59.77 4.89 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.517 1.136 . . . . 0.0 110.973 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 28.9 m-20 -163.44 -62.36 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 0.774 . . . . 0.0 109.3 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 174.59 -34.76 0.11 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.557 1.161 . . . . 0.0 110.985 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -62.58 172.28 1.66 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.556 0.798 . . . . 0.0 109.979 -179.951 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' TYR . . . . . 0.743 ' HB2' HG21 ' A' ' 122' ' ' ILE . 1.9 m-85 -129.75 156.89 43.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.438 1.086 . . . . 0.0 111.024 -179.951 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . . . . . . . . . 22.8 m-20 -143.75 125.21 14.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 109.292 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.829 HD22 HD21 ' A' ' 119' ' ' LEU . 40.7 tp -92.14 103.47 15.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 109.329 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . 0.439 ' ND2' HG21 ' A' ' 48' ' ' ILE . 32.5 p30 -95.03 149.17 21.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.105 . . . . 0.0 109.317 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 59' ' ' PHE . . . . . 0.494 ' CD2' ' HB2' ' A' ' 70' ' ' LYS . 6.8 p90 -126.8 132.89 50.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 110.972 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 60' ' ' TYR . . . . . 0.549 ' CD1' HG22 ' A' ' 65' ' ' ILE . 77.2 m-85 -114.69 171.72 7.47 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 110.977 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 4.3 pttt -71.14 -22.06 62.11 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.56 1.163 . . . . 0.0 109.285 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 82.3 m-20 -150.02 -176.22 5.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 63' ' ' GLU . . . . . 0.862 ' O ' HG23 ' A' ' 65' ' ' ILE . 6.7 mt-10 -61.58 -58.25 8.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.451 1.095 . . . . 0.0 110.28 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.421 ' C ' ' O ' ' A' ' 63' ' ' GLU . 4.2 mtpt -38.85 108.23 0.08 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.462 1.101 . . . . 0.0 109.311 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.862 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.6 OUTLIER -103.98 -143.37 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 109.264 -179.961 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . 0.426 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 4.0 t 79.44 -53.98 0.42 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 110.017 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 47.8 mmtt -61.5 -168.25 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.48 1.112 . . . . 0.0 109.343 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -82.77 122.23 78.16 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 110.326 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -178.78 4.4 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.527 1.804 . . . . 0.0 111.01 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . 0.494 ' HB2' ' CD2' ' A' ' 59' ' ' PHE . 1.2 mmtt -84.2 -22.92 30.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 109.318 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.46 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . 178.92 -144.65 6.35 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.563 1.164 . . . . 0.0 111.036 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 30.0 t 179.9 158.94 0.75 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 0.752 . . . . 0.0 109.997 -179.942 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.845 HG22 HD23 ' A' ' 75' ' ' LEU . 3.7 mt -105.47 123.06 59.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 109.277 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 4.0 m-30 -79.46 83.59 5.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 110.994 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 75' ' ' LEU . . . . . 0.845 HD23 HG22 ' A' ' 73' ' ' ILE . 20.4 mt -62.44 -16.3 54.42 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.266 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 3.9 p-10 -69.57 -24.9 63.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.141 . . . . 0.0 109.276 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 66.9 m -110.95 -26.89 9.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 110.048 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . 0.681 ' SG ' HD21 ' A' ' 123' ' ' LEU . 22.1 t -42.63 125.02 3.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 108.325 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 79' ' ' MET . . . . . 0.429 ' N ' ' O ' ' A' ' 95' ' ' LYS . 0.1 OUTLIER -77.84 -41.97 35.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 0.0 110.984 -179.967 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . 0.423 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 169.48 178.44 40.7 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.457 1.098 . . . . 0.0 111.005 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.662 HG22 ' CD1' ' A' ' 94' ' ' LEU . 3.4 t -105.54 134.98 45.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.547 0.792 . . . . 0.0 109.316 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 0.508 HG22 ' O ' ' A' ' 93' ' ' GLU . 29.1 m -117.87 162.05 16.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.319 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 1.3 mt-30 -110.69 130.56 55.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 110.293 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 84' ' ' ASN . . . . . 0.583 ' O ' ' CB ' ' A' ' 85' ' ' ASN . 7.2 m-20 -96.7 -86.83 0.32 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 109.32 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . 0.583 ' CB ' ' O ' ' A' ' 84' ' ' ASN . 0.4 OUTLIER 88.79 -25.71 0.08 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.55 1.156 . . . . 0.0 109.306 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 7.6 mmmt -67.03 -63.7 1.0 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.489 1.118 . . . . 0.0 109.263 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . 0.5 HG22 HG21 ' A' ' 36' ' ' THR . 56.8 t -44.99 -77.44 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.346 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 6.9 ptm180 -136.6 -176.34 4.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . 0.446 ' HB3' ' CD2' ' A' ' 90' ' ' PHE . 0.2 OUTLIER -77.48 132.08 38.26 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 110.309 179.984 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 90' ' ' PHE . . . . . 0.451 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 13.6 m-85 58.95 80.9 0.17 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 111.002 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -147.59 129.98 15.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 109.322 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . 0.743 ' HB3' HD11 ' A' ' 116' ' ' ILE . 7.5 p90 -130.51 140.74 50.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.127 . . . . 0.0 110.984 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 93' ' ' GLU . . . . . 0.508 ' O ' HG22 ' A' ' 82' ' ' VAL . 1.6 tt0 -99.15 142.58 30.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 110.301 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.719 HD11 ' CD1' ' A' ' 119' ' ' LEU . 3.1 mm? -102.23 98.06 8.26 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.544 1.152 . . . . 0.0 109.257 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.429 ' O ' ' N ' ' A' ' 79' ' ' MET . 8.3 mmtt -66.95 127.96 34.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.288 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 78.6 mmm -110.17 175.41 5.45 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 111.045 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -112.25 -16.33 13.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.103 . . . . 0.0 110.335 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -91.63 24.86 2.9 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 1.142 . . . . 0.0 109.264 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 99' ' ' LYS . . . . . 0.495 ' O ' ' CB ' ' A' ' 100' ' ' SER . 2.9 mttt 65.24 92.13 0.07 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.307 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 100' ' ' SER . . . . . 0.495 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 0.4 OUTLIER 159.44 165.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 110.01 179.979 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . 0.414 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 1.4 p -163.27 135.87 5.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 109.952 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . 0.56 ' CD2' HG12 ' A' ' 73' ' ' ILE . 26.2 m-85 -100.25 119.49 38.46 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.446 1.091 . . . . 0.0 110.996 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 103' ' ' LEU . . . . . 0.632 HD21 ' HZ ' ' A' ' 40' ' ' PHE . 34.2 tp -84.58 94.64 8.64 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.495 1.122 . . . . 0.0 109.28 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . 0.544 ' HB2' ' CE2' ' A' ' 92' ' ' PHE . 80.7 mt -92.1 158.2 16.33 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.103 . . . . 0.0 109.295 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . 0.533 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -162.62 130.23 3.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.425 1.078 . . . . 0.0 109.312 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 106' ' ' ALA . . . . . 0.819 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -100.11 167.87 10.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -77.54 -28.3 51.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 19.1 m -133.46 154.2 50.99 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 109.969 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 109' ' ' GLU . . . . . 0.428 ' O ' ' HB3' ' A' ' 112' ' ' MET . 4.4 pt-20 -47.01 -44.8 20.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 110.344 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.657 HG13 ' H ' ' A' ' 111' ' ' GLU . 3.7 p -54.87 -61.55 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 109.285 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . 0.819 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 4.2 mt-10 -54.69 -18.27 4.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.312 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 112' ' ' MET . . . . . 0.451 ' SD ' ' HA ' ' A' ' 90' ' ' PHE . 1.9 ttp -90.51 -32.9 16.15 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.124 . . . . 0.0 110.979 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 113' ' ' GLU . . . . . 0.404 ' HG2' ' O ' ' A' ' 110' ' ' VAL . 9.6 pt-20 -85.15 -35.3 21.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 110.284 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 114' ' ' GLU . . . . . 0.409 ' HG3' ' O ' ' A' ' 110' ' ' VAL . 1.7 mt-10 -50.85 -57.16 9.14 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.117 . . . . 0.0 110.274 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 115' ' ' TRP . . . . . 0.733 ' CD1' HD11 ' A' ' 24' ' ' LEU . 90.0 m95 -62.76 -55.21 28.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 107.97 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 116' ' ' ILE . . . . . 0.743 HD11 ' HB3' ' A' ' 92' ' ' PHE . 31.2 mt -43.53 -28.55 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 0.0 109.327 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 117' ' ' THR . . . . . 0.609 ' O ' ' HB2' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -85.14 -40.21 17.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.389 179.98 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 118' ' ' ILE . . . . . 0.582 HG13 HG22 ' A' ' 18' ' ' ILE . 0.8 OUTLIER -70.37 -52.37 30.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.107 . . . . 0.0 109.324 179.953 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.829 HD21 HD22 ' A' ' 57' ' ' LEU . 24.6 mt -55.85 -59.42 4.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.555 1.16 . . . . 0.0 109.328 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 120' ' ' ASN . . . . . 0.636 ' OD1' ' C ' ' A' ' 120' ' ' ASN . 19.1 p30 -59.94 -12.79 8.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.441 1.088 . . . . 0.0 109.295 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . 0.609 ' HB2' ' O ' ' A' ' 117' ' ' THR . 1.4 tptt -72.02 -70.31 0.34 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.551 1.157 . . . . 0.0 109.286 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . 0.743 HG21 ' HB2' ' A' ' 55' ' ' TYR . 4.7 mp -55.44 -31.1 27.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.539 1.149 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 123' ' ' LEU . . . . . 0.681 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -63.22 -34.51 77.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.463 1.102 . . . . 0.0 109.283 -179.999 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -87.34 -30.18 21.0 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 110.321 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 125' ' ' LEU . . . . . 0.443 HD11 HD11 ' A' ' 18' ' ' ILE . 6.4 mt -79.77 -23.62 42.05 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.551 1.157 . . . . 0.0 109.285 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 126' ' ' ASN . . . . . 0.455 ' N ' ' O ' ' A' ' 122' ' ' ILE . 2.8 m-20 -68.83 -27.2 65.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 109.363 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -73.74 -44.23 56.85 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 110.961 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -78.3 -23.1 47.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.457 1.098 . . . . 0.0 110.269 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 129' ' ' ALA . . . . . 0.421 ' HA ' ' NE2' ' A' ' 132' ' ' GLN . . . -70.12 -22.36 63.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 0.0 109.324 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -82.28 -46.29 13.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.436 1.085 . . . . 0.0 109.326 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 11.6 mmt -65.95 -26.23 67.49 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 110.996 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 132' ' ' GLN . . . . . 0.482 ' CG ' ' N ' ' A' ' 133' ' ' GLU . 2.3 pt20 -77.64 -45.66 24.36 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 1.117 . . . . 0.0 110.315 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 133' ' ' GLU . . . . . 0.482 ' N ' ' CG ' ' A' ' 132' ' ' GLN . 9.0 mm-40 -69.99 -31.64 69.43 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.47 1.106 . . . . 0.0 110.317 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.12 -50.7 35.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.448 1.093 . . . . 0.0 109.277 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -97.99 50.37 1.02 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.442 1.089 . . . . 0.0 110.291 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 7.9 t30 -134.82 -50.44 0.77 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.483 1.114 . . . . 0.0 109.255 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . 145.53 77.37 0.03 OUTLIER Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.51 1.132 . . . . 0.0 110.96 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER 171.37 161.61 0.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 0.75 . . . . 0.0 109.272 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 3.8 m -165.18 134.78 3.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 110.014 179.953 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 18.4 t-160 -155.91 -73.37 0.11 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 109.632 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -151.52 157.68 42.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 110.298 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 142' ' ' ASP . . . . . 0.47 ' HB2' ' HB3' ' A' ' 9' ' ' ALA . 3.3 t70 -173.6 157.44 3.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.283 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -84.49 -172.4 4.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 1.123 . . . . 0.0 109.363 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 9.1 mm-40 -135.58 119.16 17.01 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.519 1.137 . . . . 0.0 110.315 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 3.4 p 170.78 -176.32 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.441 1.088 . . . . 0.0 110.02 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -98.79 151.16 19.48 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.426 1.079 . . . . 0.0 110.998 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 177.82 8.06 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.463 1.77 . . . . 0.0 110.968 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 10.1 t -103.88 -56.77 2.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 0.0 110.0 179.938 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 50.6 m 63.81 118.36 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.525 1.14 . . . . 0.0 110.006 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.023 0 O-C-N 124.492 1.12 . . . . 0.0 110.993 -179.952 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 N-CA-C 110.971 -0.852 . . . . 0.0 110.971 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 64.8 m -73.75 83.23 1.61 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 0.753 . . . . 0.0 109.961 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -44.91 -58.4 3.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.135 . . . . 0.0 110.036 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 176.68 95.1 0.1 OUTLIER Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.553 1.158 . . . . 0.0 110.996 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.2 t -143.3 92.37 2.37 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 0.762 . . . . 0.0 110.014 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 86.5 p -109.48 140.76 42.84 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.99 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 125.75 84.35 0.55 Allowed Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.474 1.108 . . . . 0.0 110.989 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -173.41 138.36 0.7 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.558 0.799 . . . . 0.0 109.308 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -165.18 77.45 0.29 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.275 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 14.6 m -160.17 74.24 0.55 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 110.006 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.569 HD23 ' C ' ' A' ' 11' ' ' LEU . 0.3 OUTLIER -60.37 -175.57 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.483 1.114 . . . . 0.0 109.303 -179.985 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 157.85 123.61 0.75 Allowed Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.498 1.124 . . . . 0.0 111.002 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.2 t -172.83 -179.16 2.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 0.756 . . . . 0.0 110.011 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.42 ' O ' ' C ' ' A' ' 15' ' ' LYS . 9.9 mt-30 58.88 171.75 0.07 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.531 1.145 . . . . 0.0 110.288 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.42 ' C ' ' O ' ' A' ' 14' ' ' GLN . 24.5 mttt 39.0 89.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 109.255 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 139.58 -104.17 0.41 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.509 1.131 . . . . 0.0 111.001 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 56.79 61.59 7.33 Favored Glycine 0 CA--C 1.529 0.953 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.698 HD11 ' CD2' ' A' ' 125' ' ' LEU . 7.0 mt -116.73 157.73 17.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.441 0.73 . . . . 0.0 109.311 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . 0.975 ' HA ' HD12 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 169.68 172.81 0.05 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 110.442 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.464 ' N ' ' OG1' ' A' ' 19' ' ' THR . 0.3 OUTLIER -177.79 168.53 2.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 28.6 p-80 -154.75 136.78 14.65 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.463 1.102 . . . . 0.0 109.608 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 174.9 160.06 22.23 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.472 1.107 . . . . 0.0 111.017 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' TRP . . . . . 0.502 ' CZ2' ' HG3' ' A' ' 63' ' ' GLU . 58.4 m95 -78.81 104.88 9.74 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 107.999 -1.111 . . . . 0.0 107.999 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.766 HD22 ' CD1' ' A' ' 115' ' ' TRP . 4.6 tp -107.19 160.82 15.3 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.535 1.147 . . . . 0.0 109.28 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . 0.47 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 57.3 m-85 -113.31 131.42 55.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 110.987 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 5.1 ttpt -111.93 149.17 32.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.321 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -160.38 -176.16 32.17 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.503 1.127 . . . . 0.0 111.046 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 2.1 t30 -117.14 116.5 27.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 0.777 . . . . 0.0 109.352 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -62.53 152.34 35.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.518 1.136 . . . . 0.0 111.051 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 2.1 t30 177.78 140.78 0.08 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 1.127 . . . . 0.0 109.324 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -40.33 -73.98 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 0.0 109.989 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -52.66 120.61 5.89 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.491 1.12 . . . . 0.0 109.305 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.428 ' CG2' ' N ' ' A' ' 34' ' ' SER . 0.5 OUTLIER -53.99 -48.73 63.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 0.0 109.281 -179.948 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . 0.428 ' N ' ' CG2' ' A' ' 33' ' ' ILE . 2.1 m -48.44 -29.81 4.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 110.044 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 15.1 t -93.21 -46.5 13.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.545 1.153 . . . . 0.0 109.331 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.707 ' CG2' HG22 ' A' ' 87' ' ' VAL . 0.5 OUTLIER -45.07 -34.23 2.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.376 -179.984 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . . . . . . . . . 2.7 mtt -81.74 -47.77 12.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.48 1.113 . . . . 0.0 111.029 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' ARG . . . . . 0.451 ' O ' ' CB ' ' A' ' 39' ' ' SER . 10.8 mmt180 46.59 24.65 0.34 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.127 . . . . 0.0 110.337 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . 0.451 ' CB ' ' O ' ' A' ' 38' ' ' ARG . 1.4 m 81.36 66.91 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.463 1.102 . . . . 0.0 110.027 -179.967 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.711 ' CE1' HD13 ' A' ' 103' ' ' LEU . 0.5 OUTLIER -43.48 122.24 2.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 110.998 -179.982 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -100.04 153.36 19.27 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.521 1.138 . . . . 0.0 109.302 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.47 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 6.1 ttp180 -113.99 137.36 51.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 0.0 110.315 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.95 166.36 29.85 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.328 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' PHE . . . . . 0.534 ' CE1' ' HG2' ' A' ' 63' ' ' GLU . 38.6 t80 -89.49 96.37 10.68 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.135 . . . . 0.0 111.015 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' PHE . . . . . 1.125 ' CD2' HD11 ' A' ' 57' ' ' LEU . 3.5 m-85 -70.71 95.49 1.12 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 111.026 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.49 ' CE1' HD12 ' A' ' 65' ' ' ILE . 3.7 t-160 -107.18 111.0 23.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 109.543 -179.95 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . 0.975 HD12 ' HA ' ' A' ' 19' ' ' THR . 1.2 tm? -84.44 143.61 29.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.281 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' ILE . . . . . 0.657 ' H ' HD22 ' A' ' 47' ' ' LEU . 0.1 OUTLIER -146.2 147.19 18.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.496 1.122 . . . . 0.0 109.354 179.978 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . 0.586 ' HG3' ' CE1' ' A' ' 55' ' ' TYR . 35.3 tt0 -89.39 112.97 24.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.46 1.1 . . . . 0.0 110.335 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.509 HD21 ' ND2' ' A' ' 56' ' ' ASN . 1.4 mt -56.14 -172.4 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.503 1.127 . . . . 0.0 109.334 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . 0.448 ' C ' ' N ' ' A' ' 53' ' ' GLY . . . -83.48 -61.06 1.92 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.532 1.145 . . . . 0.0 110.974 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . 0.416 ' C ' ' O ' ' A' ' 51' ' ' GLY . 59.2 m-20 -39.06 -31.12 0.06 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.456 0.739 . . . . 0.0 109.309 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . 0.448 ' N ' ' C ' ' A' ' 51' ' ' GLY . . . 131.31 -27.08 3.83 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.484 1.115 . . . . 0.0 111.027 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . 0.448 ' C ' HD12 ' A' ' 50' ' ' LEU . 3.5 m -62.13 -177.28 0.12 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 0.739 . . . . 0.0 110.0 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' TYR . . . . . 0.607 ' HB2' HG21 ' A' ' 122' ' ' ILE . 32.4 m-85 -129.5 158.45 39.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 110.998 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . 0.509 ' ND2' HD21 ' A' ' 50' ' ' LEU . 7.9 m-20 -148.29 124.98 11.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 109.34 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 1.125 HD11 ' CD2' ' A' ' 45' ' ' PHE . 0.7 OUTLIER -91.76 102.84 15.45 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.456 1.098 . . . . 0.0 109.331 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 28.9 p30 -95.03 151.15 19.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 109.275 -179.954 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 59' ' ' PHE . . . . . . . . . . . . . 2.8 p90 -129.03 124.34 34.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.154 . . . . 0.0 110.969 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 60' ' ' TYR . . . . . 0.859 ' CD1' HG22 ' A' ' 65' ' ' ILE . 96.1 m-85 -106.01 144.48 32.67 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.14 . . . . 0.0 111.036 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 1.3 tttm -45.64 -26.95 0.69 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -140.56 -162.49 1.36 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.494 1.121 . . . . 0.0 109.282 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 63' ' ' GLU . . . . . 0.627 ' O ' HG23 ' A' ' 65' ' ' ILE . 7.2 mt-10 -84.33 -33.93 23.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.108 . . . . 0.0 110.311 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 5.5 mtpt -60.47 100.69 0.11 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.507 1.129 . . . . 0.0 109.302 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.859 HG22 ' CD1' ' A' ' 60' ' ' TYR . 0.5 OUTLIER -94.32 -143.45 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.549 1.156 . . . . 0.0 109.312 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . 0.415 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 1.6 t 79.3 -54.51 0.43 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.469 1.106 . . . . 0.0 110.015 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 14.2 mttt -63.9 -166.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 109.282 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 27.2 mt-10 -79.86 123.48 83.74 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 110.341 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 171.08 19.04 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.52 1.8 . . . . 0.0 110.977 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 1.1 mmtt -78.5 -31.15 47.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 109.287 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -175.49 -149.71 7.52 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.506 1.128 . . . . 0.0 110.996 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 32.9 t 177.34 147.02 0.12 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.55 0.794 . . . . 0.0 110.036 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.866 HG22 HD23 ' A' ' 75' ' ' LEU . 8.4 mt -91.85 128.22 43.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -84.36 77.05 10.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.562 1.164 . . . . 0.0 110.947 -179.951 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 75' ' ' LEU . . . . . 0.866 HD23 HG22 ' A' ' 73' ' ' ILE . 2.3 mt -51.51 -21.91 2.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -64.14 -24.2 67.6 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.432 1.083 . . . . 0.0 109.275 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . 0.447 ' O ' ' C ' ' A' ' 78' ' ' CYS . 11.5 m -110.21 -29.27 8.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 109.976 -179.958 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . 0.662 ' SG ' HD21 ' A' ' 123' ' ' LEU . 48.9 t -38.9 128.79 1.59 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.435 1.084 . . . . 0.0 108.312 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 20.8 mmm -83.26 -37.67 23.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 111.013 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 159.41 161.37 11.16 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.547 1.155 . . . . 0.0 110.972 179.931 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.933 HG22 ' CD1' ' A' ' 94' ' ' LEU . 35.8 t -95.68 133.2 37.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.462 0.742 . . . . 0.0 109.299 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 0.499 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 35.0 m -107.56 168.57 3.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.465 1.103 . . . . 0.0 109.328 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 35.7 mt-30 -105.99 121.35 43.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 1.09 . . . . 0.0 110.295 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 84' ' ' ASN . . . . . 0.558 HD22 HD21 ' A' ' 103' ' ' LEU . 1.3 m-20 -106.08 170.58 7.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 109.344 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 4.5 p30 -151.48 -45.87 0.11 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 109.308 -179.938 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -45.42 -64.03 0.81 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.521 1.138 . . . . 0.0 109.3 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . 0.707 HG22 ' CG2' ' A' ' 36' ' ' THR . 20.6 t -43.9 -68.2 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 2.8 mtt-85 -148.06 173.64 12.72 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 0.0 110.319 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 3.4 mmt180 -60.11 -51.63 68.8 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 110.33 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 90' ' ' PHE . . . . . 0.454 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 16.0 m-85 -112.35 77.2 1.03 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.441 1.088 . . . . 0.0 111.025 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -136.49 135.18 38.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.278 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . 0.623 ' CD1' ' N ' ' A' ' 92' ' ' PHE . 0.3 OUTLIER -132.38 144.09 50.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.135 . . . . 0.0 111.032 179.951 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 93' ' ' GLU . . . . . 0.499 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 4.0 tt0 -99.13 144.97 27.67 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.448 1.093 . . . . 0.0 110.289 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.933 ' CD1' HG22 ' A' ' 81' ' ' VAL . 2.2 mm? -103.62 100.45 10.29 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.537 1.148 . . . . 0.0 109.344 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.424 ' HE3' HG11 ' A' ' 82' ' ' VAL . 9.3 mmtt -68.61 90.34 0.39 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.163 . . . . 0.0 109.285 -179.951 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 96' ' ' MET . . . . . 0.57 ' HG3' ' CE2' ' A' ' 102' ' ' TYR . 68.3 mmm -90.17 142.7 27.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 111.002 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -98.7 -26.33 14.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 110.306 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 2.6 p-10 -62.83 -21.55 66.01 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.545 1.153 . . . . 0.0 109.261 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 99' ' ' LYS . . . . . . . . . . . . . 5.9 mtmm -156.04 -110.38 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 109.308 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 100' ' ' SER . . . . . 0.413 ' O ' ' O ' ' A' ' 96' ' ' MET . 28.7 t -111.19 -111.16 0.33 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.546 1.154 . . . . 0.0 109.977 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . 0.428 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 5.8 p -158.38 152.72 24.28 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 110.011 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . 0.57 ' CE2' ' HG3' ' A' ' 96' ' ' MET . 50.9 m-85 -106.85 150.72 26.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.136 . . . . 0.0 111.019 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 103' ' ' LEU . . . . . 0.711 HD13 ' CE1' ' A' ' 40' ' ' PHE . 0.4 OUTLIER -103.3 101.45 11.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.294 -180.0 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . 0.828 HD22 HD21 ' A' ' 94' ' ' LEU . 3.9 mp -95.4 146.46 24.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 0.0 109.356 179.934 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -160.59 125.33 3.73 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.531 1.144 . . . . 0.0 109.337 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 106' ' ' ALA . . . . . 0.724 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -103.91 172.78 6.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 0.0 109.294 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -82.5 -31.5 29.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.329 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . 0.554 ' OG ' HG12 ' A' ' 110' ' ' VAL . 28.7 t -125.23 151.57 45.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.014 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 109' ' ' GLU . . . . . . . . . . . . . 4.1 pt-20 -49.64 -41.19 41.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.298 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.688 HG13 ' H ' ' A' ' 111' ' ' GLU . 3.8 p -55.66 -62.3 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 109.307 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . 0.724 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 4.9 mt-10 -54.47 -18.83 4.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 110.293 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 112' ' ' MET . . . . . 0.608 ' O ' HD12 ' A' ' 116' ' ' ILE . 2.5 ttp -89.93 -31.87 17.08 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.537 1.148 . . . . 0.0 110.989 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 113' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -86.99 -37.77 17.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.44 1.087 . . . . 0.0 110.271 -179.949 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 114' ' ' GLU . . . . . 0.406 ' HG3' ' O ' ' A' ' 110' ' ' VAL . 1.9 mt-10 -46.03 -67.46 0.28 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.437 1.086 . . . . 0.0 110.264 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 115' ' ' TRP . . . . . 0.766 ' CD1' HD22 ' A' ' 24' ' ' LEU . 89.6 m95 -53.7 -54.92 31.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 0.0 108.034 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 116' ' ' ILE . . . . . 0.608 HD12 ' O ' ' A' ' 112' ' ' MET . 11.0 mt -40.07 -34.7 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 179.938 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 117' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -87.21 -43.05 12.5 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.413 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 118' ' ' ILE . . . . . 0.764 ' O ' HD12 ' A' ' 122' ' ' ILE . 0.9 OUTLIER -60.58 -58.35 7.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.281 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.578 ' N ' HG22 ' A' ' 118' ' ' ILE . 75.4 mt -55.69 -47.5 76.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 109.305 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 120' ' ' ASN . . . . . 0.403 ' O ' ' C ' ' A' ' 121' ' ' LYS . 46.2 m-20 -58.99 -54.39 47.71 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.55 1.156 . . . . 0.0 109.301 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . 0.638 ' HB3' HD13 ' A' ' 18' ' ' ILE . 13.8 mttp -40.14 -58.57 1.44 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.275 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . 0.764 HD12 ' O ' ' A' ' 118' ' ' ILE . 3.1 mp -59.69 -43.77 92.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 109.315 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 123' ' ' LEU . . . . . 0.662 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -55.92 -56.01 25.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 109.334 179.964 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 12.9 mt-30 -65.55 -48.3 72.88 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.548 1.155 . . . . 0.0 110.297 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 125' ' ' LEU . . . . . 0.698 ' CD2' HD11 ' A' ' 18' ' ' ILE . 0.1 OUTLIER -57.63 -33.15 67.97 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.136 . . . . 0.0 109.33 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 126' ' ' ASN . . . . . 0.436 ' N ' ' O ' ' A' ' 122' ' ' ILE . 1.6 m-20 -59.56 -40.59 87.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.474 1.108 . . . . 0.0 109.321 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 5.4 t80 -66.23 -47.85 72.45 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.109 . . . . 0.0 111.002 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 5.1 mt-10 -67.61 -24.03 65.43 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 110.303 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -71.23 -36.04 71.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 109.29 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -59.57 -51.04 71.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.503 1.127 . . . . 0.0 109.316 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 18.1 mmt -67.11 -24.43 65.93 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 111.038 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -78.92 -40.58 31.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 110.278 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 133' ' ' GLU . . . . . . . . . . . . . 24.9 mt-10 -73.92 -38.71 64.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 110.321 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 1.8 ttpt -46.48 -48.02 19.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 109.312 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -106.32 56.19 0.66 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.454 1.096 . . . . 0.0 110.299 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 14.5 t30 -128.16 89.26 2.89 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.315 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -141.26 55.12 0.62 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.523 1.14 . . . . 0.0 111.012 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 4.0 t0 -164.21 169.37 17.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 0.766 . . . . 0.0 109.351 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 47.6 t -71.54 -73.0 0.19 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.444 1.09 . . . . 0.0 110.012 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER 66.87 108.42 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.097 . . . . 0.0 109.603 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -99.7 -171.54 2.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.108 . . . . 0.0 110.295 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -148.8 -61.23 0.23 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 1.137 . . . . 0.0 109.271 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 60.97 166.42 0.09 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 0.0 109.304 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 9.6 tp10 -163.37 118.83 1.69 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 110.287 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 25.5 m -100.55 162.88 12.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 110.011 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . 177.64 109.94 0.26 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.472 1.108 . . . . 0.0 110.994 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 159.76 40.91 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.491 1.785 . . . . 0.0 110.974 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 26.2 t -176.33 147.02 0.67 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 110.026 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -98.37 147.87 24.26 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 109.964 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.005 0 O-C-N 124.457 1.098 . . . . 0.0 111.01 179.959 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.965 0 N-CA-C 110.991 -0.844 . . . . 0.0 110.991 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 23.1 m 62.95 148.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 0.748 . . . . 0.0 109.993 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 70.0 p -156.07 166.82 32.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 110.009 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 87.67 153.37 25.19 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.524 1.14 . . . . 0.0 110.991 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 39.4 t -147.59 155.2 41.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 0.776 . . . . 0.0 109.978 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 88.2 p -172.72 152.45 2.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.573 1.171 . . . . 0.0 109.989 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 92.5 -62.43 2.37 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.533 1.146 . . . . 0.0 111.019 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . 61.66 64.28 1.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 0.739 . . . . 0.0 109.287 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . 62.58 104.7 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.461 1.1 . . . . 0.0 109.293 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 34.8 p -166.6 79.5 0.23 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 109.998 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 3.4 tp -113.47 134.45 54.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.319 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 120.8 132.09 4.17 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.507 1.13 . . . . 0.0 111.007 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 9.0 t -167.49 115.95 0.79 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 0.786 . . . . 0.0 109.988 -179.952 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 59.2 mm-40 -144.94 134.04 22.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 110.277 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 6.6 mttp -135.95 95.2 3.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.341 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 142.0 -106.41 0.45 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.466 1.104 . . . . 0.0 110.975 -179.948 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 71.95 176.24 26.29 Favored Glycine 0 CA--C 1.53 0.976 0 N-CA-C 110.97 -0.852 . . . . 0.0 110.97 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.717 HG22 ' H ' ' A' ' 19' ' ' THR . 1.4 mt -107.95 -171.73 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.437 0.728 . . . . 0.0 109.343 179.935 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . 0.809 ' HA ' HD23 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 170.23 170.98 0.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 110.44 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.561 ' HG2' ' CZ2' ' A' ' 115' ' ' TRP . 3.3 tttp 175.11 146.99 0.08 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.309 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . 0.498 ' N ' ' HG3' ' A' ' 20' ' ' LYS . 11.3 p-80 -143.3 169.72 17.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.583 1.177 . . . . 0.0 109.581 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 141.38 -179.45 19.55 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.51 1.131 . . . . 0.0 111.022 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 51.9 m95 -102.9 134.68 45.92 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 107.963 -1.125 . . . . 0.0 107.963 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.716 HD11 ' CD1' ' A' ' 115' ' ' TRP . 7.0 mt -126.1 -179.8 4.88 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.551 1.157 . . . . 0.0 109.282 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . 0.603 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 3.6 m-85 -120.63 94.77 4.47 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 111.023 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 3.3 ttpt -78.65 149.85 32.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -128.04 -157.88 9.52 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.503 1.127 . . . . 0.0 111.02 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 5.5 t-20 -115.85 -40.79 3.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 0.76 . . . . 0.0 109.303 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER 70.05 132.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 1.12 . . . . 0.0 111.009 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER 177.7 164.3 0.62 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 0.0 109.285 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 58.2 m -42.45 -65.61 0.45 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.118 . . . . 0.0 110.02 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -57.63 129.33 41.38 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.112 . . . . 0.0 109.278 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.433 ' CG2' ' N ' ' A' ' 34' ' ' SER . 0.3 OUTLIER -65.84 -49.57 76.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.438 1.086 . . . . 0.0 109.343 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . 0.433 ' N ' ' CG2' ' A' ' 33' ' ' ILE . 7.5 m -50.5 -24.07 2.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.956 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.406 HG13 ' CZ ' ' A' ' 38' ' ' ARG . 99.2 t -93.67 -47.18 13.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.297 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.69 ' CG2' HG11 ' A' ' 87' ' ' VAL . 0.5 OUTLIER -39.79 -48.93 2.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.544 1.152 . . . . 0.0 110.373 -179.961 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 0.412 ' N ' ' CG2' ' A' ' 36' ' ' THR . 3.4 mtt -72.85 -43.44 62.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.452 1.095 . . . . 0.0 111.009 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' ARG . . . . . 0.406 ' CZ ' HG13 ' A' ' 35' ' ' VAL . 5.3 mmt-85 38.51 55.41 1.86 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.547 1.154 . . . . 0.0 110.312 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . 0.414 ' O ' ' C ' ' A' ' 40' ' ' PHE . 3.7 m 42.13 74.07 0.12 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 110.003 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.559 ' CZ ' HD22 ' A' ' 103' ' ' LEU . 15.2 m-85 -36.29 122.36 0.73 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 111.004 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -93.26 130.49 38.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.1 . . . . 0.0 109.336 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.403 ' HA ' ' O ' ' A' ' 24' ' ' LEU . 0.9 OUTLIER -80.28 117.04 20.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 110.287 -179.947 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 1.3 mmt-85 -137.61 152.44 49.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 110.267 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' PHE . . . . . 0.588 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 6.5 t80 -80.57 128.71 33.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 110.998 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' PHE . . . . . 0.511 ' CZ ' HD22 ' A' ' 104' ' ' LEU . 25.0 m-85 -114.11 110.9 20.73 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 110.96 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.525 ' O ' HD12 ' A' ' 57' ' ' LEU . 1.5 t-80 -106.92 140.01 40.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.126 . . . . 0.0 109.623 179.954 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . 0.809 HD23 ' HA ' ' A' ' 19' ' ' THR . 63.0 tp -102.97 131.67 49.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.125 . . . . 0.0 109.316 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' ILE . . . . . 0.439 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -137.78 145.22 29.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 109.274 179.995 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . 0.578 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 49.7 tt0 -84.41 132.86 34.53 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 110.312 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.564 HD11 ' ND2' ' A' ' 56' ' ' ASN . 1.6 mm? -54.43 -170.5 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 0.0 109.3 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . 0.519 ' C ' ' O ' ' A' ' 50' ' ' LEU . . . -27.25 -53.93 0.09 OUTLIER Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.49 1.119 . . . . 0.0 110.993 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 1.6 t70 175.74 71.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 0.772 . . . . 0.0 109.289 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 168.74 -86.18 0.09 OUTLIER Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.471 1.107 . . . . 0.0 110.987 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . 0.499 ' C ' HD23 ' A' ' 50' ' ' LEU . 57.8 m -62.18 169.04 2.97 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.48 0.753 . . . . 0.0 109.999 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' TYR . . . . . 0.578 ' CE1' ' HB2' ' A' ' 49' ' ' GLN . 1.8 m-85 -122.8 164.67 17.94 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.149 . . . . 0.0 111.02 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . 0.564 ' ND2' HD11 ' A' ' 50' ' ' LEU . 7.1 m-20 -154.76 129.7 9.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.548 1.155 . . . . 0.0 109.254 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.525 HD12 ' O ' ' A' ' 46' ' ' HIS . 60.2 tp -93.35 102.15 14.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.303 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 1.3 m-20 -98.92 123.74 43.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.279 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 59' ' ' PHE . . . . . 0.558 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 19.4 p90 -102.57 137.66 40.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 111.002 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 60' ' ' TYR . . . . . 0.717 ' CG ' HG22 ' A' ' 65' ' ' ILE . 13.0 m-85 -117.97 163.34 16.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 111.013 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -64.01 -30.86 71.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.485 1.116 . . . . 0.0 109.313 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -139.81 -166.74 2.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 63' ' ' GLU . . . . . 0.612 ' O ' HG23 ' A' ' 65' ' ' ILE . 4.4 mt-10 -73.57 -31.84 63.83 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 110.255 -179.937 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -60.27 112.15 1.82 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.125 . . . . 0.0 109.311 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.717 HG22 ' CG ' ' A' ' 60' ' ' TYR . 0.6 OUTLIER -116.42 -143.62 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.555 1.159 . . . . 0.0 109.254 -179.968 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . 0.422 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 3.6 t 80.01 -52.81 0.38 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 110.039 -179.922 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 16.2 mttt -69.48 -162.6 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.29 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 8.4 mt-10 -80.04 119.42 76.54 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.135 . . . . 0.0 110.289 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 69' ' ' PRO . . . . . 0.451 ' HB3' ' CZ ' ' A' ' 60' ' ' TYR . 18.4 Cg_endo -75.02 177.11 9.03 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.485 1.781 . . . . 0.0 111.011 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -75.58 -27.69 58.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 109.306 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.558 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -175.3 -155.8 13.32 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.463 1.102 . . . . 0.0 111.035 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 30.8 t -174.02 146.36 1.17 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 0.768 . . . . 0.0 109.993 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.804 HG22 HD23 ' A' ' 75' ' ' LEU . 14.0 mt -96.19 121.16 46.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 4.2 m-85 -78.09 81.27 4.49 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.529 1.143 . . . . 0.0 111.049 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 75' ' ' LEU . . . . . 0.804 HD23 HG22 ' A' ' 73' ' ' ILE . 3.7 mt -54.87 -19.52 6.75 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.331 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 29.4 t0 -65.58 -33.0 74.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.282 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 1.4 m -99.11 -21.38 16.19 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.469 1.105 . . . . 0.0 109.996 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . 0.859 ' SG ' HD21 ' A' ' 123' ' ' LEU . 49.9 t -52.03 129.51 27.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.142 . . . . 0.0 108.283 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 2.7 mtt -92.17 -42.81 9.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 111.017 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . 0.448 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 175.08 167.87 34.89 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.474 1.109 . . . . 0.0 110.985 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.983 HG22 HD12 ' A' ' 94' ' ' LEU . 56.2 t -103.05 132.55 49.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.486 0.756 . . . . 0.0 109.308 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 0.493 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 29.7 m -109.03 168.48 3.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 28.6 mt-30 -120.39 103.66 9.38 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.121 . . . . 0.0 110.27 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 84' ' ' ASN . . . . . 0.497 ' ND2' HG13 ' A' ' 87' ' ' VAL . 10.5 t-20 -70.98 -67.58 0.5 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.446 1.091 . . . . 0.0 109.282 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 1.6 t-20 66.74 9.18 6.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.13 . . . . 0.0 109.279 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 9.4 mmtt -99.96 -48.07 4.8 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 109.313 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . 0.69 HG11 ' CG2' ' A' ' 36' ' ' THR . 24.1 m -73.16 -55.06 13.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 109.324 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 88' ' ' ARG . . . . . 0.571 ' N ' HG23 ' A' ' 87' ' ' VAL . 0.7 OUTLIER -130.04 145.09 51.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.112 . . . . 0.0 110.314 179.954 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -47.23 -28.88 2.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 110.314 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 90' ' ' PHE . . . . . 0.461 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 13.5 m-85 -138.31 69.77 1.38 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.102 . . . . 0.0 110.943 -179.943 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 91' ' ' ALA . . . . . 0.431 ' HB2' ' HB2' ' A' ' 88' ' ' ARG . . . -126.1 129.17 48.56 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.476 1.11 . . . . 0.0 109.34 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . 0.564 ' CE2' ' HB2' ' A' ' 104' ' ' LEU . 2.2 p90 -124.17 145.33 49.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 111.01 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 93' ' ' GLU . . . . . 0.493 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 1.1 tt0 -104.18 142.4 34.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.142 . . . . 0.0 110.308 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.983 HD12 HG22 ' A' ' 81' ' ' VAL . 1.2 mm? -102.49 97.36 7.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.28 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 21.1 mmtt -68.83 121.32 16.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 96' ' ' MET . . . . . 0.592 ' SD ' ' CE2' ' A' ' 102' ' ' TYR . 1.4 mtp -101.61 -177.7 3.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 0.0 110.997 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -106.64 -36.79 6.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 0.0 110.281 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -139.75 24.97 2.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 109.317 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 99' ' ' LYS . . . . . 0.45 ' O ' ' C ' ' A' ' 100' ' ' SER . 8.6 mtmt -146.82 54.23 1.1 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.48 1.112 . . . . 0.0 109.288 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 100' ' ' SER . . . . . 0.45 ' C ' ' O ' ' A' ' 99' ' ' LYS . 37.1 t 35.08 -118.66 0.1 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 110.02 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . 0.517 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.7 OUTLIER -164.29 142.43 7.04 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 110.039 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . 0.726 ' HB2' HD23 ' A' ' 94' ' ' LEU . 50.0 m-85 -90.4 167.0 12.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 111.035 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 103' ' ' LEU . . . . . 0.559 HD22 ' CZ ' ' A' ' 40' ' ' PHE . 0.3 OUTLIER -129.45 101.68 6.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.12 . . . . 0.0 109.273 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . 0.792 ' CD1' HD21 ' A' ' 94' ' ' LEU . 16.1 mt -107.26 166.71 10.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 0.0 109.28 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . 0.603 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -162.98 137.91 6.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.319 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 106' ' ' ALA . . . . . 0.778 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -105.56 170.58 7.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.305 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -80.85 -32.96 34.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.308 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 72.7 m -126.91 148.72 50.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.143 . . . . 0.0 110.028 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 109' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -44.77 -40.92 6.48 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.495 1.122 . . . . 0.0 110.301 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.673 HG13 ' H ' ' A' ' 111' ' ' GLU . 4.7 p -56.97 -61.51 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 109.337 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . 0.778 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 6.1 mt-10 -54.33 -18.59 4.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 110.286 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 112' ' ' MET . . . . . 0.676 ' O ' HD12 ' A' ' 116' ' ' ILE . 3.7 ttp -90.36 -32.18 16.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 111.032 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 113' ' ' GLU . . . . . . . . . . . . . 12.2 pt-20 -84.85 -34.05 22.72 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 110.266 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 114' ' ' GLU . . . . . 0.449 ' CB ' ' HE2' ' A' ' 20' ' ' LYS . 2.2 mt-10 -50.43 -65.94 0.47 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.584 1.177 . . . . 0.0 110.292 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 115' ' ' TRP . . . . . 0.716 ' CD1' HD11 ' A' ' 24' ' ' LEU . 97.7 m95 -53.09 -48.51 67.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 108.052 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 116' ' ' ILE . . . . . 0.676 HD12 ' O ' ' A' ' 112' ' ' MET . 12.2 mt -48.22 -28.14 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.273 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 117' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -90.29 -37.29 14.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 110.367 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 118' ' ' ILE . . . . . 0.881 HG22 HD12 ' A' ' 119' ' ' LEU . 0.7 OUTLIER -68.64 -53.49 27.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.475 1.109 . . . . 0.0 109.248 -179.979 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.881 HD12 HG22 ' A' ' 118' ' ' ILE . 10.4 mp -57.89 -49.03 78.11 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 109.305 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 120' ' ' ASN . . . . . 0.461 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 55.7 m-20 -61.36 -27.79 68.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.312 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -66.21 -60.07 3.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . 0.838 HD12 ' O ' ' A' ' 118' ' ' ILE . 4.7 mp -62.9 -21.49 28.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 109.295 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 123' ' ' LEU . . . . . 0.859 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -78.76 -53.9 6.65 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.134 . . . . 0.0 109.317 -179.984 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 14.0 mm-40 -66.88 -39.22 87.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 110.287 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 125' ' ' LEU . . . . . 0.695 ' CD2' HD11 ' A' ' 18' ' ' ILE . 0.6 OUTLIER -66.93 -39.85 87.44 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.51 1.131 . . . . 0.0 109.268 -179.962 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 126' ' ' ASN . . . . . 0.443 ' ND2' ' O ' ' A' ' 122' ' ' ILE . 1.5 m-20 -51.6 -35.98 43.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 0.0 109.342 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 127' ' ' PHE . . . . . 0.596 ' CE1' ' HA ' ' A' ' 147' ' ' PRO . 2.1 t80 -67.49 -40.37 85.23 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.49 1.119 . . . . 0.0 111.002 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 5.6 mt-10 -78.66 -23.52 45.68 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.13 . . . . 0.0 110.293 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -71.37 -37.86 71.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 109.34 179.961 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 130' ' ' ALA . . . . . 0.667 ' HB1' ' OD1' ' A' ' 142' ' ' ASP . . . -60.33 -48.04 83.44 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 109.266 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 17.7 mmt -70.37 -28.81 65.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 0.0 111.049 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -75.82 -37.48 59.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.243 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 133' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -71.71 -29.8 64.95 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.113 . . . . 0.0 110.341 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 20.5 mmmt -51.31 -49.29 61.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.1 . . . . 0.0 109.317 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 1.7 mmt180 -97.51 44.6 1.04 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 110.274 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 43.2 t30 -172.24 91.9 0.12 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.156 . . . . 0.0 109.269 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . 51.79 83.42 0.03 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.475 1.109 . . . . 0.0 110.992 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 5.7 p-10 -144.65 172.24 13.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 0.754 . . . . 0.0 109.276 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 32.1 t -131.04 -60.29 0.97 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.964 -179.938 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER 176.5 173.29 0.4 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.104 . . . . 0.0 109.614 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 72.17 70.71 0.15 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.552 1.157 . . . . 0.0 110.293 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 142' ' ' ASP . . . . . 0.667 ' OD1' ' HB1' ' A' ' 130' ' ' ALA . 9.2 t0 176.85 83.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.141 . . . . 0.0 109.272 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 6.9 p-10 -171.47 108.28 0.26 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.108 . . . . 0.0 109.307 -179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -123.91 65.98 1.04 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 110.269 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 25.5 t 64.9 175.4 0.2 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 110.02 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -69.66 156.09 53.42 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.496 1.122 . . . . 0.0 110.998 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 147' ' ' PRO . . . . . 0.596 ' HA ' ' CE1' ' A' ' 127' ' ' PHE . 18.3 Cg_endo -75.04 -65.49 0.03 OUTLIER 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.512 1.796 . . . . 0.0 110.961 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 55.06 92.85 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.115 . . . . 0.0 110.059 -179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 16.8 m -97.9 143.7 28.22 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 109.991 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.98 0 O-C-N 124.566 1.166 . . . . 0.0 111.017 179.982 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.024 0 N-CA-C 111.006 -0.838 . . . . 0.0 111.006 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 5.7 m -92.8 103.2 15.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 0.764 . . . . 0.0 109.948 -179.94 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 58.64 174.5 0.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 0.0 110.004 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 158.65 73.56 0.02 OUTLIER Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.495 1.122 . . . . 0.0 110.996 -179.935 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 21.1 m -96.93 -70.46 0.72 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 0.764 . . . . 0.0 110.014 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.9 t -171.12 165.45 7.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.432 1.083 . . . . 0.0 110.011 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -149.37 143.89 11.4 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.555 1.159 . . . . 0.0 111.003 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . 63.32 142.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.539 0.787 . . . . 0.0 109.294 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -174.79 168.15 3.64 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.495 1.122 . . . . 0.0 109.31 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 1.8 t 60.21 52.9 4.69 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 0.0 109.978 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.9 mt -105.2 161.76 13.99 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.536 1.148 . . . . 0.0 109.269 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 103.69 118.97 4.54 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.433 1.083 . . . . 0.0 110.962 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 15.9 m -165.7 165.21 18.78 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.492 0.76 . . . . 0.0 109.969 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 15.8 tt0 -90.41 20.41 4.53 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.444 1.09 . . . . 0.0 110.332 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 10.8 mmmt -100.53 88.05 3.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 109.349 179.936 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 153.49 132.42 1.71 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.428 1.08 . . . . 0.0 110.983 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -153.63 64.8 0.34 Allowed Glycine 0 CA--C 1.53 0.972 0 N-CA-C 111.036 -0.825 . . . . 0.0 111.036 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.769 HD11 ' CD2' ' A' ' 125' ' ' LEU . 0.5 OUTLIER -105.58 -177.22 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.469 0.746 . . . . 0.0 109.326 -179.98 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . 0.755 ' H ' HG22 ' A' ' 18' ' ' ILE . 0.0 OUTLIER 169.82 171.1 0.05 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 110.416 179.985 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.54 ' CB ' ' O ' ' A' ' 19' ' ' THR . 19.4 tttp 161.3 159.19 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 109.284 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . 0.422 ' N ' ' CG ' ' A' ' 20' ' ' LYS . 12.2 p-80 -140.2 169.04 18.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.13 . . . . 0.0 109.611 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 148.6 149.8 5.06 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.454 1.096 . . . . 0.0 111.022 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' TRP . . . . . 0.419 ' CH2' ' HA ' ' A' ' 62' ' ' ASP . 24.6 m95 -78.4 137.89 38.23 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 108.007 -1.109 . . . . 0.0 108.007 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.961 HD11 ' CD1' ' A' ' 115' ' ' TRP . 7.5 mt -127.9 -176.55 3.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.447 1.092 . . . . 0.0 109.313 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . 0.823 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 22.5 m-85 -121.32 87.96 2.85 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.479 1.112 . . . . 0.0 110.985 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 10.9 ttpt -75.36 154.56 37.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 1.132 . . . . 0.0 109.297 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -155.45 168.68 33.23 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.51 1.131 . . . . 0.0 110.983 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 6.9 t30 -77.61 -42.36 35.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 0.752 . . . . 0.0 109.307 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.472 ' CG ' ' HB2' ' A' ' 103' ' ' LEU . 0.0 OUTLIER 64.8 110.19 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 111.022 -179.96 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 58.6 t30 -157.62 162.44 38.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.105 . . . . 0.0 109.261 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -42.33 -56.23 3.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 110.03 179.95 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -66.11 124.72 23.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.549 1.156 . . . . 0.0 109.344 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.438 ' CG2' ' N ' ' A' ' 34' ' ' SER . 0.2 OUTLIER -61.89 -49.67 83.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.155 . . . . 0.0 109.305 -179.999 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . 0.438 ' N ' ' CG2' ' A' ' 33' ' ' ILE . 0.5 OUTLIER -45.93 -29.35 1.38 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 110.027 179.998 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.441 ' O ' ' N ' ' A' ' 37' ' ' MET . 41.7 t -93.97 -48.77 13.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.559 1.162 . . . . 0.0 109.345 179.942 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -39.54 -28.89 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.127 . . . . 0.0 110.411 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 0.441 ' N ' ' O ' ' A' ' 35' ' ' VAL . 9.0 mtt -92.19 -46.55 7.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.47 1.107 . . . . 0.0 110.98 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' ARG . . . . . . . . . . . . . 11.8 mmt180 38.79 50.19 1.62 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 0.0 110.314 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . 0.43 ' O ' ' N ' ' A' ' 41' ' ' LYS . 4.1 m 61.89 69.91 0.61 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 109.99 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.492 ' CE1' HG11 ' A' ' 87' ' ' VAL . 0.6 OUTLIER -37.88 96.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.494 1.121 . . . . 0.0 110.979 179.979 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.43 ' N ' ' O ' ' A' ' 39' ' ' SER . 13.1 tptm -99.07 141.17 32.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 109.306 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.431 ' HA ' ' O ' ' A' ' 24' ' ' LEU . 0.1 OUTLIER -102.64 153.55 20.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 110.312 179.967 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 5.4 mtt-85 -148.88 165.8 30.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 110.315 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' PHE . . . . . 0.561 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 25.9 t80 -84.92 100.59 11.71 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 110.981 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' PHE . . . . . 1.031 ' CD2' HD11 ' A' ' 57' ' ' LEU . 2.7 m-85 -80.28 105.91 11.9 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.129 . . . . 0.0 110.997 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . . . . . . . . . 2.0 t-160 -117.68 116.86 27.89 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.508 1.13 . . . . 0.0 109.575 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . 0.592 HD21 ' HD2' ' A' ' 55' ' ' TYR . 52.3 tp -81.51 132.94 35.33 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.551 1.157 . . . . 0.0 109.274 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' ILE . . . . . 0.442 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -133.7 145.42 33.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.099 . . . . 0.0 109.351 179.975 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . 0.513 ' HG3' ' CE1' ' A' ' 55' ' ' TYR . 49.3 tt0 -91.91 117.92 30.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.533 1.146 . . . . 0.0 110.26 -179.949 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.577 HD21 ' HB2' ' A' ' 56' ' ' ASN . 1.9 mm? -60.76 175.65 0.46 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.531 1.145 . . . . 0.0 109.326 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -70.55 -57.5 6.57 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.49 1.118 . . . . 0.0 111.023 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -42.0 -36.49 1.13 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 0.752 . . . . 0.0 109.267 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 133.93 -21.56 3.93 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.514 1.134 . . . . 0.0 111.038 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 68.8 m -62.77 -177.63 0.16 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 0.768 . . . . 0.0 110.009 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' TYR . . . . . 0.592 ' HD2' HD21 ' A' ' 47' ' ' LEU . 1.9 m-85 -128.14 158.85 36.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 110.982 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . 0.577 ' HB2' HD21 ' A' ' 50' ' ' LEU . 4.9 m-20 -155.92 127.84 7.46 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.113 . . . . 0.0 109.308 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 1.031 HD11 ' CD2' ' A' ' 45' ' ' PHE . 1.5 tm? -91.83 102.4 14.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.133 . . . . 0.0 109.344 179.95 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 4.9 m-20 -95.6 128.15 42.22 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.297 -179.965 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 59' ' ' PHE . . . . . 0.524 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 13.4 p90 -105.44 129.13 53.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 110.976 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 60' ' ' TYR . . . . . 0.456 ' CD1' HG22 ' A' ' 65' ' ' ILE . 68.9 m-85 -108.51 172.41 6.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 110.97 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 10.4 pttt -72.22 -28.79 63.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.286 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 62' ' ' ASP . . . . . 0.419 ' HA ' ' CH2' ' A' ' 23' ' ' TRP . 4.3 m-20 -143.77 -165.6 2.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 109.26 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 63' ' ' GLU . . . . . 0.561 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 5.3 mt-10 -77.61 -35.14 53.1 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 110.3 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.22 102.92 0.43 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.269 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.516 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.5 OUTLIER -94.28 -143.14 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 0.0 109.311 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . 0.444 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 1.1 t 81.21 -51.71 0.29 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 109.984 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 10.1 mttm -65.15 -170.21 0.05 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.469 1.106 . . . . 0.0 109.291 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 22.7 mt-10 -76.8 123.63 87.52 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.135 . . . . 0.0 110.326 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 153.25 41.59 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.495 1.787 . . . . 0.0 110.948 -179.947 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 1.1 mmtt -62.03 -33.43 74.36 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.271 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.524 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -175.97 -156.79 15.72 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.496 1.123 . . . . 0.0 111.009 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 31.3 t -169.02 143.45 3.06 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.508 0.77 . . . . 0.0 110.056 -179.952 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.986 HD12 HD12 ' A' ' 57' ' ' LEU . 15.1 mt -92.04 101.12 12.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 109.355 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 25.4 m-85 -60.55 79.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.994 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 75' ' ' LEU . . . . . 0.859 HD23 HG22 ' A' ' 73' ' ' ILE . 8.6 mt -58.27 -16.91 15.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 1.09 . . . . 0.0 109.28 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -71.58 -13.76 61.88 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.117 . . . . 0.0 109.293 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -115.73 -34.51 4.8 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.512 1.132 . . . . 0.0 109.991 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . 0.435 ' HB3' HD11 ' A' ' 123' ' ' LEU . 1.7 t -43.27 126.31 4.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 108.277 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 4.8 mtp -85.4 -27.02 26.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.459 1.099 . . . . 0.0 111.03 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . 0.579 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 161.79 168.97 24.46 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.533 1.146 . . . . 0.0 110.993 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.822 HG22 HD13 ' A' ' 94' ' ' LEU . 21.4 t -101.61 134.21 42.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.534 0.785 . . . . 0.0 109.293 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 0.557 HG22 ' O ' ' A' ' 93' ' ' GLU . 34.7 m -111.94 163.15 9.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 109.32 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 41.7 mt-30 -98.6 121.12 40.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 110.28 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 84' ' ' ASN . . . . . 0.421 HD21 HG23 ' A' ' 87' ' ' VAL . 62.7 t30 -115.06 88.91 2.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 0.0 109.271 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 3.7 m120 -96.57 17.61 15.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.136 . . . . 0.0 109.291 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 4.3 mmtt -85.05 -63.27 1.36 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.098 . . . . 0.0 109.268 -179.976 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . 0.492 HG11 ' CE1' ' A' ' 40' ' ' PHE . 61.0 t -64.46 -78.05 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -109.04 153.37 23.73 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 110.292 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.29 -58.32 6.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 110.328 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 90' ' ' PHE . . . . . 0.438 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 14.2 m-85 -104.08 79.47 1.62 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 110.984 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -139.64 130.72 26.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.113 . . . . 0.0 109.309 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . 0.765 ' HB3' HD11 ' A' ' 116' ' ' ILE . 2.1 p90 -126.56 146.26 50.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 110.975 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 93' ' ' GLU . . . . . 0.557 ' O ' HG22 ' A' ' 82' ' ' VAL . 0.9 OUTLIER -103.74 140.75 37.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 110.332 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.822 HD13 HG22 ' A' ' 81' ' ' VAL . 1.3 mm? -98.15 102.06 13.71 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.473 1.108 . . . . 0.0 109.326 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 20.1 mmtt -69.93 127.49 33.07 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.489 1.118 . . . . 0.0 109.281 -179.944 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 96' ' ' MET . . . . . 0.601 ' SD ' ' CE2' ' A' ' 102' ' ' TYR . 1.1 mtp -108.32 178.02 4.62 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.549 1.156 . . . . 0.0 111.013 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -113.63 -17.14 12.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 110.29 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 32.7 m-20 -92.21 25.14 3.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 109.261 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 99' ' ' LYS . . . . . 0.497 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.0 OUTLIER 64.36 92.03 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.309 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 100' ' ' SER . . . . . 0.497 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 0.4 OUTLIER 160.0 167.58 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.533 1.146 . . . . 0.0 110.024 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . 0.4 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 2.3 p -164.52 149.74 10.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.1 . . . . 0.0 110.015 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . 0.76 ' CE2' HG23 ' A' ' 73' ' ' ILE . 20.8 m-85 -109.26 133.12 53.44 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.113 . . . . 0.0 111.041 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 103' ' ' LEU . . . . . 0.472 ' HB2' ' CG ' ' A' ' 29' ' ' MET . 56.8 tp -90.08 94.55 9.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.262 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . 0.67 HD22 ' CZ ' ' A' ' 45' ' ' PHE . 25.5 mt -94.03 152.79 18.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.122 . . . . 0.0 109.304 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . 0.823 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -163.88 130.1 3.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.105 . . . . 0.0 109.322 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 106' ' ' ALA . . . . . 0.802 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -100.68 176.49 5.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 109.325 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -82.76 -31.03 28.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 109.325 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 18.8 m -131.68 157.1 44.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.142 . . . . 0.0 110.027 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 109' ' ' GLU . . . . . 0.413 ' O ' ' N ' ' A' ' 113' ' ' GLU . 0.0 OUTLIER -47.08 -46.02 22.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 110.318 -179.986 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.748 HG13 ' H ' ' A' ' 111' ' ' GLU . 2.6 p -54.47 -65.24 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . 0.802 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 5.3 mt-10 -50.28 -21.9 1.56 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 110.308 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 112' ' ' MET . . . . . 0.438 ' SD ' ' HA ' ' A' ' 90' ' ' PHE . 3.3 ttp -88.07 -32.25 18.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.555 1.159 . . . . 0.0 110.992 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 113' ' ' GLU . . . . . 0.413 ' N ' ' O ' ' A' ' 109' ' ' GLU . 7.8 pt-20 -84.81 -36.49 21.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 110.255 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 114' ' ' GLU . . . . . 0.434 ' CB ' ' HE2' ' A' ' 20' ' ' LYS . 5.1 mt-10 -52.13 -56.37 14.95 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.498 1.124 . . . . 0.0 110.259 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 115' ' ' TRP . . . . . 0.961 ' CD1' HD11 ' A' ' 24' ' ' LEU . 81.3 m95 -64.41 -55.87 18.11 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.554 1.159 . . . . 0.0 108.044 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 116' ' ' ILE . . . . . 0.765 HD11 ' HB3' ' A' ' 92' ' ' PHE . 12.0 mt -39.43 -29.81 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.289 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 117' ' ' THR . . . . . 0.679 ' O ' ' N ' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -85.99 -61.22 1.8 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 110.405 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 118' ' ' ILE . . . . . 0.521 ' O ' HD12 ' A' ' 122' ' ' ILE . 1.1 mp -44.37 -49.05 2.24 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.519 1.137 . . . . 0.0 109.355 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.647 HD13 HD11 ' A' ' 94' ' ' LEU . 63.1 mt -60.36 -58.59 7.87 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.104 . . . . 0.0 109.313 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 120' ' ' ASN . . . . . 0.656 ' OD1' ' C ' ' A' ' 120' ' ' ASN . 13.7 p30 -66.75 -8.83 30.94 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . 0.679 ' N ' ' O ' ' A' ' 117' ' ' THR . 18.5 tptt -77.31 -52.57 8.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.122 . . . . 0.0 109.302 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . 0.521 HD12 ' O ' ' A' ' 118' ' ' ILE . 3.4 mp -68.62 -20.67 25.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.562 1.164 . . . . 0.0 109.328 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 123' ' ' LEU . . . . . 0.579 HD23 ' HA2' ' A' ' 80' ' ' GLY . 0.1 OUTLIER -73.57 -56.76 4.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.328 179.966 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 81.1 mm-40 -63.68 -31.03 72.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 110.296 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 125' ' ' LEU . . . . . 0.769 ' CD2' HD11 ' A' ' 18' ' ' ILE . 7.5 mp -75.75 -37.54 59.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.128 . . . . 0.0 109.31 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 3.9 m-20 -61.81 -23.21 66.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 109.295 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 127' ' ' PHE . . . . . 0.434 ' C ' ' CD1' ' A' ' 127' ' ' PHE . 4.3 t80 -73.76 -51.37 16.7 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 110.97 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . 0.407 ' HA ' ' CG ' ' A' ' 131' ' ' MET . 5.3 mt-10 -61.78 -28.67 69.62 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.468 1.105 . . . . 0.0 110.306 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -67.11 -20.25 65.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.537 1.148 . . . . 0.0 109.283 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 130' ' ' ALA . . . . . 0.404 ' O ' ' N ' ' A' ' 133' ' ' GLU . . . -94.4 -59.88 1.85 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 131' ' ' MET . . . . . 0.407 ' CG ' ' HA ' ' A' ' 128' ' ' GLU . 4.1 ppp? -48.77 -25.11 1.67 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 110.989 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 6.4 mm-40 -81.41 -33.36 32.26 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.486 1.116 . . . . 0.0 110.324 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 133' ' ' GLU . . . . . 0.404 ' N ' ' O ' ' A' ' 130' ' ' ALA . 0.1 OUTLIER -82.06 -22.17 36.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 110.299 -180.0 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -50.87 -52.11 44.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.292 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 2.5 mpt_? -83.68 53.69 2.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 110.293 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -155.91 100.72 2.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.474 1.108 . . . . 0.0 109.302 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -39.7 -64.11 1.1 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.483 1.114 . . . . 0.0 111.029 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 15.0 m-20 -41.54 108.07 0.09 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.514 0.773 . . . . 0.0 109.291 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 4.2 t -162.39 172.62 15.31 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.132 . . . . 0.0 110.024 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -164.44 126.25 2.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 109.603 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -114.98 163.04 16.15 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.577 1.173 . . . . 0.0 110.259 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 3.6 t70 179.66 168.13 1.16 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.462 1.101 . . . . 0.0 109.281 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 16.3 m-20 66.03 178.89 0.21 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.548 1.155 . . . . 0.0 109.315 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 35.9 mt-10 54.46 65.49 1.49 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 110.297 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 23.2 t -151.26 152.84 33.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.114 . . . . 0.0 110.03 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -177.78 158.16 23.06 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.506 1.129 . . . . 0.0 111.041 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 144.48 30.58 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.47 1.774 . . . . 0.0 110.996 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 93.7 p -164.81 120.89 1.46 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 110.013 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 9.6 t -148.98 -58.69 0.22 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 110.03 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.015 0 O-C-N 124.52 1.138 . . . . 0.0 111.033 179.993 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.019 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.8 t -179.02 92.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 0.781 . . . . 0.0 109.984 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 23.4 p -88.53 134.26 33.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.44 1.088 . . . . 0.0 109.993 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -164.72 -141.24 3.07 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.523 1.14 . . . . 0.0 111.0 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 4.4 m -138.85 71.32 1.38 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.542 0.789 . . . . 0.0 109.999 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 5.8 t 60.52 101.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 110.026 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 162.53 133.1 1.42 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.461 1.1 . . . . 0.0 110.982 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -175.72 127.6 0.24 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 0.781 . . . . 0.0 109.291 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -165.21 99.83 0.73 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.47 1.107 . . . . 0.0 109.342 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 47.6 m -115.32 115.47 26.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 110.0 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -137.0 170.73 15.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.551 1.157 . . . . 0.0 109.304 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -130.95 -118.64 2.02 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.554 1.159 . . . . 0.0 110.97 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 29.2 t 63.08 135.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.453 0.737 . . . . 0.0 109.969 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.404 ' O ' ' O ' ' A' ' 15' ' ' LYS . 19.5 pt20 -169.63 171.59 7.41 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.462 1.101 . . . . 0.0 110.318 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.404 ' O ' ' O ' ' A' ' 14' ' ' GLN . 0.0 OUTLIER 56.84 107.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.124 . . . . 0.0 109.316 179.989 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 143.85 -92.55 0.17 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.47 1.106 . . . . 0.0 111.007 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 43.87 80.14 0.05 OUTLIER Glycine 0 CA--C 1.53 1.026 0 N-CA-C 111.011 -0.835 . . . . 0.0 111.011 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.734 HG22 ' H ' ' A' ' 19' ' ' THR . 3.0 mt -119.24 179.78 1.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.548 0.793 . . . . 0.0 109.309 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . 0.83 ' HA ' HD23 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 170.02 169.55 0.06 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 110.399 179.991 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.506 ' HE3' ' CE2' ' A' ' 115' ' ' TRP . 34.2 tttp -176.34 158.48 1.87 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 109.341 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . 0.417 ' N ' ' HG2' ' A' ' 20' ' ' LYS . 16.7 p-80 -152.49 154.13 34.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.129 . . . . 0.0 109.642 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 156.77 172.88 24.55 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.483 1.114 . . . . 0.0 111.02 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' TRP . . . . . 0.504 ' CE3' ' HG2' ' A' ' 42' ' ' ARG . 79.8 m95 -84.67 141.64 30.47 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.034 -1.099 . . . . 0.0 108.034 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.603 HD11 ' CD1' ' A' ' 115' ' ' TRP . 5.4 mt -138.37 -176.86 4.6 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 109.346 179.95 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . 14.8 m-85 -133.38 93.69 3.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.46 1.1 . . . . 0.0 110.993 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 28.1 ttpt -75.25 155.39 36.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.44 1.088 . . . . 0.0 109.343 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -139.23 -119.9 1.73 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.531 1.144 . . . . 0.0 111.024 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 13.8 p-10 -175.09 -39.21 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.495 0.762 . . . . 0.0 109.314 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.592 ' HE3' HD11 ' A' ' 103' ' ' LEU . 0.4 OUTLIER 66.96 123.35 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 110.978 179.985 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . 0.638 ' HB2' HG22 ' A' ' 35' ' ' VAL . 1.3 m120 -143.31 -178.07 5.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.466 1.104 . . . . 0.0 109.286 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -52.59 -84.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.438 1.086 . . . . 0.0 110.0 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.617 ' HB3' HG12 ' A' ' 35' ' ' VAL . . . -50.07 175.33 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.139 . . . . 0.0 109.293 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.407 ' CG2' ' N ' ' A' ' 34' ' ' SER . 0.4 OUTLIER -88.59 -47.53 15.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 0.0 109.291 -179.982 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . 0.407 ' N ' ' CG2' ' A' ' 33' ' ' ILE . 12.3 t -58.18 -19.21 31.43 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.467 1.105 . . . . 0.0 109.979 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.638 HG22 ' HB2' ' A' ' 30' ' ' ASN . 12.8 p -95.44 -17.29 7.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.319 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.69 ' CG2' ' CG1' ' A' ' 87' ' ' VAL . 0.4 OUTLIER -75.95 -54.5 6.78 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.509 1.131 . . . . 0.0 110.386 -179.98 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 0.789 ' HG2' HG12 ' A' ' 87' ' ' VAL . 6.5 mtt -64.9 -37.76 88.73 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.486 1.116 . . . . 0.0 110.987 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' ARG . . . . . 0.414 ' C ' ' O ' ' A' ' 37' ' ' MET . 9.0 mmm180 37.57 39.94 0.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 0.0 110.294 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 2.7 m 57.7 76.19 0.34 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 109.968 179.937 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.68 ' HZ ' HD22 ' A' ' 103' ' ' LEU . 1.1 m-30 -45.88 109.92 0.22 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 0.0 111.049 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -94.82 131.66 40.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.276 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.504 ' HG2' ' CE3' ' A' ' 23' ' ' TRP . 0.4 OUTLIER -77.65 138.69 39.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.118 . . . . 0.0 110.261 -179.96 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -148.54 166.03 29.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 0.0 110.265 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' PHE . . . . . 0.569 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 46.6 t80 -100.34 107.1 18.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.122 . . . . 0.0 111.009 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' PHE . . . . . . . . . . . . . 22.9 m-85 -92.13 122.13 34.33 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.111 . . . . 0.0 110.966 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.4 ' O ' ' OD1' ' A' ' 58' ' ' ASN . 2.0 t-160 -120.22 135.13 55.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.634 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . 0.83 HD23 ' HA ' ' A' ' 19' ' ' THR . 57.6 tp -96.48 129.55 43.83 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 0.0 109.305 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' ILE . . . . . 0.532 HG21 ' ND2' ' A' ' 58' ' ' ASN . 0.1 OUTLIER -134.77 145.03 33.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.495 1.122 . . . . 0.0 109.267 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . 0.577 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 52.2 tt0 -91.82 132.89 36.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 0.0 110.318 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.549 ' O ' ' C ' ' A' ' 51' ' ' GLY . 1.4 mm? -54.78 -169.53 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.555 1.16 . . . . 0.0 109.328 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . 0.549 ' C ' ' O ' ' A' ' 50' ' ' LEU . . . -24.47 -55.82 0.05 OUTLIER Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.524 1.14 . . . . 0.0 110.995 -179.934 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 9.6 t0 174.53 63.6 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 0.769 . . . . 0.0 109.311 179.936 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -176.44 -93.07 0.09 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.519 1.137 . . . . 0.0 110.97 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . 0.449 ' CB ' HD23 ' A' ' 50' ' ' LEU . 22.6 m -61.82 163.24 7.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 0.764 . . . . 0.0 109.996 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' TYR . . . . . 0.599 ' CD2' HG12 ' A' ' 122' ' ' ILE . 2.1 m-85 -115.28 172.44 7.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 111.003 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . 0.525 ' ND2' HD11 ' A' ' 50' ' ' LEU . 11.8 m-20 -161.13 128.54 4.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 109.3 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.443 HD23 HD13 ' A' ' 73' ' ' ILE . 20.9 tp -92.72 118.59 31.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 109.281 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . 0.532 ' ND2' HG21 ' A' ' 48' ' ' ILE . 33.1 p30 -113.44 156.17 23.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.519 1.137 . . . . 0.0 109.328 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 59' ' ' PHE . . . . . 0.552 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 30.0 p90 -134.55 128.58 33.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 111.012 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 60' ' ' TYR . . . . . 0.781 ' CD1' HG22 ' A' ' 65' ' ' ILE . 74.2 m-85 -108.47 159.97 16.26 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.559 1.162 . . . . 0.0 110.98 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . 0.408 ' CG ' ' OD2' ' A' ' 62' ' ' ASP . 0.1 OUTLIER -57.6 -25.74 60.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 109.295 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 62' ' ' ASP . . . . . 0.408 ' OD2' ' CG ' ' A' ' 61' ' ' LYS . 1.4 m-20 -151.2 -175.39 5.14 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.102 . . . . 0.0 109.299 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 63' ' ' GLU . . . . . 0.569 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 36.1 mt-10 -65.77 -28.95 69.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 110.312 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 47.0 mttt -65.75 99.24 0.45 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.158 . . . . 0.0 109.304 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.781 HG22 ' CD1' ' A' ' 60' ' ' TYR . 0.4 OUTLIER -97.21 -142.55 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 0.0 109.282 179.985 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 3.3 t 78.33 -54.41 0.49 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 109.979 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 18.7 mmtt -66.0 -169.04 0.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 109.334 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 31.2 mt-10 -71.9 122.7 87.99 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 110.277 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 164.55 33.2 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.517 1.799 . . . . 0.0 111.018 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . 0.528 ' HB2' ' CE2' ' A' ' 59' ' ' PHE . 0.1 OUTLIER -74.21 -29.67 61.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.468 1.105 . . . . 0.0 109.309 179.966 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.552 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -178.9 167.82 38.33 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.485 1.116 . . . . 0.0 110.962 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -140.39 128.55 22.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.56 0.8 . . . . 0.0 110.014 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.692 HG22 HD12 ' A' ' 75' ' ' LEU . 4.5 mt -81.0 131.76 33.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.328 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 13.9 m-85 -85.81 78.4 9.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 0.0 111.057 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 75' ' ' LEU . . . . . 0.72 HD23 HG21 ' A' ' 122' ' ' ILE . 0.4 OUTLIER -50.78 -22.97 2.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 0.0 109.352 -179.982 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 10.8 t0 -63.05 -21.09 65.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.28 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 66.3 m -110.75 -27.38 8.91 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 109.994 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . 0.761 ' SG ' HD21 ' A' ' 123' ' ' LEU . 46.2 t -45.61 121.47 3.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 108.301 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 6.7 mtp -80.08 -43.72 21.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 110.956 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . 0.455 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 172.52 170.01 35.82 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.512 1.133 . . . . 0.0 110.98 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.808 HG22 HD12 ' A' ' 94' ' ' LEU . 60.9 t -102.07 127.01 56.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.492 0.76 . . . . 0.0 109.252 -179.93 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 0.507 ' CG2' ' HB3' ' A' ' 93' ' ' GLU . 18.8 m -99.51 174.92 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 3.2 mt-30 -117.99 122.03 42.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 110.281 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 84' ' ' ASN . . . . . 0.507 HD22 HG22 ' A' ' 87' ' ' VAL . 41.8 t30 -111.38 -60.82 1.79 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.483 1.115 . . . . 0.0 109.305 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 27.4 t-20 43.76 29.12 0.27 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.145 . . . . 0.0 109.312 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 40.7 mmtt -100.02 -50.91 3.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 109.271 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . 0.793 HG23 ' H ' ' A' ' 88' ' ' ARG . 1.2 m -62.07 -86.26 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 88' ' ' ARG . . . . . 0.793 ' H ' HG23 ' A' ' 87' ' ' VAL . 0.1 OUTLIER -108.64 145.94 34.16 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 0.0 110.332 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . 0.427 ' HB3' ' CE2' ' A' ' 90' ' ' PHE . 16.4 mmt85 -42.89 117.47 1.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.139 . . . . 0.0 110.275 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 90' ' ' PHE . . . . . 0.446 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 10.4 m-85 69.89 77.6 0.2 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 110.982 179.939 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -134.23 129.85 36.3 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 109.345 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . 0.571 ' CZ ' ' HB3' ' A' ' 104' ' ' LEU . 1.4 p90 -124.74 146.98 48.91 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.56 1.162 . . . . 0.0 111.0 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 93' ' ' GLU . . . . . 0.507 ' HB3' ' CG2' ' A' ' 82' ' ' VAL . 3.3 tt0 -103.37 143.14 33.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.552 1.157 . . . . 0.0 110.289 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.966 HD21 HD22 ' A' ' 104' ' ' LEU . 1.7 mm? -100.88 110.03 22.04 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 0.0 109.312 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 14.0 mmtt -81.64 120.09 24.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.12 . . . . 0.0 109.326 179.956 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 96' ' ' MET . . . . . 0.417 ' HE1' ' HB2' ' A' ' 78' ' ' CYS . 59.5 mmm -107.72 170.52 7.93 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 110.998 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -102.49 -12.93 17.45 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.118 . . . . 0.0 110.315 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -90.96 34.23 0.92 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 0.0 109.323 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 99' ' ' LYS . . . . . 0.461 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.1 OUTLIER 50.96 85.05 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 109.319 179.991 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 100' ' ' SER . . . . . 0.461 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 3.8 p 162.93 159.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 110.048 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . 0.429 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.5 OUTLIER -158.98 140.22 13.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.132 . . . . 0.0 109.997 -179.95 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . 0.661 ' HB2' HD23 ' A' ' 94' ' ' LEU . 69.7 m-85 -97.6 152.56 18.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 110.965 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 103' ' ' LEU . . . . . 0.68 HD22 ' HZ ' ' A' ' 40' ' ' PHE . 0.4 OUTLIER -106.54 99.51 9.08 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.12 . . . . 0.0 109.273 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . 0.966 HD22 HD21 ' A' ' 94' ' ' LEU . 4.7 mp -97.04 155.81 16.63 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.515 1.134 . . . . 0.0 109.244 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -163.56 131.21 3.52 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.457 1.098 . . . . 0.0 109.265 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 106' ' ' ALA . . . . . 0.82 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -102.52 176.36 5.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.51 1.131 . . . . 0.0 109.276 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 36.9 m-20 -85.71 -32.59 21.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.284 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 75.4 m -125.78 156.4 39.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.978 -179.944 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 109' ' ' GLU . . . . . 0.449 ' O ' ' N ' ' A' ' 113' ' ' GLU . 4.6 tt0 -50.54 -47.96 57.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 110.29 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.724 HG13 ' H ' ' A' ' 111' ' ' GLU . 2.3 p -52.46 -64.51 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.46 1.1 . . . . 0.0 109.281 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . 0.82 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 2.9 mt-10 -49.58 -24.39 2.13 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.427 1.079 . . . . 0.0 110.302 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 112' ' ' MET . . . . . 0.446 ' SD ' ' HA ' ' A' ' 90' ' ' PHE . 3.5 ttp -86.52 -33.09 20.4 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.473 1.108 . . . . 0.0 110.986 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 113' ' ' GLU . . . . . 0.449 ' N ' ' O ' ' A' ' 109' ' ' GLU . 5.1 pt-20 -82.54 -38.12 24.21 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.129 . . . . 0.0 110.314 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -47.49 -59.69 3.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 110.252 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 115' ' ' TRP . . . . . 0.603 ' CD1' HD11 ' A' ' 24' ' ' LEU . 88.9 m95 -58.3 -52.86 63.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.135 . . . . 0.0 108.01 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 116' ' ' ILE . . . . . 0.43 HD11 ' HB3' ' A' ' 92' ' ' PHE . 10.8 mt -44.07 -27.4 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.129 . . . . 0.0 109.324 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 117' ' ' THR . . . . . 0.429 ' O ' ' HB2' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -90.2 -51.52 5.4 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.11 . . . . 0.0 110.363 179.982 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 118' ' ' ILE . . . . . 0.773 HG22 HD12 ' A' ' 119' ' ' LEU . 1.0 OUTLIER -54.85 -53.53 32.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 0.0 109.324 -179.977 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.773 HD12 HG22 ' A' ' 118' ' ' ILE . 7.4 mp -56.46 -57.33 12.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.4 1.063 . . . . 0.0 109.295 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 120' ' ' ASN . . . . . 0.455 ' O ' ' N ' ' A' ' 124' ' ' GLN . 20.7 m-20 -50.52 -47.83 57.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.265 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . 0.436 ' O ' ' N ' ' A' ' 125' ' ' LEU . 7.2 tptt -46.78 -69.8 0.12 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 0.0 109.309 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . 0.72 HG21 HD23 ' A' ' 75' ' ' LEU . 4.0 mp -49.86 -38.86 14.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 109.322 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 123' ' ' LEU . . . . . 0.761 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -63.67 -30.53 71.62 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.537 1.148 . . . . 0.0 109.304 -179.967 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 124' ' ' GLN . . . . . 0.455 ' N ' ' O ' ' A' ' 120' ' ' ASN . 2.2 mm-40 -89.59 -29.46 18.85 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 110.316 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 125' ' ' LEU . . . . . 0.514 HD23 ' N ' ' A' ' 125' ' ' LEU . 4.5 mt -79.59 -27.66 41.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 109.301 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 1.7 m-20 -66.4 -30.34 70.7 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.315 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.2 t80 -69.53 -38.57 77.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 111.013 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 3.9 mt-10 -80.53 -25.68 38.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.251 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -71.14 -34.8 71.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 109.328 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -61.23 -48.1 83.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 109.295 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 14.5 mmt -70.1 -19.93 63.22 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.14 . . . . 0.0 110.978 -179.96 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 14.9 mt-30 -80.62 -37.34 31.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.113 . . . . 0.0 110.285 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 133' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -79.41 -30.27 42.31 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 0.0 110.338 179.952 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 1.8 tttt -50.5 -50.15 53.59 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 109.293 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 1.1 mmt180 -100.58 52.37 0.87 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 110.286 -179.96 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 63.0 t30 -157.77 -57.99 0.08 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.142 . . . . 0.0 109.291 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -166.18 53.95 0.25 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.512 1.132 . . . . 0.0 111.002 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 6.5 t70 -175.23 172.05 2.82 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.529 0.782 . . . . 0.0 109.284 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -151.75 119.27 6.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 110.017 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -173.32 116.7 0.27 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.582 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -171.37 153.84 3.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.144 . . . . 0.0 110.3 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER 171.6 -45.77 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 109.26 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 22.6 m-20 56.61 173.62 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.306 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 144' ' ' GLU . . . . . 0.46 ' O ' ' CB ' ' A' ' 145' ' ' SER . 6.5 tt0 -97.46 -99.07 0.2 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.451 1.095 . . . . 0.0 110.29 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 145' ' ' SER . . . . . 0.46 ' CB ' ' O ' ' A' ' 144' ' ' GLU . 0.6 OUTLIER 162.11 -70.39 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.495 1.122 . . . . 0.0 110.032 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . 95.54 80.19 1.5 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.462 1.101 . . . . 0.0 110.977 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -171.13 0.9 Allowed 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.561 1.821 . . . . 0.0 110.997 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 57.83 163.6 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 110.017 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 169.49 79.58 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 110.016 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.942 0 O-C-N 124.475 1.109 . . . . 0.0 111.022 179.996 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.981 0 N-CA-C 110.976 -0.85 . . . . 0.0 110.976 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.7 t -172.43 158.32 4.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 0.773 . . . . 0.0 109.987 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 76.88 149.22 0.1 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.13 . . . . 0.0 109.98 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 162.25 158.72 9.75 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.477 1.11 . . . . 0.0 111.034 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.4 t -176.48 174.99 1.83 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 0.779 . . . . 0.0 110.012 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 24.0 p -172.26 168.54 5.61 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 110.027 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 173.41 -174.14 45.95 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.552 1.158 . . . . 0.0 110.999 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -169.7 158.95 7.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.558 0.799 . . . . 0.0 109.329 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -153.21 167.11 30.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.551 1.157 . . . . 0.0 109.299 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 30.6 t -87.55 51.24 2.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 0.0 110.039 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 30.1 mt -105.09 159.57 15.74 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.448 1.093 . . . . 0.0 109.315 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -171.72 -107.92 0.21 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.548 1.155 . . . . 0.0 110.987 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 76.95 -170.68 0.08 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 0.778 . . . . 0.0 110.026 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 8.2 pm0 -178.11 152.01 0.69 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 0.0 110.277 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 46.12 -170.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.267 179.958 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 116.01 115.29 2.91 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.504 1.128 . . . . 0.0 111.022 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -134.16 141.4 12.72 Favored Glycine 0 CA--C 1.53 1.03 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.734 HG22 ' H ' ' A' ' 19' ' ' THR . 2.9 mt -117.96 -179.86 1.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.491 0.76 . . . . 0.0 109.269 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . 0.734 ' H ' HG22 ' A' ' 18' ' ' ILE . 0.0 OUTLIER 169.5 171.96 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 110.391 179.985 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.486 ' NZ ' ' CE2' ' A' ' 115' ' ' TRP . 15.6 tttm 166.48 158.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . 0.412 ' N ' ' CG ' ' A' ' 20' ' ' LYS . 17.8 p-80 -141.29 169.2 18.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.601 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 146.68 163.91 10.72 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.487 1.117 . . . . 0.0 111.001 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 63.8 m95 -84.86 133.39 34.31 Favored 'General case' 0 C--N 1.324 -0.506 0 N-CA-C 107.964 -1.124 . . . . 0.0 107.964 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.572 HD22 ' CD1' ' A' ' 115' ' ' TRP . 7.5 tp -136.46 162.37 33.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.134 . . . . 0.0 109.262 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . 0.5 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 7.0 m-85 -112.33 121.11 43.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 110.989 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.421 ' HG3' ' CD2' ' A' ' 104' ' ' LEU . 0.5 OUTLIER -114.63 131.34 56.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.098 . . . . 0.0 109.32 179.978 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -150.69 -147.82 4.64 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.544 1.153 . . . . 0.0 110.997 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 47.2 t30 -140.75 146.41 37.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 0.787 . . . . 0.0 109.276 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.456 ' CE ' ' HB2' ' A' ' 86' ' ' LYS . 0.0 OUTLIER -84.32 147.59 27.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 110.985 -179.991 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -170.85 155.29 4.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 109.28 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 2.2 t -48.97 -59.63 3.45 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.55 1.156 . . . . 0.0 110.032 179.95 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.446 ' HB3' ' CG2' ' A' ' 35' ' ' VAL . . . -76.28 147.13 38.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.325 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.494 ' CD1' ' HA ' ' A' ' 87' ' ' VAL . 1.7 tp -74.45 -51.78 21.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 109.251 -179.935 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . 0.47 ' N ' HG23 ' A' ' 33' ' ' ILE . 20.0 m -54.88 -21.32 11.1 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 110.008 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.456 ' HA ' ' CD ' ' A' ' 38' ' ' ARG . 38.0 t -94.2 -16.25 7.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.156 . . . . 0.0 109.285 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.881 HG21 HG22 ' A' ' 87' ' ' VAL . 0.5 OUTLIER -85.26 -44.78 12.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 110.381 -179.963 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 0.5 ' O ' ' C ' ' A' ' 38' ' ' ARG . 4.6 mtm -78.56 3.72 15.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.149 . . . . 0.0 110.977 -179.943 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' ARG . . . . . 0.5 ' C ' ' O ' ' A' ' 37' ' ' MET . 0.0 OUTLIER -29.94 -41.9 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.137 . . . . 0.0 110.353 179.979 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . 0.476 ' N ' ' O ' ' A' ' 37' ' ' MET . 0.6 OUTLIER -138.2 55.43 1.76 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 109.992 179.979 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.612 ' CZ ' HG11 ' A' ' 87' ' ' VAL . 0.2 OUTLIER -97.47 79.47 2.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 0.0 110.991 -179.998 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 14.0 mmtt -112.5 138.85 48.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 109.295 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.5 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 23.7 ttp180 -78.53 115.31 18.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 110.259 -179.943 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . 0.459 ' N ' ' O ' ' A' ' 24' ' ' LEU . 0.0 OUTLIER -115.17 166.3 11.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 0.0 110.354 179.968 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' PHE . . . . . 0.523 ' CE1' ' HG2' ' A' ' 63' ' ' GLU . 31.1 t80 -88.73 95.09 10.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 110.977 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' PHE . . . . . 1.097 ' CD2' HD11 ' A' ' 57' ' ' LEU . 4.2 m-85 -73.84 100.0 3.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 110.986 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.448 ' CE1' HD12 ' A' ' 65' ' ' ILE . 1.7 t-160 -111.57 113.61 26.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.467 1.104 . . . . 0.0 109.59 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . 0.581 HD23 ' HA ' ' A' ' 19' ' ' THR . 50.2 tp -80.77 132.57 35.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 109.292 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' ILE . . . . . 0.439 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.2 OUTLIER -137.24 147.88 26.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.572 1.17 . . . . 0.0 109.254 -179.991 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . 0.526 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 41.4 tt0 -88.24 133.36 34.06 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.113 . . . . 0.0 110.265 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.597 HD23 ' C ' ' A' ' 54' ' ' SER . 1.3 mm? -54.53 -171.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.332 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . 0.504 ' C ' ' O ' ' A' ' 50' ' ' LEU . . . -28.82 -50.36 0.1 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.543 1.152 . . . . 0.0 111.03 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 15.7 m-20 173.27 73.12 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.473 0.749 . . . . 0.0 109.305 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 164.93 -85.82 0.1 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.505 1.128 . . . . 0.0 111.018 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . 0.597 ' C ' HD23 ' A' ' 50' ' ' LEU . 73.8 m -62.58 162.27 10.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 0.78 . . . . 0.0 110.005 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' TYR . . . . . 0.554 ' CD2' HG12 ' A' ' 122' ' ' ILE . 2.0 m-85 -118.68 171.39 8.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.093 . . . . 0.0 111.003 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . 0.527 ' ND2' HD11 ' A' ' 50' ' ' LEU . 21.2 m-20 -165.54 124.79 1.71 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.299 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 1.097 HD11 ' CD2' ' A' ' 45' ' ' PHE . 1.5 tm? -91.34 101.91 14.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.108 . . . . 0.0 109.318 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 1.9 m-20 -100.28 135.67 41.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.566 1.166 . . . . 0.0 109.312 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 59' ' ' PHE . . . . . 0.555 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 13.7 p90 -106.05 128.3 53.76 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.096 . . . . 0.0 110.993 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 60' ' ' TYR . . . . . . . . . . . . . 58.8 m-85 -105.85 139.55 40.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 111.006 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -45.96 -31.28 2.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.293 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -142.52 172.11 13.14 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 63' ' ' GLU . . . . . 0.79 ' O ' HG23 ' A' ' 65' ' ' ILE . 6.8 mt-10 -53.76 -61.25 2.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 110.274 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.421 ' C ' ' O ' ' A' ' 63' ' ' GLU . 42.8 mttt -39.08 102.85 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.284 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.79 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.5 OUTLIER -95.65 -143.35 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.541 1.151 . . . . 0.0 109.277 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . 0.41 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.5 t 78.63 -54.46 0.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 109.991 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 39.9 mttt -60.66 -172.95 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.268 -179.958 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 11.6 mt-10 -72.89 128.24 88.36 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 110.317 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 164.0 34.06 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.512 1.796 . . . . 0.0 110.973 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . 0.403 ' HB2' ' CE1' ' A' ' 59' ' ' PHE . 1.7 mmtt -81.28 -20.34 41.09 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.555 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . 175.36 160.67 23.54 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.529 1.143 . . . . 0.0 110.969 -179.96 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.9 p -133.3 141.44 47.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 0.739 . . . . 0.0 110.034 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.902 HG22 HD23 ' A' ' 75' ' ' LEU . 23.3 mt -96.96 114.17 33.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 109.304 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 13.0 m-85 -72.62 75.05 1.09 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.552 1.158 . . . . 0.0 110.988 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 75' ' ' LEU . . . . . 0.902 HD23 HG22 ' A' ' 73' ' ' ILE . 7.2 mt -48.2 -26.48 1.95 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.546 1.154 . . . . 0.0 109.253 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 11.5 t0 -59.75 -34.39 72.91 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.567 1.167 . . . . 0.0 109.304 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . 0.413 ' O ' ' C ' ' A' ' 78' ' ' CYS . 4.6 m -92.12 -35.74 13.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 0.0 110.027 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . 0.594 ' HB3' HD11 ' A' ' 123' ' ' LEU . 8.3 t -40.79 133.3 2.1 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 0.0 108.284 179.949 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 2.1 mtt -87.6 -41.6 13.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.441 1.088 . . . . 0.0 111.032 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 172.42 168.09 33.34 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.557 1.161 . . . . 0.0 111.003 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.86 HG22 ' CD1' ' A' ' 94' ' ' LEU . 5.8 t -102.19 128.5 54.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.479 0.752 . . . . 0.0 109.259 -179.942 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 0.483 HG22 ' O ' ' A' ' 93' ' ' GLU . 34.8 m -106.48 165.22 4.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.135 . . . . 0.0 109.266 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 57.9 mt-30 -99.83 143.63 29.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 110.33 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 84' ' ' ASN . . . . . 0.509 HD22 HD11 ' A' ' 103' ' ' LEU . 10.8 t30 -146.46 131.76 18.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.11 . . . . 0.0 109.287 -179.95 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 2.6 t30 -129.38 26.14 5.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.109 . . . . 0.0 109.259 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 86' ' ' LYS . . . . . 0.456 ' HB2' ' CE ' ' A' ' 29' ' ' MET . 0.3 OUTLIER -87.61 -73.74 0.47 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.11 . . . . 0.0 109.319 179.96 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . 1.015 HG21 HD21 ' A' ' 103' ' ' LEU . 66.4 t -40.21 -80.36 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -136.34 179.18 6.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 110.314 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 8.1 mtt-85 -67.08 137.88 56.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 110.255 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 90' ' ' PHE . . . . . 0.544 ' CE1' ' HB3' ' A' ' 109' ' ' GLU . 24.1 m-85 58.74 81.61 0.16 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 111.003 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -141.13 140.1 34.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.3 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . 0.634 ' HB3' HD11 ' A' ' 116' ' ' ILE . 0.6 OUTLIER -139.72 142.52 36.85 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.134 . . . . 0.0 111.015 179.974 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 93' ' ' GLU . . . . . 0.53 ' C ' HD22 ' A' ' 94' ' ' LEU . 5.2 tt0 -102.82 147.49 26.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 110.275 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.86 ' CD1' HG22 ' A' ' 81' ' ' VAL . 1.4 mm? -104.63 102.49 12.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 109.308 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 11.6 mmtt -70.46 99.47 1.61 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 109.281 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 96' ' ' MET . . . . . 0.43 ' HE2' ' N ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -87.19 165.69 15.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 111.045 179.926 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -100.46 -13.2 18.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 0.0 110.262 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 3.1 t0 -86.93 45.39 1.26 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.279 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 99' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 43.61 77.34 0.07 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.448 1.093 . . . . 0.0 109.287 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 100' ' ' SER . . . . . 0.4 ' O ' ' HB2' ' A' ' 96' ' ' MET . 2.3 m 170.04 175.31 0.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.976 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . 0.425 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.5 OUTLIER -164.97 134.46 3.6 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 0.0 109.999 -179.993 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . 0.402 ' CE2' HG12 ' A' ' 73' ' ' ILE . 23.3 m-85 -97.27 128.77 44.42 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 110.986 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 103' ' ' LEU . . . . . 1.015 HD21 HG21 ' A' ' 87' ' ' VAL . 23.4 tp -95.44 101.05 12.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.303 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . 0.571 ' HG ' HD23 ' A' ' 94' ' ' LEU . 32.6 mt -91.76 157.19 17.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -163.2 123.06 2.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.105 . . . . 0.0 109.311 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 106' ' ' ALA . . . . . 0.788 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -100.95 179.72 4.3 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.509 1.13 . . . . 0.0 109.323 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -88.43 -37.8 15.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 109.259 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 53.5 m -120.02 153.55 35.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.554 1.159 . . . . 0.0 110.0 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 109' ' ' GLU . . . . . 0.544 ' HB3' ' CE1' ' A' ' 90' ' ' PHE . 14.3 pt-20 -48.15 -46.66 34.75 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 0.0 110.34 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.771 HG13 ' H ' ' A' ' 111' ' ' GLU . 2.4 p -52.83 -66.46 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 109.292 179.962 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . 0.788 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 3.3 mt-10 -47.56 -23.58 0.68 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.153 . . . . 0.0 110.319 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 112' ' ' MET . . . . . 0.45 ' SD ' ' HA ' ' A' ' 90' ' ' PHE . 0.4 OUTLIER -88.9 -32.62 17.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 110.997 179.98 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 113' ' ' GLU . . . . . 0.47 ' N ' ' O ' ' A' ' 109' ' ' GLU . 7.0 pt-20 -81.09 -44.13 18.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 110.297 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 114' ' ' GLU . . . . . 0.461 ' N ' ' CG ' ' A' ' 113' ' ' GLU . 2.6 mt-10 -44.98 -64.34 0.73 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.561 1.163 . . . . 0.0 110.339 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 115' ' ' TRP . . . . . 0.572 ' CD1' HD22 ' A' ' 24' ' ' LEU . 63.9 m95 -51.89 -55.39 20.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 107.988 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 116' ' ' ILE . . . . . 0.634 HD11 ' HB3' ' A' ' 92' ' ' PHE . 21.5 mt -44.59 -27.49 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 0.0 109.242 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 117' ' ' THR . . . . . 0.417 ' O ' ' HB2' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -90.29 -43.98 10.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.11 . . . . 0.0 110.397 -179.981 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 118' ' ' ILE . . . . . 0.645 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -59.18 -62.41 1.04 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.506 1.129 . . . . 0.0 109.33 179.991 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.645 ' N ' HG22 ' A' ' 118' ' ' ILE . 77.8 mt -51.58 -52.95 43.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.452 1.095 . . . . 0.0 109.305 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 120' ' ' ASN . . . . . 0.455 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 20.8 m-20 -51.25 -50.92 58.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 109.332 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . 0.465 ' HB3' ' CD1' ' A' ' 18' ' ' ILE . 6.1 mptt -45.89 -64.55 0.71 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . 0.584 HG21 HD12 ' A' ' 75' ' ' LEU . 4.2 mp -55.43 -36.84 42.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.455 1.097 . . . . 0.0 109.25 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 123' ' ' LEU . . . . . 0.594 HD11 ' HB3' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -59.97 -60.1 4.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 109.288 -179.932 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 7.0 mt-30 -62.29 -43.93 97.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.449 1.093 . . . . 0.0 110.295 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 125' ' ' LEU . . . . . 0.45 HD22 HD11 ' A' ' 18' ' ' ILE . 6.0 mp -62.32 -34.06 75.89 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.536 1.147 . . . . 0.0 109.323 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 126' ' ' ASN . . . . . 0.459 ' ND2' HG22 ' A' ' 122' ' ' ILE . 2.5 m-20 -60.73 -33.2 72.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.535 1.147 . . . . 0.0 109.365 179.949 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -69.11 -39.41 78.96 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.472 1.107 . . . . 0.0 110.965 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 -79.47 -24.77 42.15 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.511 1.132 . . . . 0.0 110.294 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -69.54 -37.4 77.07 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.55 1.156 . . . . 0.0 109.316 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -58.41 -60.47 3.73 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 0.0 109.265 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 15.9 mmt -54.66 -37.63 65.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.439 1.087 . . . . 0.0 110.945 -179.958 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 1.1 mm-40 -69.81 -33.34 72.21 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.498 1.124 . . . . 0.0 110.283 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 133' ' ' GLU . . . . . 0.458 ' O ' ' N ' ' A' ' 135' ' ' ARG . 0.5 OUTLIER -77.78 -53.73 7.17 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 110.291 -179.978 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 68.68 -59.99 0.45 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.529 1.143 . . . . 0.0 109.354 -179.952 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 135' ' ' ARG . . . . . 0.458 ' N ' ' O ' ' A' ' 133' ' ' GLU . 0.6 OUTLIER -98.17 56.49 1.2 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 110.317 179.984 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 2.5 t-20 -165.65 -45.25 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.559 1.162 . . . . 0.0 109.271 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -119.78 -126.86 3.49 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.483 1.114 . . . . 0.0 111.007 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -42.36 162.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 0.768 . . . . 0.0 109.27 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 8.7 t -120.28 87.41 2.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.521 1.138 . . . . 0.0 109.988 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 2.3 m80 -128.38 -174.73 3.31 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 109.588 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -115.84 79.31 1.28 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.472 1.107 . . . . 0.0 110.299 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -160.04 123.81 3.65 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.325 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 4.8 p-10 178.52 150.62 0.26 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 109.297 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -168.58 101.01 0.41 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 0.0 110.32 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 2.7 m 77.55 -160.94 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 110.022 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . 43.57 -144.89 1.49 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.497 1.123 . . . . 0.0 111.011 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 120.89 6.24 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.474 1.776 . . . . 0.0 110.988 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 54.7 p -167.79 134.8 2.19 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 110.01 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 13.5 t 58.25 82.28 0.14 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 1.146 . . . . 0.0 110.038 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.974 0 O-C-N 124.454 1.096 . . . . 0.0 110.994 -179.981 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.032 0 N-CA-C 111.014 -0.835 . . . . 0.0 111.014 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 7.1 t 68.64 128.69 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 0.781 . . . . 0.0 110.029 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER 172.11 157.5 0.09 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.533 1.146 . . . . 0.0 109.977 179.953 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 107.65 111.61 3.55 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.443 1.089 . . . . 0.0 111.009 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 19.2 t -174.18 84.46 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.463 0.743 . . . . 0.0 110.019 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 34.2 t -178.06 107.37 0.05 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 110.051 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -157.57 77.57 0.19 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.525 1.141 . . . . 0.0 110.98 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.409 ' O ' ' HB2' ' A' ' 9' ' ' ALA . . . -174.84 108.51 0.11 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 0.779 . . . . 0.0 109.31 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.409 ' HB2' ' O ' ' A' ' 8' ' ' ALA . . . 179.96 169.34 1.23 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.111 . . . . 0.0 109.296 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 3.2 t 67.69 128.38 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.474 1.109 . . . . 0.0 109.976 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -144.66 155.89 43.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.295 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 158.19 -172.61 35.28 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.544 1.152 . . . . 0.0 110.995 179.94 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 90.6 p -122.71 88.49 2.94 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 0.758 . . . . 0.0 109.989 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 14.9 pt20 -173.29 145.42 1.29 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 110.312 179.949 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.8 mmmt -117.63 86.82 2.59 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 109.332 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 74.5 -70.33 1.66 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.485 1.116 . . . . 0.0 110.979 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 78.1 161.39 17.15 Favored Glycine 0 CA--C 1.53 0.991 0 N-CA-C 111.008 -0.837 . . . . 0.0 111.008 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.717 HG22 ' H ' ' A' ' 19' ' ' THR . 1.2 mt -111.04 -169.03 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.5 0.765 . . . . 0.0 109.273 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . 0.884 ' HA ' HD23 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 167.45 171.29 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.534 1.147 . . . . 0.0 110.368 179.961 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.551 ' HG2' ' CZ2' ' A' ' 115' ' ' TRP . 0.0 OUTLIER -179.55 145.51 0.24 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 109.297 179.964 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . 0.416 ' N ' ' HG3' ' A' ' 20' ' ' LYS . 18.5 p-80 -153.82 128.89 9.62 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 109.578 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . -175.54 162.91 32.47 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.543 1.152 . . . . 0.0 110.985 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' TRP . . . . . 0.411 ' CE3' ' HG2' ' A' ' 42' ' ' ARG . 81.7 m95 -73.48 119.44 17.71 Favored 'General case' 0 C--N 1.325 -0.465 0 N-CA-C 108.048 -1.093 . . . . 0.0 108.048 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.47 ' HB3' ' CD1' ' A' ' 45' ' ' PHE . 3.1 tp -122.55 172.5 8.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.279 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . 0.446 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 55.2 m-85 -122.8 104.17 9.11 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 110.985 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 18.4 ttpp -75.34 156.05 35.91 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . 0.415 ' N ' ' O ' ' A' ' 103' ' ' LEU . . . -125.49 -130.72 3.5 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.484 1.115 . . . . 0.0 111.005 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -168.5 -42.39 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 0.759 . . . . 0.0 109.3 -179.947 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.837 ' CE ' HD13 ' A' ' 103' ' ' LEU . 0.0 OUTLIER 66.18 116.0 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 111.016 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . 0.646 ' HB2' HG22 ' A' ' 35' ' ' VAL . 18.3 m-80 -149.15 173.23 13.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.298 -179.951 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -42.37 -79.03 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.125 . . . . 0.0 109.999 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.561 ' HB3' HG12 ' A' ' 35' ' ' VAL . . . -53.36 171.26 0.08 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.455 1.097 . . . . 0.0 109.305 179.951 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.481 HG23 ' N ' ' A' ' 34' ' ' SER . 1.2 tp -89.22 -53.63 9.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 109.285 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . 0.481 ' N ' HG23 ' A' ' 33' ' ' ILE . 0.4 OUTLIER -48.33 -24.86 1.35 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.527 1.142 . . . . 0.0 109.995 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.646 HG22 ' HB2' ' A' ' 30' ' ' ASN . 7.9 p -87.79 -38.39 11.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.681 ' CG2' HG11 ' A' ' 87' ' ' VAL . 0.5 OUTLIER -52.46 -42.37 64.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.524 1.14 . . . . 0.0 110.378 -179.969 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 0.436 ' HG2' HG22 ' A' ' 36' ' ' THR . 4.2 mtt -78.23 -39.14 41.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 111.008 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' ARG . . . . . 0.475 ' CG ' ' O ' ' A' ' 35' ' ' VAL . 6.0 mmt180 41.38 61.39 1.82 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.305 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . 0.424 ' C ' ' O ' ' A' ' 38' ' ' ARG . 5.4 m 37.56 75.38 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 109.991 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.41 ' C ' ' O ' ' A' ' 39' ' ' SER . 13.1 m-85 -37.13 110.84 0.13 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 110.97 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -94.2 132.97 38.2 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.119 . . . . 0.0 109.323 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.446 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 0.0 OUTLIER -82.94 122.72 28.64 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.107 . . . . 0.0 110.274 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -133.4 164.04 28.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 110.295 179.942 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' PHE . . . . . 0.558 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 58.8 t80 -97.23 101.36 12.9 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.526 1.141 . . . . 0.0 111.019 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' PHE . . . . . 0.47 ' CD1' ' HB3' ' A' ' 24' ' ' LEU . 29.4 m-85 -84.2 111.82 19.71 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.132 . . . . 0.0 111.016 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.48 ' ND1' HD12 ' A' ' 65' ' ' ILE . 3.2 t-160 -109.3 129.24 55.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.139 . . . . 0.0 109.584 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . 0.884 HD23 ' HA ' ' A' ' 19' ' ' THR . 41.4 tp -98.02 134.45 41.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.447 1.092 . . . . 0.0 109.295 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -137.23 143.53 34.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.367 179.949 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . 0.586 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 42.0 tt0 -93.18 111.44 23.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.45 1.094 . . . . 0.0 110.297 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.531 HD22 ' O ' ' A' ' 54' ' ' SER . 0.5 OUTLIER -47.61 166.04 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.272 -179.979 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -83.01 67.08 3.82 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.466 1.104 . . . . 0.0 110.996 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 41.0 t0 -175.38 -42.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 0.763 . . . . 0.0 109.299 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 153.89 -34.65 0.73 Allowed Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.467 1.104 . . . . 0.0 111.026 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . 0.531 ' O ' HD22 ' A' ' 50' ' ' LEU . 6.6 t -64.76 148.86 50.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.451 0.736 . . . . 0.0 110.074 179.945 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' TYR . . . . . 0.586 ' CE1' ' HB2' ' A' ' 49' ' ' GLN . 3.1 m-85 -109.73 159.05 17.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.149 . . . . 0.0 110.992 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . 0.451 ' CG ' HD21 ' A' ' 50' ' ' LEU . 7.3 m-20 -146.1 131.21 18.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 109.323 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.518 HD23 HD13 ' A' ' 73' ' ' ILE . 26.6 tp -91.72 101.67 14.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 1.4 m-20 -105.15 122.46 45.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.325 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 59' ' ' PHE . . . . . 0.534 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 19.0 p90 -107.04 136.58 46.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 110.985 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 60' ' ' TYR . . . . . 0.637 ' CG ' HG22 ' A' ' 65' ' ' ILE . 8.7 m-85 -113.57 158.64 20.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 111.023 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 1.2 ttmt -55.57 -36.18 66.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.339 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -135.75 -178.65 5.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 179.959 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 63' ' ' GLU . . . . . 0.62 ' O ' HG23 ' A' ' 65' ' ' ILE . 33.0 mt-10 -66.28 -42.95 87.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 110.359 179.91 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 51.6 mttt -60.09 98.31 0.06 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.441 1.088 . . . . 0.0 109.345 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.637 HG22 ' CG ' ' A' ' 60' ' ' TYR . 0.4 OUTLIER -89.81 -142.5 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 0.0 109.297 -179.97 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . 0.497 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.4 t 85.3 -46.61 0.07 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 109.998 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 28.4 mttt -73.51 -171.15 0.94 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.305 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -69.88 127.11 92.69 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 110.255 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 174.54 12.61 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.487 1.782 . . . . 0.0 111.03 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . 0.522 ' HB2' ' CD2' ' A' ' 59' ' ' PHE . 0.1 OUTLIER -90.04 -25.68 20.68 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.48 1.113 . . . . 0.0 109.272 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.534 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . 175.54 162.13 26.17 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.525 1.14 . . . . 0.0 110.974 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . 0.406 ' HA ' ' O ' ' A' ' 57' ' ' LEU . 0.5 OUTLIER -137.63 123.85 20.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 0.758 . . . . 0.0 110.029 179.962 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.577 HG12 ' CD2' ' A' ' 102' ' ' TYR . 3.4 mt -80.34 126.04 39.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 0.0 109.327 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 3.5 m-30 -75.79 77.45 2.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 111.03 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 75' ' ' LEU . . . . . 0.552 HD23 HG22 ' A' ' 73' ' ' ILE . 7.8 mt -53.04 -21.88 5.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 0.0 109.268 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 13.6 t70 -68.46 -22.81 64.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.268 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 67.9 m -107.77 -19.5 13.51 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.138 . . . . 0.0 109.999 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . 0.728 ' SG ' HD21 ' A' ' 123' ' ' LEU . 42.2 t -50.86 121.46 5.99 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 108.323 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 79' ' ' MET . . . . . 0.412 ' N ' ' O ' ' A' ' 95' ' ' LYS . 2.1 mtt -80.0 -28.52 39.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.149 . . . . 0.0 111.024 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 153.11 156.34 7.54 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.492 1.12 . . . . 0.0 111.007 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.758 HG22 HD12 ' A' ' 94' ' ' LEU . 40.4 t -87.11 139.95 16.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.44 0.729 . . . . 0.0 109.322 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 0.603 HG22 ' O ' ' A' ' 93' ' ' GLU . 17.6 m -112.85 170.09 4.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 109.349 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 34.7 mt-30 -104.98 137.0 43.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.468 1.105 . . . . 0.0 110.29 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 84' ' ' ASN . . . . . 0.542 ' O ' ' HB3' ' A' ' 91' ' ' ALA . 3.3 t30 -150.05 85.65 1.41 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.528 1.142 . . . . 0.0 109.294 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 8.2 p30 -94.83 26.75 3.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.319 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 5.7 mmmt -89.3 -53.95 4.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.113 . . . . 0.0 109.301 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . 0.681 HG11 ' CG2' ' A' ' 36' ' ' THR . 16.5 m -72.03 -54.64 16.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.546 1.154 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 88' ' ' ARG . . . . . 0.992 ' HB3' ' HB2' ' A' ' 91' ' ' ALA . 5.9 ttm180 -132.17 129.69 40.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.438 1.086 . . . . 0.0 110.319 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . 0.455 ' C ' ' O ' ' A' ' 88' ' ' ARG . 0.1 OUTLIER -34.11 -37.59 0.05 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.1 . . . . 0.0 110.289 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 90' ' ' PHE . . . . . 0.439 ' N ' ' O ' ' A' ' 88' ' ' ARG . 13.9 m-85 -124.24 64.17 1.08 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 110.983 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 91' ' ' ALA . . . . . 0.992 ' HB2' ' HB3' ' A' ' 88' ' ' ARG . . . -118.1 128.66 54.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.342 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . 0.545 ' CZ ' ' HB3' ' A' ' 104' ' ' LEU . 1.4 p90 -128.57 141.3 51.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 110.974 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 93' ' ' GLU . . . . . 0.603 ' O ' HG22 ' A' ' 82' ' ' VAL . 4.6 tt0 -99.35 142.14 31.22 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.513 1.133 . . . . 0.0 110.311 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.758 HD12 HG22 ' A' ' 81' ' ' VAL . 1.8 mm? -100.33 110.75 22.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.516 1.135 . . . . 0.0 109.255 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.412 ' O ' ' N ' ' A' ' 79' ' ' MET . 9.2 mmtt -81.84 120.87 25.73 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 109.314 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 31.2 mmm -111.73 166.99 10.7 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 1.153 . . . . 0.0 110.996 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -93.9 -15.21 25.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 110.321 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 99' ' ' LYS . 1.0 OUTLIER -86.47 42.96 1.03 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 109.303 179.976 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 99' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 98' ' ' ASP . 6.6 mttt 39.49 61.88 1.29 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 109.279 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 100' ' ' SER . . . . . . . . . . . . . 1.5 m -167.74 163.56 14.25 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 110.018 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . 0.45 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.3 OUTLIER -163.3 143.78 9.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.474 1.109 . . . . 0.0 109.998 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . 0.676 ' HB2' HD23 ' A' ' 94' ' ' LEU . 57.8 m-85 -103.82 154.76 19.23 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.529 1.143 . . . . 0.0 110.968 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 103' ' ' LEU . . . . . 0.837 HD13 ' CE ' ' A' ' 29' ' ' MET . 25.9 tp -110.93 94.8 5.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.131 . . . . 0.0 109.329 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . 0.545 ' HB3' ' CZ ' ' A' ' 92' ' ' PHE . 5.9 mp -93.62 157.84 15.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.105 . . . . 0.0 109.309 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -160.82 132.56 5.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.53 1.144 . . . . 0.0 109.301 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 106' ' ' ALA . . . . . 0.744 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -105.13 177.71 4.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 0.0 109.329 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 57.6 t0 -90.37 -41.46 11.48 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 109.272 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 20.1 m -115.9 142.62 46.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.996 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 109' ' ' GLU . . . . . 0.444 ' O ' ' HB3' ' A' ' 112' ' ' MET . 1.3 pm0 -39.83 -50.43 2.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.457 1.098 . . . . 0.0 110.325 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.635 HG13 ' H ' ' A' ' 111' ' ' GLU . 0.7 OUTLIER -50.57 -66.64 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.517 1.135 . . . . 0.0 109.318 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . 0.744 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 1.9 mt-10 -44.91 -29.58 0.84 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.275 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 112' ' ' MET . . . . . 0.552 ' HB2' ' HB3' ' A' ' 106' ' ' ALA . 2.5 ttp -82.72 -33.37 27.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 0.0 110.965 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 113' ' ' GLU . . . . . 0.468 ' N ' ' O ' ' A' ' 110' ' ' VAL . 8.0 pt-20 -81.2 -37.64 28.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.496 1.123 . . . . 0.0 110.3 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -47.94 -47.6 32.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 110.337 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 115' ' ' TRP . . . . . 0.551 ' CZ2' ' HG2' ' A' ' 20' ' ' LYS . 90.0 m95 -71.11 -56.8 5.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 108.037 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 116' ' ' ILE . . . . . 0.445 ' O ' ' ND2' ' A' ' 120' ' ' ASN . 19.2 mt -40.49 -30.35 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.315 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 117' ' ' THR . . . . . 0.431 ' N ' ' C ' ' A' ' 115' ' ' TRP . 0.9 OUTLIER -88.71 -53.28 4.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 0.0 110.371 -179.996 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 118' ' ' ILE . . . . . 0.748 HG22 HD12 ' A' ' 119' ' ' LEU . 1.0 OUTLIER -51.97 -53.76 16.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.542 1.151 . . . . 0.0 109.317 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.748 HD12 HG22 ' A' ' 118' ' ' ILE . 7.7 mp -53.2 -58.49 6.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 109.284 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 120' ' ' ASN . . . . . 0.445 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 34.9 m-20 -54.24 -38.96 66.33 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.345 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . 0.424 ' HB2' ' O ' ' A' ' 117' ' ' THR . 9.4 tptt -53.46 -55.03 28.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.133 . . . . 0.0 109.286 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . 0.644 HD12 ' O ' ' A' ' 118' ' ' ILE . 3.6 mp -64.18 -36.05 75.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 109.296 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 123' ' ' LEU . . . . . 0.728 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -70.86 -18.75 62.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.324 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 124' ' ' GLN . . . . . 0.443 ' N ' ' O ' ' A' ' 120' ' ' ASN . 44.6 mt-30 -93.75 -26.18 17.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 110.317 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 125' ' ' LEU . . . . . 0.459 ' CD2' HD11 ' A' ' 18' ' ' ILE . 0.7 OUTLIER -92.21 -47.12 7.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.113 . . . . 0.0 109.257 -179.948 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 126' ' ' ASN . . . . . 0.495 ' ND2' ' HA ' ' A' ' 123' ' ' LEU . 40.3 p-10 -49.26 -33.96 14.05 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 127' ' ' PHE . . . . . 0.495 ' N ' ' OD1' ' A' ' 126' ' ' ASN . 1.9 t80 -66.19 -42.11 89.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.127 . . . . 0.0 110.999 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 4.0 mt-10 -79.96 -26.75 39.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.102 . . . . 0.0 110.315 -180.0 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -68.92 -25.44 64.58 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.553 1.158 . . . . 0.0 109.313 179.957 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -75.42 -47.77 25.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 109.328 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 23.7 mmt -66.38 -29.15 69.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.431 1.082 . . . . 0.0 111.037 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 132' ' ' GLN . . . . . 0.486 ' CG ' ' N ' ' A' ' 133' ' ' GLU . 1.6 pt20 -74.36 -46.19 42.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 110.258 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 133' ' ' GLU . . . . . 0.486 ' N ' ' CG ' ' A' ' 132' ' ' GLN . 1.1 mm-40 -66.28 -31.5 72.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 110.351 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 1.5 ttpm? -47.15 -49.43 22.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.143 . . . . 0.0 109.304 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -81.33 51.46 1.63 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.453 1.096 . . . . 0.0 110.298 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 10.7 t30 178.24 91.46 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.499 1.124 . . . . 0.0 109.295 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . 103.23 149.56 21.21 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.546 1.154 . . . . 0.0 110.958 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 54.7 m-20 -78.63 171.66 14.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 0.739 . . . . 0.0 109.322 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 68.3 m 63.96 126.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.115 . . . . 0.0 109.959 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 2.6 p-80 -165.64 149.6 8.22 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.62 179.961 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -146.49 134.94 21.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 110.3 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 3.1 t70 179.92 168.74 1.24 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.123 . . . . 0.0 109.268 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -154.51 169.18 24.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.14 . . . . 0.0 109.318 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 42.1 tt0 -124.7 126.45 45.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.551 1.157 . . . . 0.0 110.309 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -89.6 174.31 7.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.11 . . . . 0.0 110.027 179.959 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -137.88 119.84 1.91 Allowed Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.539 1.149 . . . . 0.0 111.035 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 -177.76 3.69 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.478 1.778 . . . . 0.0 111.006 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 77.5 p -123.92 168.47 12.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.965 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -165.81 105.94 0.71 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 0.0 110.027 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.014 0 O-C-N 124.505 1.128 . . . . 0.0 111.01 179.978 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.997 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 92.3 p 55.86 166.02 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 0.756 . . . . 0.0 109.98 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 13.2 m -168.07 132.57 1.73 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.952 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -76.84 162.96 52.2 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.532 1.145 . . . . 0.0 111.0 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.4 m -175.75 170.77 2.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 0.753 . . . . 0.0 110.014 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 5.1 t -165.61 130.09 2.36 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 0.0 110.024 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 159.64 -134.3 3.66 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.492 1.12 . . . . 0.0 110.971 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -171.01 178.78 3.29 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 0.748 . . . . 0.0 109.293 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -171.84 170.32 5.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 109.322 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . 0.415 ' CB ' ' OE2' ' A' ' 133' ' ' GLU . 1.2 m -170.85 73.89 0.06 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.111 . . . . 0.0 110.031 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 10.6 mt -100.16 154.49 18.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.265 -179.957 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 138.81 77.47 0.06 OUTLIER Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.492 1.12 . . . . 0.0 111.018 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 20.6 p 47.74 88.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.457 0.74 . . . . 0.0 110.014 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.8 mp0 -87.41 154.76 20.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.55 1.156 . . . . 0.0 110.294 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 10.9 ttpt -97.0 117.02 30.23 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.268 -179.961 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -158.69 -118.44 0.53 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.469 1.106 . . . . 0.0 110.994 -179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 101.22 45.12 1.91 Allowed Glycine 0 CA--C 1.531 1.041 0 N-CA-C 110.966 -0.854 . . . . 0.0 110.966 179.95 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.685 HG22 ' H ' ' A' ' 19' ' ' THR . 1.1 mt -111.71 -169.44 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.575 0.809 . . . . 0.0 109.263 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . 0.807 ' HA ' HD23 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 169.92 170.87 0.06 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.502 1.126 . . . . 0.0 110.392 -179.979 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.558 ' HG2' ' CZ2' ' A' ' 115' ' ' TRP . 0.0 OUTLIER -179.25 142.78 0.19 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.322 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . 0.435 ' N ' ' HG3' ' A' ' 20' ' ' LYS . 46.1 p-80 -143.24 140.62 30.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.607 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 162.3 167.12 22.26 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.513 1.133 . . . . 0.0 111.031 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 71.3 m95 -82.41 155.14 24.83 Favored 'General case' 0 C--N 1.324 -0.507 0 N-CA-C 108.005 -1.109 . . . . 0.0 108.005 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.682 HD11 ' CD1' ' A' ' 115' ' ' TRP . 8.8 mt -147.22 -176.71 5.33 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.572 1.17 . . . . 0.0 109.3 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . 0.756 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 29.0 m-85 -129.72 84.79 2.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.464 1.102 . . . . 0.0 110.941 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.428 ' HG2' ' N ' ' A' ' 27' ' ' GLY . 0.9 OUTLIER -82.81 142.31 31.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.276 179.993 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . 0.428 ' N ' ' HG2' ' A' ' 26' ' ' LYS . . . -143.36 -155.65 6.51 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.466 1.103 . . . . 0.0 111.053 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . 0.404 ' O ' ' O ' ' A' ' 36' ' ' THR . 10.5 t30 -132.09 112.6 12.48 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.528 0.781 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.606 ' HG2' HD12 ' A' ' 103' ' ' LEU . 0.0 OUTLIER -81.88 125.51 30.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 111.006 179.944 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . 0.656 ' HB2' HG22 ' A' ' 35' ' ' VAL . 0.7 OUTLIER -133.58 179.79 6.0 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.322 179.969 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 5.5 m -46.45 -82.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 110.018 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.639 ' HB3' HG12 ' A' ' 35' ' ' VAL . . . -50.61 178.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.087 . . . . 0.0 109.304 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.473 HD11 ' HB3' ' A' ' 86' ' ' LYS . 3.0 tp -93.72 -50.74 11.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.471 1.107 . . . . 0.0 109.311 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . 0.433 ' N ' ' CG2' ' A' ' 33' ' ' ILE . 58.9 m -54.99 -19.1 6.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.028 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.656 HG22 ' HB2' ' A' ' 30' ' ' ASN . 10.8 p -93.84 -18.1 7.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.438 1.086 . . . . 0.0 109.295 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.662 ' CG2' HG11 ' A' ' 87' ' ' VAL . 0.5 OUTLIER -75.64 -50.97 13.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 0.0 110.369 -179.962 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 0.452 ' N ' HG22 ' A' ' 36' ' ' THR . 5.8 mtt -60.53 -39.96 89.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 111.027 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' ARG . . . . . . . . . . . . . 3.7 mmm180 39.37 41.2 0.65 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 110.303 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . 0.415 ' O ' ' C ' ' A' ' 40' ' ' PHE . 1.6 m 55.28 75.56 0.31 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.138 . . . . 0.0 110.02 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.666 ' HE1' HD13 ' A' ' 103' ' ' LEU . 2.2 m-30 -35.92 114.57 0.28 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 0.0 111.011 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 1.9 tmtt? -92.86 130.14 38.55 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.508 1.13 . . . . 0.0 109.241 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.468 ' HB2' ' CE1' ' A' ' 25' ' ' TYR . 6.8 ttt180 -84.93 125.8 32.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.573 1.17 . . . . 0.0 110.282 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 2.5 mtm-85 -149.36 153.4 37.36 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 0.0 110.29 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' PHE . . . . . 0.406 ' O ' ' HA ' ' A' ' 59' ' ' PHE . 32.2 t80 -78.99 139.63 38.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 110.96 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' PHE . . . . . . . . . . . . . 11.6 m-85 -128.36 111.47 13.37 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 110.964 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.499 ' ND1' HD12 ' A' ' 65' ' ' ILE . 1.6 t-160 -110.25 130.35 55.56 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.43 1.082 . . . . 0.0 109.557 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . 0.807 HD23 ' HA ' ' A' ' 19' ' ' THR . 57.3 tp -87.92 130.47 34.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 0.0 109.303 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' ILE . . . . . 0.442 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -136.25 144.62 32.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 -179.972 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . 0.574 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 25.1 tt0 -91.84 118.18 30.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.142 . . . . 0.0 110.284 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.778 HD21 ' CG ' ' A' ' 56' ' ' ASN . 0.8 OUTLIER -50.83 166.42 0.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 0.0 109.306 -179.982 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -80.03 53.19 4.35 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.501 1.126 . . . . 0.0 110.994 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 28.0 m-20 -155.9 -57.16 0.09 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 0.755 . . . . 0.0 109.256 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 168.29 -33.88 0.19 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.511 1.132 . . . . 0.0 110.999 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 73.9 m -63.09 169.35 3.47 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 0.771 . . . . 0.0 110.002 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' TYR . . . . . 0.759 ' HB2' HG21 ' A' ' 122' ' ' ILE . 2.0 m-85 -121.71 142.38 50.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 110.971 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . 0.778 ' CG ' HD21 ' A' ' 50' ' ' LEU . 13.1 m-20 -133.54 132.48 40.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.28 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.403 ' O ' ' HA ' ' A' ' 72' ' ' SER . 33.7 tp -92.31 102.86 15.36 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.454 1.096 . . . . 0.0 109.327 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 5.5 m-20 -97.57 135.32 39.57 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.138 . . . . 0.0 109.324 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 59' ' ' PHE . . . . . 0.511 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 30.7 p90 -115.89 142.73 46.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.109 . . . . 0.0 111.01 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 60' ' ' TYR . . . . . 0.466 ' CD1' HG22 ' A' ' 65' ' ' ILE . 15.4 m-85 -121.86 166.36 14.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.462 1.101 . . . . 0.0 110.962 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 1.2 ttpt -71.42 -29.52 64.99 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.118 . . . . 0.0 109.321 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 2.2 p30 -134.57 172.73 12.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 109.316 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 63' ' ' GLU . . . . . 0.612 ' O ' HG23 ' A' ' 65' ' ' ILE . 15.1 mt-10 -64.64 -37.32 87.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 110.297 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 45.3 mttt -60.89 97.99 0.06 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 109.317 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.612 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.5 OUTLIER -91.8 -141.7 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.14 . . . . 0.0 109.354 179.961 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . 0.439 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.1 t 81.67 -55.03 0.26 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.46 1.1 . . . . 0.0 110.056 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 14.3 mttt -63.76 -163.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.112 . . . . 0.0 109.319 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -81.26 127.23 74.57 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 110.301 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -178.72 4.37 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.467 1.772 . . . . 0.0 110.959 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . 0.503 ' HB2' ' CE2' ' A' ' 59' ' ' PHE . 5.2 mmtt -93.5 -18.61 22.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.112 . . . . 0.0 109.33 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.511 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . 175.88 -154.46 17.31 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.456 1.098 . . . . 0.0 111.028 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . 0.403 ' HA ' ' O ' ' A' ' 57' ' ' LEU . 34.8 t -173.21 169.23 4.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.445 0.733 . . . . 0.0 109.963 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.85 HG22 HD23 ' A' ' 75' ' ' LEU . 2.8 mt -120.4 123.81 71.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.451 1.095 . . . . 0.0 109.304 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 13.7 m-85 -76.73 79.24 3.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 111.012 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 75' ' ' LEU . . . . . 0.85 HD23 HG22 ' A' ' 73' ' ' ILE . 18.5 mt -53.75 -30.29 43.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.323 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 4.5 p-10 -63.54 -23.01 67.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.477 1.111 . . . . 0.0 109.283 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 4.8 m -104.05 -32.76 9.05 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.146 . . . . 0.0 110.028 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . 0.532 ' HB3' HD11 ' A' ' 123' ' ' LEU . 7.7 t -43.63 133.7 4.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.13 . . . . 0.0 108.278 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 3.8 mtp -86.74 -37.15 18.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 111.011 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . 0.722 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 166.7 178.72 39.44 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.518 1.136 . . . . 0.0 110.992 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.496 HG22 ' CD1' ' A' ' 94' ' ' LEU . 5.5 t -108.37 126.72 65.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.537 0.786 . . . . 0.0 109.285 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 0.644 HG22 ' O ' ' A' ' 93' ' ' GLU . 27.4 m -98.92 165.34 2.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.522 1.139 . . . . 0.0 109.295 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 6.1 mt-30 -107.12 133.24 52.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.464 1.102 . . . . 0.0 110.296 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 84' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -123.93 -170.64 2.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.152 . . . . 0.0 109.306 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 1.9 t-20 173.92 -34.76 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 109.314 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 86' ' ' LYS . . . . . 0.473 ' HB3' HD11 ' A' ' 33' ' ' ILE . 14.0 mmtt -51.23 -23.9 3.87 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.137 . . . . 0.0 109.267 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . 0.662 HG11 ' CG2' ' A' ' 36' ' ' THR . 11.1 m -99.42 -54.32 6.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 109.321 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 88' ' ' ARG . . . . . 0.662 ' HB3' ' HB2' ' A' ' 91' ' ' ALA . 1.8 ttm180 -147.84 131.92 17.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 110.31 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . 0.462 ' C ' ' O ' ' A' ' 88' ' ' ARG . 0.1 OUTLIER -34.18 -46.67 0.26 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 110.3 -179.992 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 90' ' ' PHE . . . . . 0.456 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 3.4 m-85 -115.04 78.39 1.16 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 111.015 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 91' ' ' ALA . . . . . 0.662 ' HB2' ' HB3' ' A' ' 88' ' ' ARG . . . -135.83 130.34 33.79 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.27 -179.943 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . 0.561 ' CE2' ' HB2' ' A' ' 104' ' ' LEU . 8.2 p90 -129.59 136.8 50.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.566 1.166 . . . . 0.0 111.026 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 93' ' ' GLU . . . . . 0.644 ' O ' HG22 ' A' ' 82' ' ' VAL . 1.9 tt0 -98.87 142.05 30.88 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.136 . . . . 0.0 110.276 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.994 HD11 ' CD2' ' A' ' 119' ' ' LEU . 2.9 mm? -97.82 104.13 16.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 109.325 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 14.5 mmtt -74.01 108.79 7.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.154 . . . . 0.0 109.34 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 96' ' ' MET . . . . . 0.577 ' HG3' ' CE2' ' A' ' 102' ' ' TYR . 79.5 mmm -98.31 161.17 13.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 110.938 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -93.63 -14.57 26.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.436 1.085 . . . . 0.0 110.245 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 56.2 m-20 -86.94 44.89 1.21 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.14 . . . . 0.0 109.329 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 99' ' ' LYS . . . . . 0.403 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.4 OUTLIER 41.49 80.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.112 . . . . 0.0 109.285 -179.99 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 100' ' ' SER . . . . . 0.403 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 5.6 t 166.22 170.43 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 109.963 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . 0.426 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 1.8 p -165.11 138.91 4.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 109.997 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . 0.577 ' CE2' ' HG3' ' A' ' 96' ' ' MET . 10.8 m-85 -101.96 123.79 46.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 111.037 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 103' ' ' LEU . . . . . 0.666 HD13 ' HE1' ' A' ' 40' ' ' PHE . 0.6 OUTLIER -85.17 95.35 9.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.473 1.108 . . . . 0.0 109.273 -179.992 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . 0.561 ' HB2' ' CE2' ' A' ' 92' ' ' PHE . 80.7 mt -91.97 160.1 15.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.11 . . . . 0.0 109.319 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . 0.756 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -162.94 143.36 9.39 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 0.0 109.304 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 106' ' ' ALA . . . . . 0.805 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -109.15 169.71 8.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 109.308 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 30.6 m-20 -82.66 -15.92 50.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 109.327 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 73.4 m -144.71 163.88 32.66 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.116 . . . . 0.0 109.981 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 109' ' ' GLU . . . . . 0.401 ' O ' ' HB3' ' A' ' 112' ' ' MET . 15.1 pt-20 -55.84 -44.84 78.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.68 HG13 ' H ' ' A' ' 111' ' ' GLU . 5.4 p -55.76 -61.81 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 109.318 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . 0.805 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 13.3 mt-10 -54.05 -18.77 3.93 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 110.315 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 112' ' ' MET . . . . . 0.456 ' SD ' ' HA ' ' A' ' 90' ' ' PHE . 3.0 ttp -90.54 -32.67 16.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.138 . . . . 0.0 111.019 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 113' ' ' GLU . . . . . 0.401 ' HG2' ' O ' ' A' ' 110' ' ' VAL . 6.3 pt-20 -84.72 -34.5 22.91 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.467 1.104 . . . . 0.0 110.281 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 114' ' ' GLU . . . . . 0.409 ' HG3' ' O ' ' A' ' 110' ' ' VAL . 1.8 mt-10 -52.58 -56.93 11.86 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.438 1.086 . . . . 0.0 110.263 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 115' ' ' TRP . . . . . 0.682 ' CD1' HD11 ' A' ' 24' ' ' LEU . 92.7 m95 -65.41 -56.34 13.06 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 108.017 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 116' ' ' ILE . . . . . 0.454 ' C ' ' O ' ' A' ' 115' ' ' TRP . 4.9 mt -36.06 -34.93 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.525 1.141 . . . . 0.0 109.366 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 117' ' ' THR . . . . . 0.612 ' O ' ' N ' ' A' ' 121' ' ' LYS . 1.0 OUTLIER -81.83 -66.84 0.84 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 110.43 179.937 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 118' ' ' ILE . . . . . 0.834 ' O ' HD12 ' A' ' 122' ' ' ILE . 1.2 mp -39.23 -50.29 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.994 ' CD2' HD11 ' A' ' 94' ' ' LEU . 2.6 mp -54.56 -64.49 0.82 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.298 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 120' ' ' ASN . . . . . 0.588 ' OD1' ' C ' ' A' ' 120' ' ' ASN . 18.4 p30 -63.76 -10.41 19.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.446 1.091 . . . . 0.0 109.314 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . 0.612 ' N ' ' O ' ' A' ' 117' ' ' THR . 4.3 tptt -75.32 -56.54 4.62 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.327 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . 0.834 HD12 ' O ' ' A' ' 118' ' ' ILE . 4.6 mp -68.35 -33.17 58.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.507 1.129 . . . . 0.0 109.325 179.948 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 123' ' ' LEU . . . . . 0.722 HD23 ' HA2' ' A' ' 80' ' ' GLY . 0.0 OUTLIER -57.63 -59.52 5.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.456 1.097 . . . . 0.0 109.332 179.998 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 5.3 mm-40 -61.11 -44.22 97.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 110.321 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 125' ' ' LEU . . . . . 0.532 ' CD2' HD11 ' A' ' 18' ' ' ILE . 5.1 mp -60.81 -37.68 82.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.304 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 126' ' ' ASN . . . . . 0.442 ' N ' ' O ' ' A' ' 122' ' ' ILE . 2.4 m-20 -61.91 -38.12 87.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 18.1 t80 -68.09 -45.59 73.31 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.465 1.103 . . . . 0.0 111.004 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 4.8 mt-10 -67.49 -23.65 65.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 0.0 110.329 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -69.29 -31.37 69.83 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 109.307 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -72.77 -47.65 44.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.3 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 12.3 mmt -71.23 -17.88 62.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 110.986 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -82.8 -37.98 23.75 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.135 . . . . 0.0 110.284 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 133' ' ' GLU . . . . . 0.448 ' HG2' ' N ' ' A' ' 134' ' ' LYS . 2.0 pt-20 -82.7 -29.8 29.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 110.319 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 134' ' ' LYS . . . . . 0.448 ' N ' ' HG2' ' A' ' 133' ' ' GLU . 2.8 ttpt -43.45 -51.3 6.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 109.326 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 6.2 mmt180 -102.11 53.35 0.8 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 110.321 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 37.2 t-20 -171.19 94.89 0.18 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.138 . . . . 0.0 109.286 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . 90.1 -92.6 1.79 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.498 1.124 . . . . 0.0 110.992 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -176.36 162.14 2.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.455 0.738 . . . . 0.0 109.284 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 84.2 p -118.58 84.82 2.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 110.015 179.955 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 20.2 t-80 -75.01 169.18 18.52 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.611 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -141.22 80.66 1.75 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 110.323 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 11.7 t0 -84.11 94.67 8.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 109.315 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 17.9 m-20 -70.34 151.45 45.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.118 . . . . 0.0 109.344 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER 179.41 77.26 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 110.309 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 179.98 161.31 0.92 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.447 1.092 . . . . 0.0 109.97 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -137.64 -168.25 11.29 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.496 1.122 . . . . 0.0 110.987 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 178.73 6.86 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.53 1.805 . . . . 0.0 111.022 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 64.9 m -161.89 118.78 2.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 0.0 109.996 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 3.1 t -57.56 121.21 9.78 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.446 1.091 . . . . 0.0 109.975 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.999 0 O-C-N 124.484 1.115 . . . . 0.0 111.004 -179.994 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.974 0 N-CA-C 111.027 -0.829 . . . . 0.0 111.027 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.1 m -103.6 162.41 13.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 0.76 . . . . 0.0 110.029 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 31.7 t -116.97 -67.05 1.02 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.144 . . . . 0.0 110.023 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 121.82 -165.97 14.63 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.515 1.135 . . . . 0.0 110.996 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 41.0 t -173.72 98.63 0.11 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.517 0.775 . . . . 0.0 110.034 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.2 t -170.99 171.48 5.85 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.506 1.128 . . . . 0.0 110.021 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -64.82 -136.69 0.02 OUTLIER Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.47 1.106 . . . . 0.0 110.992 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . 62.58 132.63 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.49 0.759 . . . . 0.0 109.257 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -172.6 127.69 0.52 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.101 . . . . 0.0 109.322 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 175.59 83.45 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.461 1.101 . . . . 0.0 110.006 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.534 HD23 ' C ' ' A' ' 11' ' ' LEU . 0.4 OUTLIER -161.91 174.59 12.89 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 0.0 109.293 179.994 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 73.33 151.34 1.72 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.505 1.128 . . . . 0.0 110.983 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 59.65 173.28 0.08 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 0.759 . . . . 0.0 109.982 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 72.35 140.34 0.06 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 110.284 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.413 ' O ' ' C ' ' A' ' 16' ' ' GLY . 25.3 mttt -87.65 -169.77 2.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.12 . . . . 0.0 109.259 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . 0.413 ' C ' ' O ' ' A' ' 15' ' ' LYS . . . -36.0 -91.76 0.01 OUTLIER Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.533 1.146 . . . . 0.0 111.041 179.964 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 130.43 -107.29 0.76 Allowed Glycine 0 CA--C 1.531 1.056 0 N-CA-C 110.995 -0.842 . . . . 0.0 110.995 179.96 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.756 HG22 ' H ' ' A' ' 19' ' ' THR . 1.6 mt -112.3 -172.06 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.521 0.777 . . . . 0.0 109.294 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . 0.819 ' HA ' HD23 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 170.07 169.49 0.06 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.145 . . . . 0.0 110.418 -179.999 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.522 ' HE3' ' CE2' ' A' ' 115' ' ' TRP . 45.6 tttp -177.31 166.57 2.32 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 19.1 p-80 -154.7 158.9 40.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.598 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 147.75 179.7 23.96 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.477 1.11 . . . . 0.0 111.035 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' TRP . . . . . 0.432 ' CH2' ' HA ' ' A' ' 62' ' ' ASP . 17.8 m95 -110.58 116.74 31.89 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.042 -1.096 . . . . 0.0 108.042 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.911 HD11 ' CD1' ' A' ' 115' ' ' TRP . 5.9 mt -104.14 -177.32 3.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.307 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . 0.833 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 22.0 m-85 -119.37 95.35 4.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.137 . . . . 0.0 110.994 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 1.5 ttpt -83.44 155.01 23.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.443 1.089 . . . . 0.0 109.311 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . 0.496 ' O ' ' CB ' ' A' ' 28' ' ' ASN . . . -157.47 -43.12 0.02 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.522 1.138 . . . . 0.0 111.016 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . 0.496 ' CB ' ' O ' ' A' ' 27' ' ' GLY . 8.3 t30 82.53 109.19 0.06 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 0.768 . . . . 0.0 109.312 -179.955 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.667 ' HG3' HD13 ' A' ' 103' ' ' LEU . 0.0 OUTLIER -66.67 156.86 34.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 111.018 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . 0.692 ' CB ' HG22 ' A' ' 35' ' ' VAL . 2.4 m120 -160.5 -177.61 6.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.288 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . 0.437 ' O ' ' O ' ' A' ' 32' ' ' ALA . 23.8 m -48.63 -93.94 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 109.984 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.449 ' C ' HG12 ' A' ' 35' ' ' VAL . . . -47.35 175.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 0.0 109.271 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.504 HG23 ' N ' ' A' ' 34' ' ' SER . 1.9 tp -82.83 -54.39 9.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . 0.504 ' N ' HG23 ' A' ' 33' ' ' ILE . 4.4 m -48.28 -36.38 14.0 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.559 1.162 . . . . 0.0 110.025 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.692 HG22 ' CB ' ' A' ' 30' ' ' ASN . 14.8 p -76.16 -29.67 19.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 0.0 109.287 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.587 ' CG2' HG11 ' A' ' 87' ' ' VAL . 0.5 OUTLIER -63.42 -52.59 60.89 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 110.451 179.998 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 0.471 ' N ' ' CG2' ' A' ' 36' ' ' THR . 3.6 mtt -68.93 -51.85 35.48 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.136 . . . . 0.0 110.967 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' ARG . . . . . 0.435 ' O ' ' C ' ' A' ' 39' ' ' SER . 3.6 mmm180 52.64 64.59 1.8 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 0.0 110.322 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . 0.435 ' C ' ' O ' ' A' ' 38' ' ' ARG . 13.9 m 35.02 71.74 0.11 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.101 . . . . 0.0 110.016 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.401 ' C ' ' O ' ' A' ' 39' ' ' SER . 8.7 m-85 -37.27 104.1 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 110.973 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.19 145.62 24.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.514 1.134 . . . . 0.0 109.316 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.449 ' HA ' ' O ' ' A' ' 24' ' ' LEU . 12.2 ttp180 -93.54 132.14 38.12 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.547 1.155 . . . . 0.0 110.321 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 2.4 mpp_? -143.74 154.16 43.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.527 1.142 . . . . 0.0 110.261 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' PHE . . . . . 0.564 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 12.2 t80 -82.83 100.68 10.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 110.997 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' PHE . . . . . 1.047 ' CD2' HD11 ' A' ' 57' ' ' LEU . 5.0 m-85 -74.6 104.98 5.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.483 1.115 . . . . 0.0 110.985 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.47 ' O ' HD22 ' A' ' 57' ' ' LEU . 4.7 t-160 -109.18 121.46 45.2 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.522 1.139 . . . . 0.0 109.589 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . 0.819 HD23 ' HA ' ' A' ' 19' ' ' THR . 45.3 tp -93.29 136.39 33.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 109.304 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' ILE . . . . . 0.442 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -143.92 146.24 21.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.27 -179.993 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . 0.524 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 52.5 tt0 -81.64 134.31 35.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 110.302 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.615 HD23 ' C ' ' A' ' 54' ' ' SER . 1.6 mm? -55.0 -171.44 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.302 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . 0.474 ' C ' ' O ' ' A' ' 50' ' ' LEU . . . -31.09 -42.44 0.07 OUTLIER Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.501 1.126 . . . . 0.0 111.018 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . 0.411 ' N ' ' O ' ' A' ' 50' ' ' LEU . 6.0 m-20 166.15 75.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 0.788 . . . . 0.0 109.296 179.957 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 164.74 -89.39 0.1 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.529 1.143 . . . . 0.0 110.947 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . 0.615 ' C ' HD23 ' A' ' 50' ' ' LEU . 73.7 m -62.12 171.85 1.63 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 0.766 . . . . 0.0 110.021 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' TYR . . . . . 0.61 ' HB2' HG21 ' A' ' 122' ' ' ILE . 1.5 m-30 -123.21 161.39 24.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 110.97 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . 0.606 ' ND2' HD11 ' A' ' 50' ' ' LEU . 7.8 m-20 -152.63 123.72 7.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.33 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 1.047 HD11 ' CD2' ' A' ' 45' ' ' PHE . 1.5 tm? -91.52 102.1 14.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 0.0 109.242 -179.936 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . . . . . . . . . 3.4 m-20 -102.26 119.52 38.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.277 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 59' ' ' PHE . . . . . 0.557 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 28.2 p90 -100.63 136.17 40.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 111.037 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 60' ' ' TYR . . . . . 0.651 ' CG ' HG22 ' A' ' 65' ' ' ILE . 32.2 m-85 -113.56 175.91 5.25 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 111.003 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . 0.404 ' HB3' ' CE ' ' A' ' 70' ' ' LYS . 0.0 OUTLIER -75.47 -28.66 59.32 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.516 1.135 . . . . 0.0 109.313 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 62' ' ' ASP . . . . . 0.432 ' HA ' ' CH2' ' A' ' 23' ' ' TRP . 0.2 OUTLIER -141.43 -173.85 3.87 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.345 179.957 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 63' ' ' GLU . . . . . 0.564 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 2.2 mt-10 -73.97 -42.78 59.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 110.305 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 22.3 mttm -61.22 86.53 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.53 1.144 . . . . 0.0 109.275 -179.93 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.651 HG22 ' CG ' ' A' ' 60' ' ' TYR . 0.3 OUTLIER -77.25 -137.2 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.479 1.112 . . . . 0.0 109.319 179.976 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . 0.44 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 3.8 t 81.95 -50.28 0.23 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 110.002 179.945 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 17.8 mmtp -67.54 -168.27 0.08 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 109.254 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 32.5 mt-10 -74.34 127.12 88.2 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.563 1.164 . . . . 0.0 110.305 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 150.06 37.65 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.515 1.798 . . . . 0.0 111.043 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . 0.418 ' HB2' ' CD1' ' A' ' 59' ' ' PHE . 0.8 OUTLIER -62.91 -30.4 71.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 0.0 109.31 179.97 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.557 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -174.55 174.57 46.62 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.514 1.133 . . . . 0.0 111.048 -179.962 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -141.93 145.19 34.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.481 0.753 . . . . 0.0 110.004 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.755 HD12 HD12 ' A' ' 57' ' ' LEU . 42.1 mt -106.38 105.67 19.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 109.297 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 26.1 m-85 -68.48 74.93 0.26 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 111.057 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 75' ' ' LEU . . . . . 0.729 HD23 HG22 ' A' ' 73' ' ' ILE . 10.8 mt -50.67 -29.91 12.31 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 109.321 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 57.1 t0 -57.89 -23.32 52.67 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 109.318 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 5.1 m -107.87 -34.18 7.01 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 0.0 109.983 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . 0.76 ' SG ' HD21 ' A' ' 123' ' ' LEU . 37.8 t -41.76 134.33 2.55 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.522 1.139 . . . . 0.0 108.266 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 1.9 mtp -89.62 -42.45 11.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 111.014 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . 0.454 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 172.46 172.38 38.18 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.465 1.103 . . . . 0.0 111.023 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.825 HG22 HD13 ' A' ' 94' ' ' LEU . 4.7 t -105.54 126.02 60.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.501 0.765 . . . . 0.0 109.308 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 0.655 HG22 ' O ' ' A' ' 93' ' ' GLU . 28.1 m -101.13 168.37 1.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 109.265 -179.936 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 56.6 mt-30 -100.52 130.17 46.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.11 . . . . 0.0 110.265 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 84' ' ' ASN . . . . . 0.42 ' O ' ' O ' ' A' ' 91' ' ' ALA . 0.9 OUTLIER -142.31 72.72 1.38 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.322 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 50.8 p-10 -91.99 31.27 1.27 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 109.328 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 11.7 mmmt -97.82 -53.82 3.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.152 . . . . 0.0 109.253 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . 0.862 HG23 ' H ' ' A' ' 88' ' ' ARG . 1.9 m -59.0 -86.13 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 0.0 109.271 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 88' ' ' ARG . . . . . 0.862 ' H ' HG23 ' A' ' 87' ' ' VAL . 0.5 OUTLIER -103.78 175.03 5.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 110.3 -179.975 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . 0.42 ' HB3' ' CD2' ' A' ' 90' ' ' PHE . 22.5 mtt180 -75.26 115.24 14.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 110.319 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 90' ' ' PHE . . . . . 0.425 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 14.5 m-85 66.45 64.28 0.51 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 111.008 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 91' ' ' ALA . . . . . 0.42 ' O ' ' O ' ' A' ' 84' ' ' ASN . . . -121.0 132.06 54.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 109.334 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . 0.625 ' CD1' ' N ' ' A' ' 92' ' ' PHE . 0.3 OUTLIER -125.1 144.0 50.64 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 110.99 -179.951 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 93' ' ' GLU . . . . . 0.655 ' O ' HG22 ' A' ' 82' ' ' VAL . 7.4 tt0 -99.48 141.73 31.89 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 110.34 179.938 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.825 HD13 HG22 ' A' ' 81' ' ' VAL . 0.7 OUTLIER -100.9 110.88 22.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 109.263 -179.96 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 8.3 mmtt -79.86 107.64 12.8 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.472 1.108 . . . . 0.0 109.346 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 68.9 mmm -97.5 162.83 13.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 111.013 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -94.78 -13.32 25.74 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.256 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -85.71 44.87 1.15 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 0.0 109.304 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 99' ' ' LYS . . . . . . . . . . . . . 2.1 mmtt 41.66 76.09 0.08 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 100' ' ' SER . . . . . . . . . . . . . 6.3 t 168.49 171.11 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.98 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . 0.42 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.3 OUTLIER -164.47 139.48 5.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 110.014 179.94 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . 0.51 ' CE2' HG23 ' A' ' 73' ' ' ILE . 55.9 m-85 -90.38 179.97 5.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.1 . . . . 0.0 110.981 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 103' ' ' LEU . . . . . 0.667 HD13 ' HG3' ' A' ' 29' ' ' MET . 16.7 tp -144.46 94.7 2.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.452 1.095 . . . . 0.0 109.331 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . 0.818 HD22 ' HZ ' ' A' ' 45' ' ' PHE . 1.2 mt -94.36 165.18 12.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.106 . . . . 0.0 109.287 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . 0.833 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -163.98 128.9 2.84 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 0.0 109.28 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 106' ' ' ALA . . . . . 0.808 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -99.7 167.65 10.43 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.479 1.112 . . . . 0.0 109.322 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 30.5 t70 -76.49 -36.15 57.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.27 -179.958 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 33.3 m -123.62 150.51 44.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.16 . . . . 0.0 110.032 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 109' ' ' GLU . . . . . . . . . . . . . 1.4 pm0 -46.2 -38.16 8.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 110.274 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.597 HG13 ' H ' ' A' ' 111' ' ' GLU . 6.9 p -60.48 -59.34 4.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.133 . . . . 0.0 109.264 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . 0.808 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 5.2 mt-10 -56.19 -16.6 5.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 110.315 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 112' ' ' MET . . . . . 0.501 ' O ' HD12 ' A' ' 116' ' ' ILE . 4.4 ttp -90.58 -33.52 15.85 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.563 1.164 . . . . 0.0 111.013 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 113' ' ' GLU . . . . . 0.412 ' HG2' ' O ' ' A' ' 110' ' ' VAL . 8.2 pt-20 -83.81 -34.64 24.67 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.474 1.109 . . . . 0.0 110.267 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -52.17 -62.13 1.83 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.52 1.137 . . . . 0.0 110.285 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 115' ' ' TRP . . . . . 0.911 ' CD1' HD11 ' A' ' 24' ' ' LEU . 92.1 m95 -58.27 -53.66 55.82 Favored 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 108.001 -1.111 . . . . 0.0 108.001 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 116' ' ' ILE . . . . . 0.546 HD11 ' HB3' ' A' ' 92' ' ' PHE . 40.5 mt -44.99 -26.49 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.496 1.122 . . . . 0.0 109.268 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 117' ' ' THR . . . . . 0.452 ' O ' ' HB2' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -88.74 -46.41 9.01 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.524 1.14 . . . . 0.0 110.387 179.989 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 118' ' ' ILE . . . . . 0.677 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.7 OUTLIER -58.05 -65.91 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 109.297 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.677 ' N ' HG22 ' A' ' 118' ' ' ILE . 79.8 mt -46.44 -50.63 16.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.15 . . . . 0.0 109.345 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 120' ' ' ASN . . . . . 0.47 ' OD1' HG23 ' A' ' 81' ' ' VAL . 27.0 m-20 -57.15 -51.85 67.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.153 . . . . 0.0 109.29 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . 0.452 ' HB2' ' O ' ' A' ' 117' ' ' THR . 4.8 tptt -41.19 -69.29 0.14 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.327 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . 0.652 ' H ' HD12 ' A' ' 122' ' ' ILE . 4.5 mp -50.12 -40.92 17.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.547 1.154 . . . . 0.0 109.307 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 123' ' ' LEU . . . . . 0.76 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -61.05 -32.27 71.9 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 0.0 109.355 179.983 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 124' ' ' GLN . . . . . 0.463 ' N ' ' O ' ' A' ' 120' ' ' ASN . 0.0 OUTLIER -86.96 -34.73 19.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.122 . . . . 0.0 110.285 179.966 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 125' ' ' LEU . . . . . 0.467 HD23 ' N ' ' A' ' 125' ' ' LEU . 5.4 mt -72.83 -31.54 64.85 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.123 . . . . 0.0 109.284 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 -61.82 -31.73 71.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 109.337 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.2 t80 -70.29 -41.47 73.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.125 . . . . 0.0 110.993 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 5.8 mt-10 -80.49 -23.78 39.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.442 1.089 . . . . 0.0 110.266 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -69.79 -23.76 63.39 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.544 1.153 . . . . 0.0 109.295 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -78.91 -49.95 11.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.477 1.111 . . . . 0.0 109.333 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 9.6 mmt -60.16 -35.36 75.16 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 0.0 111.061 179.959 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 132' ' ' GLN . . . . . 0.461 ' CG ' ' N ' ' A' ' 133' ' ' GLU . 0.4 OUTLIER -69.62 -47.41 63.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.545 1.153 . . . . 0.0 110.3 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 133' ' ' GLU . . . . . 0.461 ' N ' ' CG ' ' A' ' 132' ' ' GLN . 2.0 mm-40 -65.49 -45.67 82.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 0.0 110.298 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 8.0 tttm -44.85 -46.99 11.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 109.257 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 10.6 mmt180 -88.95 49.63 1.81 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.491 1.12 . . . . 0.0 110.302 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 64.2 t-20 -168.01 109.82 0.59 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.487 1.117 . . . . 0.0 109.264 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -66.93 83.62 0.11 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.511 1.132 . . . . 0.0 111.029 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 13.3 m-20 -171.8 110.28 0.28 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 0.771 . . . . 0.0 109.319 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 1.2 m 177.11 173.37 0.47 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.122 . . . . 0.0 109.966 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -146.45 179.53 7.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.615 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 48.0 mt-10 -95.87 150.88 19.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.118 . . . . 0.0 110.283 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 1.4 t0 177.01 157.8 0.32 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.442 1.089 . . . . 0.0 109.273 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 2.1 p30 -178.51 169.53 1.74 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.1 . . . . 0.0 109.305 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -151.6 100.73 2.73 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.485 1.116 . . . . 0.0 110.283 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 7.6 t 61.37 163.74 0.08 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.447 1.092 . . . . 0.0 110.039 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -137.76 -157.18 7.44 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.514 1.134 . . . . 0.0 111.029 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 150.74 38.46 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.479 1.779 . . . . 0.0 111.003 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 177.53 84.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 1.157 . . . . 0.0 109.976 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -140.45 169.45 17.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 109.999 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.985 0 O-C-N 124.492 1.12 . . . . 0.0 111.001 179.991 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.973 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.8 m -152.75 157.77 41.31 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.446 0.733 . . . . 0.0 109.986 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 35.5 p -146.48 164.13 33.5 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 110.004 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -123.91 166.77 16.33 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.522 1.138 . . . . 0.0 111.022 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 92.6 p -135.49 87.92 2.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 0.762 . . . . 0.0 109.998 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 178.47 145.39 0.13 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.544 1.152 . . . . 0.0 109.997 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -81.93 60.69 4.75 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.439 1.087 . . . . 0.0 111.01 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -122.59 85.3 2.39 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 0.754 . . . . 0.0 109.245 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -97.43 90.79 5.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.283 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -101.32 137.53 39.54 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.495 1.122 . . . . 0.0 110.015 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 7.7 mt -136.05 167.44 21.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.468 1.105 . . . . 0.0 109.351 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 99.75 69.54 0.91 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.495 1.122 . . . . 0.0 111.022 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 14.9 p -139.67 116.79 11.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 0.768 . . . . 0.0 109.949 -179.946 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 12.9 mm-40 -94.47 136.5 34.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 110.311 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mmtt -73.95 157.4 36.29 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 109.31 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 163.69 -112.45 0.51 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.494 1.121 . . . . 0.0 110.945 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 178.56 144.45 5.64 Favored Glycine 0 CA--C 1.53 0.991 0 N-CA-C 111.02 -0.832 . . . . 0.0 111.02 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.755 HD11 HD12 ' A' ' 125' ' ' LEU . 3.4 mt -118.31 174.38 4.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.512 0.772 . . . . 0.0 109.317 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . 0.903 ' HA ' HD12 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 166.73 170.32 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 110.4 -179.969 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.583 ' HG2' ' CZ3' ' A' ' 115' ' ' TRP . 0.0 OUTLIER -178.9 176.84 0.89 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.123 . . . . 0.0 109.295 -179.988 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . 0.614 ' CD2' ' O ' ' A' ' 45' ' ' PHE . 0.0 OUTLIER -149.36 -177.62 5.95 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.453 1.095 . . . . 0.0 109.611 179.959 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 137.95 142.08 4.29 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.546 1.154 . . . . 0.0 110.993 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' TRP . . . . . . . . . . . . . 30.2 m95 -71.41 115.95 11.18 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.508 HD21 ' HZ ' ' A' ' 92' ' ' PHE . 1.0 OUTLIER -113.26 165.82 12.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 109.291 179.983 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . 0.553 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 18.5 m-85 -113.55 101.72 9.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 110.999 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 8.4 ttpt -76.08 153.61 36.22 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.484 1.115 . . . . 0.0 109.337 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -166.96 -149.56 6.05 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.516 1.135 . . . . 0.0 111.001 -179.967 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 11.9 p-10 -175.14 113.94 0.14 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 0.744 . . . . 0.0 109.269 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.82 148.84 19.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 111.012 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . 0.774 ' CB ' HG22 ' A' ' 35' ' ' VAL . 18.5 m120 -152.27 163.55 39.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.139 . . . . 0.0 109.259 -179.943 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . 0.406 ' O ' ' O ' ' A' ' 30' ' ' ASN . 2.7 t -41.27 -92.82 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.139 . . . . 0.0 109.986 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.669 ' HB3' HG12 ' A' ' 35' ' ' VAL . . . -52.47 -174.79 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.526 1.141 . . . . 0.0 109.336 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.463 HG23 ' N ' ' A' ' 34' ' ' SER . 0.7 OUTLIER -93.11 -51.87 10.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.489 1.118 . . . . 0.0 109.28 -179.99 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . 0.463 ' N ' HG23 ' A' ' 33' ' ' ILE . 37.9 m -53.64 -20.09 4.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.124 . . . . 0.0 109.972 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.774 HG22 ' CB ' ' A' ' 30' ' ' ASN . 7.2 p -93.94 -24.2 5.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.121 . . . . 0.0 109.331 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.588 HG21 HG22 ' A' ' 87' ' ' VAL . 0.4 OUTLIER -71.31 -28.91 64.43 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 110.389 179.977 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 0.449 ' O ' ' N ' ' A' ' 39' ' ' SER . 1.0 OUTLIER -86.58 -50.03 7.12 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.557 1.161 . . . . 0.0 110.989 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' ARG . . . . . . . . . . . . . 2.9 mmm180 63.38 -77.41 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.583 1.177 . . . . 0.0 110.289 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . 0.449 ' N ' ' O ' ' A' ' 37' ' ' MET . 1.2 m -159.57 52.8 0.36 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.133 . . . . 0.0 110.025 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.691 ' CE2' HG11 ' A' ' 87' ' ' VAL . 0.8 OUTLIER -41.18 104.9 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.454 1.096 . . . . 0.0 111.023 -179.99 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 15.2 mmtt -115.03 150.56 35.7 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 -179.967 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.553 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 9.9 ttt180 -106.11 124.56 49.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 110.272 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 5.5 mtt-85 -137.98 153.33 49.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 110.3 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' PHE . . . . . 0.61 ' CD2' ' HA ' ' A' ' 63' ' ' GLU . 3.4 t80 -69.12 117.96 11.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 0.0 110.999 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' PHE . . . . . 0.699 ' HD2' HD21 ' A' ' 57' ' ' LEU . 3.1 m-85 -93.42 114.19 26.54 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 111.018 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.564 ' HB2' ' CE1' ' A' ' 21' ' ' HIS . 15.7 t-160 -102.44 136.25 42.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 109.572 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . 0.903 HD12 ' HA ' ' A' ' 19' ' ' THR . 2.6 tm? -111.35 130.31 55.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 109.301 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 48' ' ' ILE . . . . . 0.632 ' N ' HD13 ' A' ' 47' ' ' LEU . 0.2 OUTLIER -142.34 148.91 19.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.113 . . . . 0.0 109.317 179.964 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . 0.578 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 42.0 tt0 -91.52 115.04 27.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.266 -179.945 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.652 HD21 ' ND2' ' A' ' 56' ' ' ASN . 1.5 mt -56.2 -173.19 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.117 . . . . 0.0 109.274 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . 0.443 ' O ' ' N ' ' A' ' 53' ' ' GLY . . . -82.04 -61.52 2.01 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.519 1.137 . . . . 0.0 111.022 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . 0.417 ' C ' ' O ' ' A' ' 51' ' ' GLY . 0.9 OUTLIER -39.51 -29.78 0.06 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 0.761 . . . . 0.0 109.293 179.976 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . 0.443 ' N ' ' O ' ' A' ' 51' ' ' GLY . . . 131.99 -32.18 2.92 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.482 1.114 . . . . 0.0 111.0 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . 0.569 ' C ' HD12 ' A' ' 50' ' ' LEU . 14.7 m -63.79 168.46 4.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 0.787 . . . . 0.0 109.995 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 55' ' ' TYR . . . . . 0.843 ' CD2' HD11 ' A' ' 47' ' ' LEU . 3.3 m-85 -111.05 171.56 7.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.48 1.113 . . . . 0.0 111.019 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . 0.652 ' ND2' HD21 ' A' ' 50' ' ' LEU . 4.2 m-20 -153.51 129.11 10.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.299 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.699 HD21 ' HD2' ' A' ' 45' ' ' PHE . 19.5 tp -90.21 100.66 13.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.539 1.149 . . . . 0.0 109.303 179.955 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . 0.416 ' ND2' ' CG2' ' A' ' 48' ' ' ILE . 1.9 m-20 -102.59 112.34 25.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 0.0 109.292 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 59' ' ' PHE . . . . . 0.568 ' CE1' ' HB2' ' A' ' 70' ' ' LYS . 39.2 p90 -99.95 130.59 46.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.992 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 60' ' ' TYR . . . . . 0.596 ' CG ' HG22 ' A' ' 65' ' ' ILE . 16.5 m-85 -107.89 159.42 16.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 110.975 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 2.8 tttt -59.54 -41.4 89.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 109.273 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 2.5 p30 -127.74 179.12 5.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 63' ' ' GLU . . . . . 0.61 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 0.5 OUTLIER -65.42 -42.44 92.51 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 0.0 110.317 179.961 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 19.2 mttm -60.55 95.25 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.285 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.599 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.4 OUTLIER -86.21 -141.88 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 109.325 179.997 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . 0.474 ' CB ' ' O ' ' A' ' 65' ' ' ILE . 2.6 t 83.09 -51.35 0.16 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.116 . . . . 0.0 109.974 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 6.6 mmtp -64.7 -168.93 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 109.349 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 9.1 mt-10 -72.11 128.61 88.89 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 110.258 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 160.7 39.77 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.494 1.786 . . . . 0.0 110.984 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . 0.568 ' HB2' ' CE1' ' A' ' 59' ' ' PHE . 0.1 OUTLIER -77.54 -31.06 53.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 109.311 -179.999 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.556 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -175.86 169.45 42.12 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.498 1.124 . . . . 0.0 111.015 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 3.3 m -141.94 157.6 44.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 0.756 . . . . 0.0 110.033 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.781 HG22 HD23 ' A' ' 75' ' ' LEU . 5.5 mt -118.2 127.77 75.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 109.315 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 6.4 m-85 -81.03 76.18 7.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 0.0 110.995 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 75' ' ' LEU . . . . . 0.781 HD23 HG22 ' A' ' 73' ' ' ILE . 8.3 mt -48.21 -41.53 27.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 109.341 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 5.0 p-10 -50.25 -24.49 2.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.281 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 4.6 m -100.79 -31.21 11.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.109 . . . . 0.0 109.962 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . 0.607 ' SG ' HD21 ' A' ' 123' ' ' LEU . 36.6 t -45.08 119.81 2.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 108.275 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 11.8 mtp -79.94 -27.93 39.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 111.006 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 163.17 169.38 26.53 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.555 1.159 . . . . 0.0 111.003 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.446 HG22 HD12 ' A' ' 94' ' ' LEU . 40.2 t -107.2 126.77 63.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.487 0.757 . . . . 0.0 109.27 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 0.609 HG22 ' O ' ' A' ' 93' ' ' GLU . 21.9 m -99.37 170.29 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.43 1.081 . . . . 0.0 109.296 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 24.0 mt-30 -103.27 144.42 31.37 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 110.324 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 84' ' ' ASN . . . . . . . . . . . . . 23.2 t30 -146.25 143.47 29.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.561 1.163 . . . . 0.0 109.277 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -156.39 25.74 0.35 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 109.288 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 5.4 mptt -96.87 -41.88 8.22 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.138 . . . . 0.0 109.316 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . 0.691 HG11 ' CE2' ' A' ' 40' ' ' PHE . 87.9 t -79.63 -83.42 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 0.0 109.298 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 88' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -109.36 164.59 12.35 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.446 1.091 . . . . 0.0 110.3 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . 0.515 ' HD3' ' CE2' ' A' ' 90' ' ' PHE . 1.6 mtt85 -72.06 128.21 35.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 110.313 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 90' ' ' PHE . . . . . 0.56 ' CE1' ' HB3' ' A' ' 109' ' ' GLU . 41.4 m-85 60.72 66.56 0.91 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.484 1.115 . . . . 0.0 110.968 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -122.58 147.01 46.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.426 1.079 . . . . 0.0 109.299 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . 0.621 ' HB3' HD11 ' A' ' 116' ' ' ILE . 0.7 OUTLIER -137.28 140.96 41.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.149 . . . . 0.0 111.0 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 93' ' ' GLU . . . . . 0.609 ' O ' HG22 ' A' ' 82' ' ' VAL . 1.0 OUTLIER -98.96 139.27 34.85 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.468 1.105 . . . . 0.0 110.333 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.768 HD21 HD22 ' A' ' 104' ' ' LEU . 2.6 mm? -93.66 106.04 18.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 109.323 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 15.1 mmtt -77.58 98.5 5.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.127 . . . . 0.0 109.312 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 58.2 mmm -88.43 169.54 11.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 111.014 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -101.05 -12.85 18.52 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.497 1.123 . . . . 0.0 110.329 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -86.44 44.41 1.14 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.476 1.11 . . . . 0.0 109.283 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 99' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 41.22 63.78 1.15 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 109.318 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 100' ' ' SER . . . . . . . . . . . . . 39.8 m -171.98 166.86 6.24 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 110.005 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . 0.444 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.3 OUTLIER -162.92 133.46 4.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 109.998 179.962 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . 0.525 ' CD2' HG12 ' A' ' 73' ' ' ILE . 48.3 m-85 -96.71 144.95 26.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.138 . . . . 0.0 110.97 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 103' ' ' LEU . . . . . . . . . . . . . 18.0 tp -99.52 94.27 6.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.136 . . . . 0.0 109.257 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . 0.768 HD22 HD21 ' A' ' 94' ' ' LEU . 4.2 mp -91.46 149.42 21.71 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 109.32 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -157.12 133.22 9.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 0.0 109.292 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 106' ' ' ALA . . . . . 0.802 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -102.11 -179.96 4.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 109.278 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 6.2 t0 -90.14 -25.56 20.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.302 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 26.8 t -137.25 153.86 50.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.969 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 109' ' ' GLU . . . . . 0.56 ' HB3' ' CE1' ' A' ' 90' ' ' PHE . 0.1 OUTLIER -47.09 -44.06 20.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 110.265 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.713 HG13 ' H ' ' A' ' 111' ' ' GLU . 3.2 p -54.18 -63.46 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.275 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . 0.802 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 3.8 mt-10 -53.28 -19.32 3.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.552 1.157 . . . . 0.0 110.301 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 112' ' ' MET . . . . . 0.432 ' SD ' ' HA ' ' A' ' 90' ' ' PHE . 1.5 ttp -90.46 -31.41 16.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 111.056 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 113' ' ' GLU . . . . . 0.445 ' N ' ' O ' ' A' ' 109' ' ' GLU . 6.4 pt-20 -87.02 -36.72 18.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 110.312 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -47.99 -55.8 9.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 110.295 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 115' ' ' TRP . . . . . 0.583 ' CZ3' ' HG2' ' A' ' 20' ' ' LYS . 90.0 m95 -63.78 -57.46 9.85 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 107.998 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 116' ' ' ILE . . . . . 0.621 HD11 ' HB3' ' A' ' 92' ' ' PHE . 24.7 mt -40.85 -30.0 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 109.294 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 117' ' ' THR . . . . . 0.444 ' O ' ' HB2' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -84.76 -46.48 11.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 110.4 179.976 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 118' ' ' ILE . . . . . 0.702 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.9 OUTLIER -62.33 -66.95 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.28 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.702 ' N ' HG22 ' A' ' 118' ' ' ILE . 69.1 mt -42.68 -58.18 2.42 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.099 . . . . 0.0 109.316 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 120' ' ' ASN . . . . . 0.444 ' ND2' ' O ' ' A' ' 116' ' ' ILE . 76.4 m-20 -51.22 -42.04 60.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.28 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . 0.698 ' HD3' HD13 ' A' ' 18' ' ' ILE . 1.2 tttt -50.05 -73.25 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 109.31 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . 0.737 HG21 ' HB2' ' A' ' 55' ' ' TYR . 4.8 mp -47.46 -37.31 4.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 109.299 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 123' ' ' LEU . . . . . 0.607 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -61.22 -37.97 84.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.138 . . . . 0.0 109.292 -179.982 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 124' ' ' GLN . . . . . 0.435 ' N ' ' O ' ' A' ' 121' ' ' LYS . 27.5 mm-40 -87.45 -27.98 22.37 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 110.283 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 125' ' ' LEU . . . . . 0.755 HD12 HD11 ' A' ' 18' ' ' ILE . 4.7 mt -82.12 -15.28 53.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.445 1.091 . . . . 0.0 109.269 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 126' ' ' ASN . . . . . 0.512 ' ND2' HG22 ' A' ' 122' ' ' ILE . 3.3 m-20 -79.95 -28.15 39.68 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.476 1.11 . . . . 0.0 109.323 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -72.25 -40.86 67.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 111.006 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -73.9 -24.87 59.77 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.147 . . . . 0.0 110.344 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -70.68 -39.04 73.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -58.64 -45.48 89.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.429 1.08 . . . . 0.0 109.276 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 8.3 mmt -71.69 -25.53 62.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 110.986 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -76.21 -37.63 57.53 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 0.0 110.33 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 133' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -76.23 -25.4 55.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.118 . . . . 0.0 110.314 179.951 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 134' ' ' LYS . . . . . 0.414 ' C ' ' N ' ' A' ' 136' ' ' ASN . 0.0 OUTLIER -52.81 -50.3 63.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.329 179.959 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -44.82 -25.7 0.32 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.35 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 136' ' ' ASN . . . . . 0.414 ' N ' ' C ' ' A' ' 134' ' ' LYS . 5.7 t-20 -109.63 71.39 0.76 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.458 1.099 . . . . 0.0 109.282 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -161.75 -56.97 0.02 OUTLIER Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.498 1.124 . . . . 0.0 110.991 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -146.89 108.87 4.4 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.525 0.78 . . . . 0.0 109.27 -179.961 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 41.5 p 176.92 170.36 0.51 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.529 1.143 . . . . 0.0 110.007 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 26.5 m-70 -40.26 159.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.6 -179.95 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 23.9 mt-10 -39.02 105.59 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.112 . . . . 0.0 110.319 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER 174.29 92.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 109.308 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 81.0 m-20 -154.69 155.51 34.74 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.494 1.121 . . . . 0.0 109.304 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 15.1 tt0 -173.92 109.72 0.15 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 110.288 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -152.77 169.6 22.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 110.072 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -134.85 131.46 5.88 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.529 1.143 . . . . 0.0 110.975 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -56.75 0.06 OUTLIER 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.457 1.767 . . . . 0.0 111.009 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 67.33 144.18 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.966 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -129.27 163.27 26.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 110.006 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.984 0 O-C-N 124.485 1.115 . . . . 0.0 111.006 -179.981 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.007 0 N-CA-C 110.976 -0.85 . . . . 0.0 110.976 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -110.32 -58.65 2.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 0.764 . . . . 0.0 110.008 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 25.0 p -176.32 113.88 0.11 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.467 1.105 . . . . 0.0 110.021 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 123.44 -137.31 10.9 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.475 1.109 . . . . 0.0 111.017 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.3 t 44.17 92.0 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 0.788 . . . . 0.0 110.033 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -178.32 169.74 1.8 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 109.984 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -68.59 -165.4 3.65 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.521 1.138 . . . . 0.0 111.006 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -109.86 140.77 43.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 0.756 . . . . 0.0 109.27 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . 40.51 83.25 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 0.0 109.305 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 9.6 p 57.32 166.02 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.115 . . . . 0.0 109.994 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 4.5 mt -95.44 142.38 27.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 109.303 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -157.02 156.59 27.33 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.516 1.135 . . . . 0.0 111.012 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 40.0 m -162.25 169.79 20.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 0.76 . . . . 0.0 109.972 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 5.3 pt20 -125.65 173.69 8.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 110.282 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 2.7 mttm -148.58 151.39 34.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.492 1.12 . . . . 0.0 109.282 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 156.01 -111.97 0.51 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.489 1.118 . . . . 0.0 111.016 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . 161.67 147.33 4.94 Favored Glycine 0 CA--C 1.529 0.965 0 N-CA-C 111.027 -0.829 . . . . 0.0 111.027 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.509 ' C ' HG22 ' A' ' 19' ' ' THR . 7.3 mt -117.34 166.27 11.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.475 0.75 . . . . 0.0 109.315 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . 0.833 ' HA ' HD12 ' A' ' 47' ' ' LEU . 0.0 OUTLIER 168.93 172.07 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 110.384 -179.965 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.465 ' N ' ' OG1' ' A' ' 19' ' ' THR . 2.1 ttmt 179.62 170.99 1.04 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . 0.711 ' CD2' ' CZ ' ' A' ' 44' ' ' PHE . 0.1 OUTLIER -155.31 -176.94 6.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 109.636 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 133.26 165.65 11.18 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.533 1.146 . . . . 0.0 110.989 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' TRP . . . . . 0.485 ' HB3' ' CG ' ' A' ' 42' ' ' ARG . 74.9 m95 -88.34 117.96 27.62 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.019 -1.104 . . . . 0.0 108.019 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.713 HD23 HD13 ' A' ' 104' ' ' LEU . 0.4 OUTLIER -110.56 176.29 5.1 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 109.308 -179.985 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . 0.528 ' CZ ' ' HB2' ' A' ' 42' ' ' ARG . 37.5 m-85 -122.29 98.85 6.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.557 1.161 . . . . 0.0 111.031 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -78.08 154.64 31.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 109.311 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -179.4 -178.77 48.55 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.53 1.144 . . . . 0.0 111.035 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -117.73 101.53 8.41 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 0.778 . . . . 0.0 109.287 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.648 ' HA ' HD22 ' A' ' 103' ' ' LEU . 0.0 OUTLIER -44.94 164.61 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 0.0 110.988 179.978 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER 164.14 157.0 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.574 1.171 . . . . 0.0 109.281 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 68.9 m -55.62 -71.25 0.09 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.497 1.123 . . . . 0.0 110.001 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -56.74 116.72 3.32 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.106 . . . . 0.0 109.335 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.522 HG23 ' N ' ' A' ' 34' ' ' SER . 0.6 OUTLIER -55.47 -54.85 20.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 109.313 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . 0.522 ' N ' HG23 ' A' ' 33' ' ' ILE . 22.7 t -39.62 -29.38 0.06 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 109.98 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.44 ' O ' ' N ' ' A' ' 37' ' ' MET . 80.7 t -91.86 -54.41 7.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.526 1.141 . . . . 0.0 109.329 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.806 HG21 HG22 ' A' ' 87' ' ' VAL . 0.5 OUTLIER -37.7 -31.34 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.115 . . . . 0.0 110.387 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 0.512 ' O ' ' C ' ' A' ' 38' ' ' ARG . 2.1 mtt -70.82 -57.23 4.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 111.028 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' ARG . . . . . 0.512 ' C ' ' O ' ' A' ' 37' ' ' MET . 0.1 OUTLIER 29.09 69.89 0.07 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.534 1.146 . . . . 0.0 110.333 179.966 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 54.5 m 66.78 63.43 0.49 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 110.005 -179.96 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.702 ' CZ ' HG11 ' A' ' 87' ' ' VAL . 0.3 OUTLIER -86.82 71.43 10.32 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 111.004 -179.997 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.01 169.56 10.78 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.122 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.528 ' HB2' ' CZ ' ' A' ' 25' ' ' TYR . 1.6 ttt180 -108.08 118.42 36.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 110.287 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -125.48 158.27 34.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.113 . . . . 0.0 110.318 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' PHE . . . . . 0.711 ' CZ ' ' CD2' ' A' ' 21' ' ' HIS . 4.7 t80 -80.69 123.65 28.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.143 . . . . 0.0 110.971 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' PHE . . . . . 0.591 ' CD1' ' HB2' ' A' ' 24' ' ' LEU . 16.0 m-85 -101.21 114.43 28.39 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 110.998 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.599 ' CD2' ' CE1' ' A' ' 21' ' ' HIS . 14.8 t-160 -99.86 138.54 36.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.633 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . 0.833 HD12 ' HA ' ' A' ' 19' ' ' THR . 2.2 tm? -114.64 128.7 56.46 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.504 1.128 . . . . 0.0 109.327 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 48' ' ' ILE . . . . . 0.525 ' N ' HD13 ' A' ' 47' ' ' LEU . 0.1 OUTLIER -140.24 152.71 21.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.289 -179.961 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . 0.577 ' HB2' ' CE2' ' A' ' 55' ' ' TYR . 41.2 tt0 -98.85 112.71 24.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 110.311 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.668 HD21 ' OD1' ' A' ' 56' ' ' ASN . 1.3 mm? -45.13 166.55 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.32 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -81.93 66.51 3.84 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.548 1.155 . . . . 0.0 111.022 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -171.31 -51.18 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 0.753 . . . . 0.0 109.311 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 164.41 -35.61 0.29 Allowed Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.473 1.108 . . . . 0.0 111.022 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 9.4 p -62.63 172.27 1.69 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 0.757 . . . . 0.0 109.989 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 55' ' ' TYR . . . . . 0.904 ' HB2' HG21 ' A' ' 122' ' ' ILE . 17.9 m-85 -130.15 148.51 52.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 111.022 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . 0.668 ' OD1' HD21 ' A' ' 50' ' ' LEU . 5.3 m-20 -134.36 127.65 32.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 109.315 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.608 HD23 ' CD1' ' A' ' 73' ' ' ILE . 43.9 tp -92.26 101.13 13.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.32 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . 0.4 ' O ' ' N ' ' A' ' 46' ' ' HIS . 3.3 m-20 -102.45 123.9 47.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 109.334 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 59' ' ' PHE . . . . . 0.579 ' CE2' ' HB2' ' A' ' 70' ' ' LYS . 26.8 p90 -107.36 137.09 46.05 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.141 . . . . 0.0 110.97 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 60' ' ' TYR . . . . . 0.623 ' CD1' HG22 ' A' ' 65' ' ' ILE . 14.3 m-85 -114.81 162.95 16.19 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.153 . . . . 0.0 111.002 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 2.0 ttpp -66.79 -31.97 72.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -130.86 179.32 6.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 109.285 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 63' ' ' GLU . . . . . 0.6 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 1.7 mt-10 -69.71 -36.19 75.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.555 1.159 . . . . 0.0 110.305 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.99 98.1 0.2 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.538 1.148 . . . . 0.0 109.295 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.623 HG22 ' CD1' ' A' ' 60' ' ' TYR . 0.3 OUTLIER -88.59 -138.0 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 109.277 -179.977 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 6.6 t 77.6 -55.36 0.52 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 109.98 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 9.2 mmtt -62.28 -167.41 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.46 1.1 . . . . 0.0 109.28 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -75.87 124.95 88.75 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 110.291 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 170.05 21.27 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.509 1.794 . . . . 0.0 110.964 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . 0.579 ' HB2' ' CE2' ' A' ' 59' ' ' PHE . 0.0 OUTLIER -79.15 -32.12 44.22 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.307 -179.987 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.478 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -175.1 175.53 47.12 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.442 1.089 . . . . 0.0 111.028 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.2 p -142.64 156.07 45.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 0.735 . . . . 0.0 110.009 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.807 HG22 HD23 ' A' ' 75' ' ' LEU . 8.6 mt -112.84 113.57 44.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.122 . . . . 0.0 109.309 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 3.7 m-85 -69.36 77.16 0.39 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.984 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 75' ' ' LEU . . . . . 0.807 HD23 HG22 ' A' ' 73' ' ' ILE . 3.2 mt -51.29 -26.8 7.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 19.1 t70 -61.53 -23.17 65.75 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 1.096 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 58.3 m -104.49 -35.85 7.74 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.551 1.157 . . . . 0.0 109.99 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . 0.845 ' SG ' HD21 ' A' ' 123' ' ' LEU . 48.8 t -42.77 119.36 1.45 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.438 1.086 . . . . 0.0 108.276 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -80.54 -44.87 18.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 0.0 110.989 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . 0.432 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 179.86 162.05 28.14 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.446 1.091 . . . . 0.0 110.992 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.775 HG22 ' CD1' ' A' ' 94' ' ' LEU . 45.4 t -94.38 132.08 39.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.494 0.761 . . . . 0.0 109.318 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 0.803 HG22 ' O ' ' A' ' 93' ' ' GLU . 12.9 m -98.61 169.08 1.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.126 . . . . 0.0 109.297 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 14.1 mt-30 -109.35 135.48 50.34 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.505 1.128 . . . . 0.0 110.296 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 84' ' ' ASN . . . . . 0.45 ' CB ' ' O ' ' A' ' 91' ' ' ALA . 1.8 t30 -118.37 -159.81 0.77 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 109.31 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 6.9 p-10 169.58 -31.89 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.29 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 8.9 mmtt -54.37 -57.28 11.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 109.28 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . 0.806 HG22 HG21 ' A' ' 36' ' ' THR . 60.0 t -56.08 -71.89 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.525 1.141 . . . . 0.0 109.311 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 88' ' ' ARG . . . . . 0.431 ' NH1' ' HA ' ' A' ' 107' ' ' ASP . 0.0 OUTLIER -128.65 173.6 10.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 0.0 110.317 179.971 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -69.47 -21.21 63.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 1.118 . . . . 0.0 110.328 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 90' ' ' PHE . . . . . 0.428 ' CE1' ' HB3' ' A' ' 109' ' ' GLU . 22.6 m-85 -139.75 69.72 1.36 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 110.997 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 91' ' ' ALA . . . . . 0.45 ' O ' ' CB ' ' A' ' 84' ' ' ASN . . . -125.54 134.41 52.0 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.372 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . 0.589 ' CE2' ' HB2' ' A' ' 104' ' ' LEU . 48.2 p90 -127.91 139.42 52.61 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.491 1.119 . . . . 0.0 110.978 -179.943 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 93' ' ' GLU . . . . . 0.803 ' O ' HG22 ' A' ' 82' ' ' VAL . 3.6 tt0 -99.01 144.12 28.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.104 . . . . 0.0 110.271 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.775 ' CD1' HG22 ' A' ' 81' ' ' VAL . 1.8 mm? -101.71 126.59 48.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.484 1.115 . . . . 0.0 109.32 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 22.5 mmtt -99.46 123.57 43.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 109.292 -179.944 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -95.03 -176.29 3.79 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 110.999 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . 0.407 ' HG2' ' N ' ' A' ' 98' ' ' ASP . 0.7 OUTLIER -115.05 -53.34 2.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 110.325 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . 0.407 ' N ' ' HG2' ' A' ' 97' ' ' GLN . 5.5 t0 -119.95 34.25 5.29 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.495 1.122 . . . . 0.0 109.291 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 99' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -139.3 -112.05 0.15 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.113 . . . . 0.0 109.344 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 100' ' ' SER . . . . . . . . . . . . . 48.2 t -148.37 -125.38 0.05 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 0.0 110.012 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . 0.553 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.1 OUTLIER -161.6 128.44 3.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 110.0 179.98 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . 0.56 ' CE2' HG12 ' A' ' 73' ' ' ILE . 37.5 m-85 -96.15 155.49 16.74 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 110.998 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 103' ' ' LEU . . . . . 0.806 HD21 HG21 ' A' ' 87' ' ' VAL . 57.6 tp -113.53 95.85 5.57 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 109.304 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . 0.713 HD13 HD23 ' A' ' 24' ' ' LEU . 42.7 mt -97.32 143.91 27.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -148.22 129.01 14.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.439 1.087 . . . . 0.0 109.289 179.953 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 106' ' ' ALA . . . . . 0.662 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -100.66 171.71 7.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.298 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 107' ' ' ASP . . . . . 0.431 ' HA ' ' NH1' ' A' ' 88' ' ' ARG . 2.6 t70 -83.77 -32.46 25.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.232 -179.951 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 75.3 m -122.73 149.48 44.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 109.977 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 109' ' ' GLU . . . . . 0.431 ' O ' ' N ' ' A' ' 113' ' ' GLU . 16.3 pt-20 -48.71 -41.02 30.54 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 110.289 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.748 HG13 ' H ' ' A' ' 111' ' ' GLU . 2.9 p -54.31 -64.66 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 109.285 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . 0.748 ' H ' HG13 ' A' ' 110' ' ' VAL . 5.9 mt-10 -50.2 -22.63 1.8 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.549 1.156 . . . . 0.0 110.256 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 112' ' ' MET . . . . . 0.6 ' O ' HD12 ' A' ' 116' ' ' ILE . 2.4 ttp -87.68 -32.73 19.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 110.999 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 113' ' ' GLU . . . . . 0.431 ' N ' ' O ' ' A' ' 109' ' ' GLU . 10.9 pt-20 -84.13 -37.64 21.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 110.281 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -50.13 -69.82 0.1 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.434 1.084 . . . . 0.0 110.301 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 115' ' ' TRP . . . . . 0.466 ' CD1' HD21 ' A' ' 24' ' ' LEU . 80.4 m95 -48.2 -53.44 16.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 108.0 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 116' ' ' ILE . . . . . 0.6 HD12 ' O ' ' A' ' 112' ' ' MET . 23.2 mt -41.45 -38.49 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.122 . . . . 0.0 109.27 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 117' ' ' THR . . . . . 0.44 ' O ' ' N ' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -81.51 -43.86 18.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.101 . . . . 0.0 110.412 -179.978 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 118' ' ' ILE . . . . . 0.623 HG22 ' N ' ' A' ' 119' ' ' LEU . 0.8 OUTLIER -59.05 -60.85 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.152 . . . . 0.0 109.287 -179.968 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.666 ' O ' HD22 ' A' ' 123' ' ' LEU . 78.0 mt -53.89 -42.05 68.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 109.336 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 120' ' ' ASN . . . . . 0.45 ' HA ' ' HB2' ' A' ' 123' ' ' LEU . 53.2 m-20 -66.19 -33.25 75.34 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.348 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . 0.44 ' N ' ' O ' ' A' ' 117' ' ' THR . 5.3 tptt -60.21 -61.13 2.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.521 1.138 . . . . 0.0 109.34 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . 0.904 HG21 ' HB2' ' A' ' 55' ' ' TYR . 4.0 mp -62.72 -32.13 54.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.11 . . . . 0.0 109.301 179.96 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 123' ' ' LEU . . . . . 0.845 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.1 OUTLIER -63.72 -50.96 67.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.298 -179.986 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 35.7 mt-30 -70.56 -35.84 73.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 110.327 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 125' ' ' LEU . . . . . 0.4 HD13 ' O ' ' A' ' 121' ' ' LYS . 0.7 OUTLIER -71.16 -33.67 70.24 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 126' ' ' ASN . . . . . 0.415 ' N ' ' O ' ' A' ' 122' ' ' ILE . 2.3 m-20 -59.47 -34.98 73.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.274 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 2.2 t80 -67.71 -39.13 84.39 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 0.0 111.018 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -80.8 -25.3 37.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 110.317 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -69.32 -24.46 63.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 109.275 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -79.07 -46.69 17.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.33 -179.957 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 16.6 mmt -65.66 -28.39 69.06 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.52 1.137 . . . . 0.0 111.014 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 132' ' ' GLN . . . . . 0.48 ' CG ' ' N ' ' A' ' 133' ' ' GLU . 2.2 pt20 -76.01 -46.45 29.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.112 . . . . 0.0 110.308 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 133' ' ' GLU . . . . . 0.48 ' N ' ' CG ' ' A' ' 132' ' ' GLN . 0.2 OUTLIER -66.48 -30.17 70.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 110.265 -179.988 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -49.89 -50.24 46.69 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.436 1.085 . . . . 0.0 109.283 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 135' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.89 52.61 1.77 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.459 1.099 . . . . 0.0 110.325 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -175.96 -59.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 109.333 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -154.81 -151.92 5.98 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.459 1.099 . . . . 0.0 110.998 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER 56.4 166.93 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.526 0.78 . . . . 0.0 109.298 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -63.76 124.03 20.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.982 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 2.5 p-80 -81.5 159.18 24.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.539 1.149 . . . . 0.0 109.605 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 3.6 pt-20 -100.44 172.09 7.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.257 -179.95 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 61.5 m-20 -42.92 -55.69 3.61 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.152 . . . . 0.0 109.27 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER 174.29 157.78 0.15 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.139 . . . . 0.0 109.293 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 14.9 tt0 -138.63 97.73 3.41 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.526 1.141 . . . . 0.0 110.307 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -62.2 170.41 2.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.141 . . . . 0.0 109.981 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . 160.73 156.22 8.13 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.515 1.134 . . . . 0.0 111.015 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 151.61 39.62 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.437 1.756 . . . . 0.0 110.979 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -46.54 163.37 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 0.0 110.002 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 84.7 p -129.25 -58.51 1.13 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 0.0 109.98 -179.947 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.936 0 O-C-N 124.481 1.113 . . . . 0.0 111.049 179.97 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.002 0 N-CA-C 111.023 -0.831 . . . . 0.0 111.023 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 8.2 t -164.56 -57.2 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 0.769 . . . . 0.0 110.032 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -58.92 163.53 3.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.106 . . . . 0.0 109.987 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 148.89 -145.27 13.43 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.538 1.149 . . . . 0.0 110.964 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 76.22 99.19 0.07 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 0.772 . . . . 0.0 109.996 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 66.7 p -179.75 135.95 0.12 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 110.004 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.601 ' O ' ' HB2' ' A' ' 8' ' ' ALA . . . -147.08 128.61 3.01 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.55 1.156 . . . . 0.0 110.971 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.601 ' HB2' ' O ' ' A' ' 7' ' ' GLY . . . 168.83 170.79 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 0.772 . . . . 0.0 109.308 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -116.27 139.9 49.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 109.338 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 171.77 128.13 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.468 1.105 . . . . 0.0 110.021 -179.966 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.852 HD23 ' HB2' ' A' ' 143' ' ' ASP . 0.2 OUTLIER 80.85 135.81 0.06 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 0.0 109.309 -179.959 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -130.73 -133.18 3.49 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.455 1.097 . . . . 0.0 111.065 179.948 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 25.7 t -156.04 124.23 5.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 0.759 . . . . 0.0 110.019 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 3.0 mt-30 -140.07 162.92 34.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 110.348 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 3.7 mttp -124.92 119.25 28.25 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.146 . . . . 0.0 109.359 179.96 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 91.62 97.08 1.29 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.518 1.136 . . . . 0.0 111.052 -179.95 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -117.71 -152.87 9.54 Favored Glycine 0 CA--C 1.53 1.024 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 -179.95 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.751 HG22 ' H ' ' A' ' 19' ' ' THR . 1.4 mt -119.43 -174.27 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.502 0.766 . . . . 0.0 109.304 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . 0.751 ' H ' HG22 ' A' ' 18' ' ' ILE . 0.0 OUTLIER 170.91 165.66 0.08 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 110.423 -179.95 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.452 ' HE2' ' CB ' ' A' ' 114' ' ' GLU . 8.1 ttpp -178.51 163.36 1.54 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.463 1.102 . . . . 0.0 109.308 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . . . . . . . . . 22.2 p-80 -154.61 166.07 34.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.561 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 144.68 158.69 7.73 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.559 1.162 . . . . 0.0 110.996 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' TRP . . . . . 0.546 ' CZ2' ' HG3' ' A' ' 63' ' ' GLU . 77.3 m95 -71.27 131.66 43.8 Favored 'General case' 0 C--N 1.324 -0.505 0 N-CA-C 108.014 -1.106 . . . . 0.0 108.014 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.568 ' HB3' ' CD1' ' A' ' 45' ' ' PHE . 2.5 tp -132.21 165.0 25.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.418 1.073 . . . . 0.0 109.285 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . 0.441 ' CE2' ' HB2' ' A' ' 42' ' ' ARG . 35.0 m-85 -116.74 111.62 20.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 110.983 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -81.2 154.13 26.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 109.306 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . -132.35 -124.45 2.55 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.474 1.109 . . . . 0.0 111.028 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . 0.458 ' CG ' ' NH1' ' A' ' 38' ' ' ARG . 40.5 t30 -169.6 -44.73 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.471 0.747 . . . . 0.0 109.313 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.408 ' SD ' ' OE1' ' A' ' 93' ' ' GLU . 0.1 OUTLIER 67.4 141.12 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.552 1.157 . . . . 0.0 111.0 179.983 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 41.8 t30 -179.99 175.22 0.83 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 109.271 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 9.7 m -45.1 -78.08 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.489 1.118 . . . . 0.0 109.984 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -52.01 149.49 5.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.544 1.153 . . . . 0.0 109.289 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.445 ' CG2' ' N ' ' A' ' 34' ' ' SER . 0.4 OUTLIER -80.32 -50.27 17.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.227 -179.947 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . 0.445 ' N ' ' CG2' ' A' ' 33' ' ' ILE . 0.2 OUTLIER -51.57 -21.17 2.34 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.485 1.115 . . . . 0.0 110.021 -179.995 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 60.7 t -93.2 -46.44 13.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.129 . . . . 0.0 109.309 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.535 ' CG2' HG11 ' A' ' 87' ' ' VAL . 0.4 OUTLIER -40.5 -41.32 1.41 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 110.385 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 0.6 ' HG2' HG12 ' A' ' 87' ' ' VAL . 2.3 mtt -70.0 -50.51 40.79 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 0.0 110.96 -179.928 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 38' ' ' ARG . . . . . 0.458 ' NH1' ' CG ' ' A' ' 28' ' ' ASN . 10.2 mmm-85 54.62 38.05 29.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.567 1.167 . . . . 0.0 110.31 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 6.0 m 60.97 71.27 0.57 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 110.008 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.657 ' HE1' HD13 ' A' ' 103' ' ' LEU . 1.4 m-30 -38.51 102.31 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 111.007 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.94 144.54 25.16 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.494 1.121 . . . . 0.0 109.321 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.441 ' HB2' ' CE2' ' A' ' 25' ' ' TYR . 0.5 OUTLIER -90.03 131.66 35.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 110.29 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 5.4 mtt-85 -149.72 153.88 37.63 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 110.294 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 44' ' ' PHE . . . . . 0.552 ' CE1' ' HG2' ' A' ' 63' ' ' GLU . 39.5 t80 -83.18 124.04 30.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.12 . . . . 0.0 111.005 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 45' ' ' PHE . . . . . 0.568 ' CD1' ' HB3' ' A' ' 24' ' ' LEU . 18.4 m-85 -109.53 114.48 28.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 111.025 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.609 ' ND1' HD12 ' A' ' 65' ' ' ILE . 1.7 t-160 -118.4 121.44 40.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.139 . . . . 0.0 109.626 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . 0.676 HD21 ' HD2' ' A' ' 55' ' ' TYR . 65.8 tp -81.05 137.44 36.03 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.496 1.122 . . . . 0.0 109.317 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 48' ' ' ILE . . . . . 0.421 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.1 OUTLIER -140.73 143.83 28.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.356 179.943 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . 0.589 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 50.8 tt0 -83.24 133.36 35.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 110.266 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.64 HD11 ' ND2' ' A' ' 56' ' ' ASN . 1.6 mm? -54.28 -170.44 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 109.287 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . 0.506 ' C ' ' O ' ' A' ' 50' ' ' LEU . . . -28.7 -52.35 0.12 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.506 1.129 . . . . 0.0 111.013 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 13.0 t0 175.51 70.46 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 0.778 . . . . 0.0 109.303 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 169.53 -88.02 0.09 OUTLIER Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.47 1.106 . . . . 0.0 110.982 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . 0.568 ' C ' HD23 ' A' ' 50' ' ' LEU . 11.3 p -62.25 169.07 3.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 0.789 . . . . 0.0 109.993 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 55' ' ' TYR . . . . . 0.676 ' HD2' HD21 ' A' ' 47' ' ' LEU . 2.0 m-85 -122.26 161.14 23.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.44 1.088 . . . . 0.0 111.03 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . 0.64 ' ND2' HD11 ' A' ' 50' ' ' LEU . 6.7 m-20 -149.29 129.93 14.05 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.524 1.14 . . . . 0.0 109.336 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 35.4 tp -92.24 103.63 16.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.541 1.151 . . . . 0.0 109.285 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . 0.404 ' ND2' HG21 ' A' ' 48' ' ' ILE . 2.9 m-20 -98.65 120.66 39.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 109.283 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 59' ' ' PHE . . . . . 0.561 ' CZ ' ' HA3' ' A' ' 71' ' ' GLY . 24.9 p90 -101.67 128.66 47.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.998 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 60' ' ' TYR . . . . . . . . . . . . . 56.0 m-85 -106.87 168.0 9.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.538 1.149 . . . . 0.0 110.955 -179.947 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 1.9 pttp -72.11 -32.28 66.82 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.13 . . . . 0.0 109.316 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 10.5 m-20 -140.5 173.83 11.12 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 63' ' ' GLU . . . . . 0.816 ' O ' HG23 ' A' ' 65' ' ' ILE . 35.3 mt-10 -52.91 -63.29 1.19 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 110.288 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.443 ' C ' ' O ' ' A' ' 63' ' ' GLU . 0.1 OUTLIER -37.55 102.28 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.132 . . . . 0.0 109.327 -179.987 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.816 HG23 ' O ' ' A' ' 63' ' ' GLU . 0.5 OUTLIER -95.91 -143.11 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.5 1.125 . . . . 0.0 109.27 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 6.8 t 77.02 -54.14 0.56 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.496 1.122 . . . . 0.0 109.991 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 34.8 mmtt -58.82 -168.6 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.517 1.136 . . . . 0.0 109.306 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 36.4 mt-10 -76.87 121.47 84.84 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 110.347 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 69' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 152.58 41.05 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.484 1.781 . . . . 0.0 110.961 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . 0.493 ' HB2' ' CD2' ' A' ' 59' ' ' PHE . 0.1 OUTLIER -59.35 -31.55 69.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.554 1.159 . . . . 0.0 109.266 -179.945 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.561 ' HA3' ' CZ ' ' A' ' 59' ' ' PHE . . . -178.35 170.16 42.13 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.505 1.128 . . . . 0.0 110.993 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -135.12 129.96 34.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 0.768 . . . . 0.0 109.981 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.898 HG22 HD23 ' A' ' 75' ' ' LEU . 18.0 mt -82.97 128.5 38.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.308 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -83.37 76.13 9.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 110.961 -179.955 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 75' ' ' LEU . . . . . 0.898 HD23 HG22 ' A' ' 73' ' ' ILE . 2.9 mt -51.14 -30.08 15.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.542 1.151 . . . . 0.0 109.301 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 10.7 t0 -60.87 -20.09 61.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 0.0 109.251 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . 0.447 ' O ' ' C ' ' A' ' 78' ' ' CYS . 12.0 m -105.22 -38.16 6.63 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.535 1.147 . . . . 0.0 110.007 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . 0.604 ' SG ' HD21 ' A' ' 123' ' ' LEU . 26.8 t -38.37 141.51 0.24 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.493 1.121 . . . . 0.0 108.344 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 2.0 mtp -97.02 -36.78 10.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.115 . . . . 0.0 111.046 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . 167.35 171.27 33.2 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.446 1.091 . . . . 0.0 110.997 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.405 HG11 ' HA ' ' A' ' 116' ' ' ILE . 16.5 t -102.75 140.32 21.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.464 0.744 . . . . 0.0 109.312 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 0.537 HG22 ' O ' ' A' ' 93' ' ' GLU . 30.8 m -117.74 164.36 14.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 0.0 109.298 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 27.7 mt-30 -99.44 120.64 39.95 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.475 1.109 . . . . 0.0 110.281 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 84' ' ' ASN . . . . . . . . . . . . . 1.9 t30 -123.04 88.24 2.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.548 1.155 . . . . 0.0 109.291 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 13.5 p30 -94.72 34.71 1.3 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.296 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 1.8 mppt? -101.52 -68.1 0.83 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.273 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . 0.6 HG12 ' HG2' ' A' ' 37' ' ' MET . 28.1 m -55.84 -58.41 5.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 0.0 109.25 -179.947 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 88' ' ' ARG . . . . . 0.57 ' N ' HG23 ' A' ' 87' ' ' VAL . 0.0 OUTLIER -130.18 147.03 51.86 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.13 . . . . 0.0 110.292 -179.977 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 2.6 mmt180 -49.28 -33.51 13.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 110.293 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 90' ' ' PHE . . . . . 0.441 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 21.8 m-85 -128.07 73.03 1.44 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 110.986 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 91' ' ' ALA . . . . . . . . . . . . . . . -133.02 129.94 38.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.507 1.129 . . . . 0.0 109.291 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . 0.584 ' CD1' ' O ' ' A' ' 104' ' ' LEU . 2.0 p90 -121.8 143.2 49.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.112 . . . . 0.0 110.991 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 93' ' ' GLU . . . . . 0.537 ' O ' HG22 ' A' ' 82' ' ' VAL . 10.4 tt0 -99.24 141.78 31.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.568 1.168 . . . . 0.0 110.296 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.817 HD11 HD23 ' A' ' 119' ' ' LEU . 1.9 mm? -100.59 107.11 18.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.278 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 11.6 mmtt -76.41 104.15 6.78 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.489 1.118 . . . . 0.0 109.325 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 96' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -91.52 168.61 11.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 111.01 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -102.62 -14.95 16.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 110.312 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -87.45 44.17 1.16 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.31 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 99' ' ' LYS . . . . . 0.492 ' O ' ' CB ' ' A' ' 100' ' ' SER . 0.7 OUTLIER 44.77 86.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 109.309 -179.991 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 100' ' ' SER . . . . . 0.492 ' CB ' ' O ' ' A' ' 99' ' ' LYS . 2.2 t 159.9 174.51 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.125 . . . . 0.0 109.998 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . 0.433 ' CB ' ' OE2' ' A' ' 93' ' ' GLU . 0.3 OUTLIER -164.68 138.86 5.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 109.97 -179.997 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . 0.637 ' HB2' HD23 ' A' ' 94' ' ' LEU . 42.5 m-85 -97.08 166.77 11.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 110.995 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 103' ' ' LEU . . . . . 0.657 HD13 ' HE1' ' A' ' 40' ' ' PHE . 0.4 OUTLIER -128.88 100.13 5.56 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.518 1.136 . . . . 0.0 109.3 -179.983 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . 0.584 ' O ' ' CD1' ' A' ' 92' ' ' PHE . 4.8 mp -103.85 122.55 45.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 109.283 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -127.14 134.81 50.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.324 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 106' ' ' ALA . . . . . 0.811 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -100.73 -179.65 4.14 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.577 1.173 . . . . 0.0 109.315 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 2.9 t0 -89.47 -28.88 19.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 109.296 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 70.5 m -129.92 155.01 46.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 110.023 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 109' ' ' GLU . . . . . 0.473 ' O ' ' N ' ' A' ' 113' ' ' GLU . 3.7 pt-20 -48.67 -49.5 37.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.575 1.172 . . . . 0.0 110.345 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.755 HG13 ' H ' ' A' ' 111' ' ' GLU . 2.2 p -51.9 -65.83 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.113 . . . . 0.0 109.299 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . 0.811 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 3.4 mt-10 -47.83 -25.42 1.28 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.446 1.091 . . . . 0.0 110.29 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 112' ' ' MET . . . . . 0.441 ' SD ' ' HA ' ' A' ' 90' ' ' PHE . 1.7 ttp -86.41 -33.36 20.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 111.007 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 113' ' ' GLU . . . . . 0.473 ' N ' ' O ' ' A' ' 109' ' ' GLU . 5.4 pt-20 -80.55 -37.46 31.4 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.141 . . . . 0.0 110.355 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 114' ' ' GLU . . . . . 0.452 ' CB ' ' HE2' ' A' ' 20' ' ' LYS . 3.5 mt-10 -48.76 -59.62 3.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 110.305 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 115' ' ' TRP . . . . . 0.466 ' O ' ' N ' ' A' ' 117' ' ' THR . 92.8 m95 -59.8 -54.79 42.1 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.565 1.166 . . . . 0.0 107.993 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 116' ' ' ILE . . . . . 0.45 ' C ' ' O ' ' A' ' 115' ' ' TRP . 3.6 mt -37.09 -32.68 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 109.266 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 117' ' ' THR . . . . . 0.587 ' O ' ' N ' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -86.44 -65.54 1.0 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 110.389 -179.986 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 118' ' ' ILE . . . . . 0.664 HG22 HD12 ' A' ' 119' ' ' LEU . 1.1 mp -40.09 -46.88 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.553 1.158 . . . . 0.0 109.268 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.817 HD23 HD11 ' A' ' 94' ' ' LEU . 4.4 mp -59.03 -69.43 0.2 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.311 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 120' ' ' ASN . . . . . 0.56 ' OD1' ' C ' ' A' ' 120' ' ' ASN . 21.9 p30 -56.4 -15.42 4.08 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 109.309 -179.957 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . 0.587 ' N ' ' O ' ' A' ' 117' ' ' THR . 10.9 tptt -72.19 -60.31 2.29 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.521 1.138 . . . . 0.0 109.291 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . 0.66 HD12 ' O ' ' A' ' 118' ' ' ILE . 3.2 mp -61.15 -41.06 87.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 0.0 109.314 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 123' ' ' LEU . . . . . 0.604 HD21 ' SG ' ' A' ' 78' ' ' CYS . 0.0 OUTLIER -52.0 -32.71 35.02 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 0.0 109.305 179.932 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -84.49 -33.14 23.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 0.0 110.281 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 125' ' ' LEU . . . . . 0.67 ' CD1' HD11 ' A' ' 18' ' ' ILE . 3.3 mt -72.84 -32.26 65.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 126' ' ' ASN . . . . . . . . . . . . . 1.2 m-20 -63.01 -32.82 74.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 127' ' ' PHE . . . . . . . . . . . . . 1.5 t80 -68.28 -38.23 81.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 111.001 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 6.0 mt-10 -82.65 -23.67 34.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 110.336 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 129' ' ' ALA . . . . . 0.436 ' HB1' ' OE2' ' A' ' 133' ' ' GLU . . . -71.53 -40.92 69.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 109.318 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -56.84 -45.36 82.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.123 . . . . 0.0 109.298 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 6.7 mmt -70.98 -23.87 62.29 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.442 1.089 . . . . 0.0 111.015 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 132' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -79.62 -38.22 34.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.0 110.311 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 133' ' ' GLU . . . . . 0.436 ' OE2' ' HB1' ' A' ' 129' ' ' ALA . 1.5 mt-10 -75.3 -34.29 61.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.478 1.111 . . . . 0.0 110.27 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -44.33 -47.99 9.61 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.289 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 135' ' ' ARG . . . . . 0.404 ' O ' ' C ' ' A' ' 136' ' ' ASN . 1.2 mmt-85 -95.7 -18.93 20.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.532 1.145 . . . . 0.0 110.298 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 136' ' ' ASN . . . . . 0.404 ' C ' ' O ' ' A' ' 135' ' ' ARG . 8.9 t-20 39.53 87.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 109.305 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . -72.8 62.41 1.61 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.554 1.158 . . . . 0.0 110.985 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 4.0 t70 -157.45 167.07 31.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 0.762 . . . . 0.0 109.323 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -75.78 75.1 2.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 109.972 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 140' ' ' HIS . . . . . 0.419 ' O ' ' CB ' ' A' ' 141' ' ' GLU . 6.3 m170 66.48 136.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.453 1.096 . . . . 0.0 109.575 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 141' ' ' GLU . . . . . 0.419 ' CB ' ' O ' ' A' ' 140' ' ' HIS . 0.3 OUTLIER 166.22 89.73 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 110.348 -179.984 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 4.1 m-20 -137.15 -175.21 3.97 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.131 . . . . 0.0 109.273 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 143' ' ' ASP . . . . . 0.852 ' HB2' HD23 ' A' ' 11' ' ' LEU . 1.7 t0 -158.8 -157.55 0.62 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.105 . . . . 0.0 109.274 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 2.0 pm0 -139.09 117.53 12.05 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.453 1.096 . . . . 0.0 110.261 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER 175.62 166.58 0.36 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 109.996 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . 96.72 96.89 1.87 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.479 1.112 . . . . 0.0 111.044 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -173.5 1.59 Allowed 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.522 1.801 . . . . 0.0 111.021 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -179.8 124.81 0.08 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.971 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 54.2 p -170.77 137.2 1.26 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 110.021 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.946 0 O-C-N 124.513 1.133 . . . . 0.0 111.03 179.982 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 N-CA-C 111.015 -0.834 . . . . 0.0 111.015 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.3 t -150.21 170.08 19.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.555 0.797 . . . . 0.0 109.975 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 22.8 p -111.02 -59.27 1.99 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.545 1.153 . . . . 0.0 109.981 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 89.32 138.68 6.87 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.535 1.147 . . . . 0.0 111.036 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 6.7 t -164.92 155.86 14.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 0.785 . . . . 0.0 109.995 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -166.27 151.75 8.48 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 1.12 . . . . 0.0 110.028 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -157.36 82.49 0.15 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.461 1.1 . . . . 0.0 110.968 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.567 ' O ' ' CE2' ' A' ' 127' ' ' PHE . . . -142.75 171.14 14.45 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.459 0.741 . . . . 0.0 109.328 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -73.07 152.44 41.24 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.476 1.11 . . . . 0.0 109.27 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -75.11 69.97 2.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 109.985 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 34.1 mt -120.82 163.28 18.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 109.307 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . 131.92 -148.99 19.27 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.534 1.146 . . . . 0.0 110.977 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -143.78 177.9 8.2 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 0.767 . . . . 0.0 109.96 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 14.9 mp0 -54.9 163.39 1.01 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 0.0 110.273 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 13.1 tttm -94.41 131.7 39.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.47 1.106 . . . . 0.0 109.321 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -156.28 -110.89 0.34 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.48 1.112 . . . . 0.0 111.016 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . . . . . . . . . . . -150.78 131.64 3.61 Favored Glycine 0 CA--C 1.53 1.022 0 N-CA-C 110.955 -0.858 . . . . 0.0 110.955 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.741 HG22 ' H ' ' A' ' 19' ' ' THR . 1.5 mt -120.15 -172.92 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.528 0.781 . . . . 0.0 109.281 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . 0.741 ' H ' HG22 ' A' ' 18' ' ' ILE . 0.0 OUTLIER 169.87 167.05 0.06 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 110.426 179.977 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.538 ' HG2' ' CH2' ' A' ' 115' ' ' TRP . 0.0 OUTLIER 179.22 144.48 0.15 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 0.0 109.321 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' HIS . . . . . 0.807 ' CD2' ' CZ ' ' A' ' 44' ' ' PHE . 0.1 OUTLIER -150.22 145.31 26.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.128 . . . . 0.0 109.595 -179.981 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . 170.56 175.34 39.22 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.483 1.114 . . . . 0.0 110.992 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' TRP . . . . . 0.453 ' HB3' ' CD ' ' A' ' 42' ' ' ARG . 74.2 m95 -96.43 106.64 18.91 Favored 'General case' 0 C--N 1.324 -0.506 0 N-CA-C 108.05 -1.092 . . . . 0.0 108.05 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.853 HD11 ' CD1' ' A' ' 115' ' ' TRP . 8.4 mt -103.0 -177.07 3.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 109.296 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . 0.819 ' HB2' ' HB3' ' A' ' 105' ' ' ALA . 18.3 m-85 -124.42 94.11 4.11 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 110.96 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -77.71 155.56 31.2 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.128 . . . . 0.0 109.301 179.955 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 179.3 -174.16 46.08 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.503 1.127 . . . . 0.0 111.037 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 2.6 p-10 -124.26 132.13 53.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.546 0.792 . . . . 0.0 109.289 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -69.17 167.77 15.46 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.13 . . . . 0.0 110.983 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER 172.76 136.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 1.139 . . . . 0.0 109.298 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 14.1 m -40.89 -64.18 0.57 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.987 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -56.22 107.6 0.38 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.471 1.107 . . . . 0.0 109.32 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.729 HD13 ' HG3' ' A' ' 37' ' ' MET . 0.3 OUTLIER -51.82 -30.28 11.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.319 -179.989 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -63.1 -31.69 72.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.102 . . . . 0.0 110.024 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 52.8 t -94.25 -44.55 13.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.109 . . . . 0.0 109.351 179.955 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.845 HG21 HG12 ' A' ' 87' ' ' VAL . 0.4 OUTLIER -41.24 -53.2 3.25 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.133 . . . . 0.0 110.435 179.963 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' MET . . . . . 0.729 ' HG3' HD13 ' A' ' 33' ' ' ILE . 11.2 mtm -60.94 -46.44 90.7 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.13 . . . . 0.0 110.977 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 38' ' ' ARG . . . . . 0.403 ' O ' ' C ' ' A' ' 39' ' ' SER . 3.2 mmm180 46.28 65.75 1.12 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.139 . . . . 0.0 110.307 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . 0.419 ' O ' ' C ' ' A' ' 40' ' ' PHE . 75.5 m 38.91 57.24 1.92 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.525 1.141 . . . . 0.0 109.99 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.593 ' CE2' ' HA ' ' A' ' 37' ' ' MET . 1.1 m-85 -36.04 103.82 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.14 . . . . 0.0 110.998 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.439 ' O ' ' HA ' ' A' ' 25' ' ' TYR . 0.0 OUTLIER -91.74 164.19 13.81 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.137 . . . . 0.0 109.31 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.453 ' CD ' ' HB3' ' A' ' 23' ' ' TRP . 0.0 OUTLIER -114.93 136.3 53.26 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 1.1 . . . . 0.0 110.304 179.979 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . 0.408 ' O ' ' HA ' ' A' ' 23' ' ' TRP . 0.0 OUTLIER -149.02 164.2 35.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 110.303 -179.989 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 44' ' ' PHE . . . . . 0.807 ' CZ ' ' CD2' ' A' ' 21' ' ' HIS . 4.2 t80 -90.87 130.35 36.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 110.999 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 45' ' ' PHE . . . . . 0.626 ' O ' ' CD2' ' A' ' 21' ' ' HIS . 16.5 m-85 -107.25 119.39 39.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.539 1.149 . . . . 0.0 110.998 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 46' ' ' HIS . . . . . 0.626 ' CD2' ' CE1' ' A' ' 21' ' ' HIS . 14.3 t-160 -101.01 143.55 31.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.135 . . . . 0.0 109.571 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . 0.461 HD23 ' HA ' ' A' ' 19' ' ' THR . 14.7 tp -117.26 126.96 53.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.281 -179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 48' ' ' ILE . . . . . 0.425 HG13 ' N ' ' A' ' 49' ' ' GLN . 0.0 OUTLIER -142.14 148.86 19.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 109.334 179.993 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . 0.574 ' HB2' ' CE1' ' A' ' 55' ' ' TYR . 40.6 tt0 -96.32 121.25 37.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 110.316 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.664 HD21 ' CG ' ' A' ' 56' ' ' ASN . 1.6 mm? -57.49 169.23 0.68 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.115 . . . . 0.0 109.317 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . -81.58 62.27 4.52 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.521 1.138 . . . . 0.0 111.008 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 3.5 t0 -166.05 -47.16 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 0.779 . . . . 0.0 109.305 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 156.71 -35.38 0.58 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.485 1.116 . . . . 0.0 110.995 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 5.6 m -64.21 162.55 14.35 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 0.761 . . . . 0.0 110.036 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 55' ' ' TYR . . . . . 0.834 ' HB2' HG21 ' A' ' 122' ' ' ILE . 3.6 m-85 -118.1 147.78 42.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 111.016 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 56' ' ' ASN . . . . . 0.664 ' CG ' HD21 ' A' ' 50' ' ' LEU . 8.6 m-20 -129.41 126.03 37.88 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.453 1.096 . . . . 0.0 109.314 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.538 HD11 ' CZ3' ' A' ' 115' ' ' TRP . 19.2 tp -92.04 100.9 13.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.154 . . . . 0.0 109.296 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . 0.402 ' O ' ' N ' ' A' ' 46' ' ' HIS . 21.9 m-20 -103.62 123.76 47.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.549 1.155 . . . . 0.0 109.299 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 59' ' ' PHE . . . . . 0.521 ' CE2' ' HB2' ' A' ' 70' ' ' LYS . 37.3 p90 -107.68 142.12 38.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 110.994 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 60' ' ' TYR . . . . . 0.52 ' CZ ' ' HB ' ' A' ' 65' ' ' ILE . 6.8 m-85 -119.23 174.12 6.53 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 110.99 -179.96 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 5.2 ptmt -76.17 -33.84 59.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 0.0 109.274 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 62' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -132.21 168.92 17.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.252 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 63' ' ' GLU . . . . . 0.572 ' HA ' ' CD2' ' A' ' 44' ' ' PHE . 1.3 mt-10 -59.66 -34.23 72.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 110.299 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 19.0 mttm -65.99 92.04 0.16 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.0 109.252 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.52 ' HB ' ' CZ ' ' A' ' 60' ' ' TYR . 0.3 OUTLIER -83.89 -140.07 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 109.296 179.962 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 6.6 t 76.47 -55.29 0.58 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.471 1.107 . . . . 0.0 110.013 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 67' ' ' LYS . . . . . . . . . . . . . 14.7 mttt -60.5 -169.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 109.363 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 35.6 mt-10 -70.9 119.59 74.12 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 110.24 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 69' ' ' PRO . . . . . 0.436 ' HB3' ' CZ ' ' A' ' 60' ' ' TYR . 18.4 Cg_endo -74.99 160.03 40.68 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.48 1.779 . . . . 0.0 111.019 179.941 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . 0.521 ' HB2' ' CE2' ' A' ' 59' ' ' PHE . 0.0 OUTLIER -68.24 -33.09 73.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.124 . . . . 0.0 109.291 179.999 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . . . . . . . . . . . -179.28 -150.88 9.27 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.505 1.128 . . . . 0.0 111.029 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 72' ' ' SER . . . . . 0.43 ' HA ' ' O ' ' A' ' 57' ' ' LEU . 17.9 t -169.26 171.28 8.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 0.768 . . . . 0.0 109.981 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.856 HG22 HD23 ' A' ' 75' ' ' LEU . 22.5 mt -125.97 103.56 11.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 109.266 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 74' ' ' PHE . . . . . . . . . . . . . 9.8 m-85 -63.67 77.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 111.011 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 75' ' ' LEU . . . . . 0.856 HD23 HG22 ' A' ' 73' ' ' ILE . 8.0 mt -52.12 -20.97 2.84 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.294 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 76' ' ' ASP . . . . . . . . . . . . . 36.4 t0 -64.8 -22.83 67.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 109.314 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 77' ' ' SER . . . . . . . . . . . . . 58.0 m -105.95 -36.37 7.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.561 1.163 . . . . 0.0 109.96 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 78' ' ' CYS . . . . . 0.517 ' HB3' HD11 ' A' ' 123' ' ' LEU . 2.3 t -43.24 127.63 4.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 0.0 108.304 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 79' ' ' MET . . . . . . . . . . . . . 6.4 mtp -86.01 -38.14 18.21 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 111.006 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . 0.6 ' HA2' HD23 ' A' ' 123' ' ' LEU . . . 174.85 -179.96 45.81 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.512 1.132 . . . . 0.0 110.992 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.509 HG21 ' HB2' ' A' ' 119' ' ' LEU . 15.9 t -110.38 130.5 63.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.536 0.786 . . . . 0.0 109.298 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 0.573 HG22 ' O ' ' A' ' 93' ' ' GLU . 29.1 m -106.34 167.95 3.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 6.4 mt-30 -109.63 132.4 54.17 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.574 1.171 . . . . 0.0 110.31 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 84' ' ' ASN . . . . . 0.493 ' O ' ' CB ' ' A' ' 85' ' ' ASN . 13.6 m-20 -119.91 -88.18 0.62 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 109.277 -179.965 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . 0.493 ' CB ' ' O ' ' A' ' 84' ' ' ASN . 2.7 t-20 81.58 -52.23 0.27 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 109.294 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 9.0 mmmt -42.84 -27.46 0.18 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 0.0 109.27 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . 0.845 HG12 HG21 ' A' ' 36' ' ' THR . 12.1 m -81.0 -55.46 8.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.487 1.117 . . . . 0.0 109.305 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 88' ' ' ARG . . . . . 0.574 ' N ' HG23 ' A' ' 87' ' ' VAL . 27.6 ttm-85 -150.37 144.11 25.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 110.277 -179.955 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 9.4 mtt180 -43.05 107.76 0.09 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 110.266 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 90' ' ' PHE . . . . . 0.442 ' HA ' ' SD ' ' A' ' 112' ' ' MET . 13.1 m-85 67.79 73.8 0.31 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.984 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 91' ' ' ALA . . . . . 0.4 ' O ' ' HB2' ' A' ' 84' ' ' ASN . . . -130.64 133.63 46.3 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.452 1.095 . . . . 0.0 109.299 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . 0.585 ' CE2' ' HB3' ' A' ' 104' ' ' LEU . 0.6 OUTLIER -126.43 141.7 51.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.148 . . . . 0.0 110.989 -179.984 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 93' ' ' GLU . . . . . 0.573 ' O ' HG22 ' A' ' 82' ' ' VAL . 1.2 tt0 -98.99 143.04 29.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 110.319 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.926 ' CD1' HD23 ' A' ' 119' ' ' LEU . 3.0 mm? -101.08 107.74 19.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.125 . . . . 0.0 109.311 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 20.6 mmtt -76.78 114.7 15.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 96' ' ' MET . . . . . 0.505 ' SD ' ' CE2' ' A' ' 102' ' ' TYR . 0.7 OUTLIER -100.08 149.15 23.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 110.979 -179.992 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 97' ' ' GLN . . . . . . . . . . . . . 1.2 pt20 -65.04 -14.88 61.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.103 . . . . 0.0 110.338 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 98' ' ' ASP . . . . . 0.428 ' O ' ' HB2' ' A' ' 99' ' ' LYS . 0.3 OUTLIER -91.14 24.14 2.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.438 1.086 . . . . 0.0 109.314 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 99' ' ' LYS . . . . . 0.428 ' HB2' ' O ' ' A' ' 98' ' ' ASP . 0.1 OUTLIER 75.05 -55.39 0.65 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.301 179.996 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 100' ' ' SER . . . . . 0.411 ' O ' ' HB2' ' A' ' 96' ' ' MET . 14.7 m -44.82 169.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.961 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 101' ' ' SER . . . . . 0.439 ' HA ' ' O ' ' A' ' 94' ' ' LEU . 0.3 OUTLIER -165.43 138.77 4.5 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.509 1.131 . . . . 0.0 109.995 179.977 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 102' ' ' TYR . . . . . 0.579 ' CD2' HG12 ' A' ' 73' ' ' ILE . 30.0 m-85 -88.94 162.01 16.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 111.023 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 103' ' ' LEU . . . . . 0.406 HD12 ' HA ' ' A' ' 103' ' ' LEU . 7.1 tp -119.1 94.97 4.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 0.0 109.296 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . 0.585 ' HB3' ' CE2' ' A' ' 92' ' ' PHE . 5.1 mp -93.92 156.68 16.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.545 1.153 . . . . 0.0 109.261 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . 0.819 ' HB3' ' HB2' ' A' ' 25' ' ' TYR . . . -163.19 137.06 5.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 1.136 . . . . 0.0 109.308 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 106' ' ' ALA . . . . . 0.894 ' HB1' ' HB3' ' A' ' 111' ' ' GLU . . . -105.93 174.79 5.73 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.314 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 107' ' ' ASP . . . . . . . . . . . . . 16.9 m-20 -84.57 -28.37 26.63 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.304 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 108' ' ' SER . . . . . . . . . . . . . 69.1 m -135.96 156.7 48.36 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.488 1.118 . . . . 0.0 109.983 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 109' ' ' GLU . . . . . 0.465 ' O ' ' N ' ' A' ' 113' ' ' GLU . 5.1 tt0 -45.25 -51.26 11.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 110.311 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 110' ' ' VAL . . . . . 0.677 HG13 ' H ' ' A' ' 111' ' ' GLU . 2.7 p -51.24 -62.73 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . 0.894 ' HB3' ' HB1' ' A' ' 106' ' ' ALA . 5.1 mt-10 -51.44 -21.94 2.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.109 . . . . 0.0 110.271 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 112' ' ' MET . . . . . 0.445 ' HB2' ' HB3' ' A' ' 106' ' ' ALA . 3.1 ttp -89.92 -31.91 17.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 0.0 110.992 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 113' ' ' GLU . . . . . 0.465 ' N ' ' O ' ' A' ' 109' ' ' GLU . 6.5 pt-20 -82.38 -36.8 26.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 110.342 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 114' ' ' GLU . . . . . . . . . . . . . 2.6 mt-10 -51.05 -58.08 7.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 110.289 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 115' ' ' TRP . . . . . 0.853 ' CD1' HD11 ' A' ' 24' ' ' LEU . 93.2 m95 -62.69 -55.83 23.26 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.009 -1.108 . . . . 0.0 108.009 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 116' ' ' ILE . . . . . 0.471 ' HA ' HG11 ' A' ' 81' ' ' VAL . 3.2 mt -36.04 -34.88 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.493 1.12 . . . . 0.0 109.324 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 117' ' ' THR . . . . . 0.589 ' O ' ' N ' ' A' ' 121' ' ' LYS . 0.9 OUTLIER -81.34 -67.17 0.8 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.441 1.088 . . . . 0.0 110.382 -179.992 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 118' ' ' ILE . . . . . 0.782 ' O ' HD12 ' A' ' 122' ' ' ILE . 1.1 mp -38.63 -53.3 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.5 1.125 . . . . 0.0 109.297 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 119' ' ' LEU . . . . . 0.926 HD23 ' CD1' ' A' ' 94' ' ' LEU . 2.7 mp -51.25 -65.89 0.48 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 120' ' ' ASN . . . . . 0.601 ' OD1' ' C ' ' A' ' 120' ' ' ASN . 16.3 p30 -62.26 -10.81 11.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 109.297 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . 0.589 ' N ' ' O ' ' A' ' 117' ' ' THR . 0.7 OUTLIER -73.22 -58.69 3.13 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.141 . . . . 0.0 109.338 179.938 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 122' ' ' ILE . . . . . 0.834 HG21 ' HB2' ' A' ' 55' ' ' TYR . 5.1 mp -66.04 -30.42 49.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 109.305 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 123' ' ' LEU . . . . . 0.6 HD23 ' HA2' ' A' ' 80' ' ' GLY . 0.0 OUTLIER -63.24 -54.22 40.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.388 179.94 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 124' ' ' GLN . . . . . . . . . . . . . 4.9 mt-30 -66.89 -34.0 76.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.322 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 125' ' ' LEU . . . . . 0.58 ' CD2' HD11 ' A' ' 18' ' ' ILE . 6.2 mp -72.2 -38.63 69.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.138 . . . . 0.0 109.289 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 126' ' ' ASN . . . . . 0.435 ' N ' ' O ' ' A' ' 122' ' ' ILE . 1.3 m-20 -53.22 -33.96 55.05 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 0.0 109.332 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 127' ' ' PHE . . . . . 0.567 ' CE2' ' O ' ' A' ' 8' ' ' ALA . 9.6 t80 -67.09 -48.0 69.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 111.029 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 128' ' ' GLU . . . . . . . . . . . . . 8.2 mt-10 -71.54 -25.82 62.39 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.425 1.078 . . . . 0.0 110.307 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 129' ' ' ALA . . . . . . . . . . . . . . . -69.18 -26.12 64.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.135 . . . . 0.0 109.293 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 130' ' ' ALA . . . . . . . . . . . . . . . -76.36 -44.56 35.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 131' ' ' MET . . . . . . . . . . . . . 13.8 mmt -68.83 -17.66 64.04 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.118 . . . . 0.0 110.99 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 132' ' ' GLN . . . . . 0.483 ' O ' ' CG ' ' A' ' 135' ' ' ARG . 9.8 mt-30 -78.83 -32.41 46.15 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.098 . . . . 0.0 110.303 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 133' ' ' GLU . . . . . . . . . . . . . 2.0 mm-40 -92.1 -39.35 11.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 110.289 -179.965 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 134' ' ' LYS . . . . . . . . . . . . . 20.7 mttt -48.28 -47.6 36.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.343 179.951 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 135' ' ' ARG . . . . . 0.483 ' CG ' ' O ' ' A' ' 132' ' ' GLN . 0.0 OUTLIER -45.27 -25.52 0.39 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 110.286 179.997 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 136' ' ' ASN . . . . . . . . . . . . . 12.6 t-20 -117.89 81.63 1.7 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.558 1.161 . . . . 0.0 109.276 -179.948 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 137' ' ' GLY . . . . . . . . . . . . . . . 150.05 -50.76 0.54 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.479 1.112 . . . . 0.0 111.037 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 138' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -126.2 169.26 13.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.527 0.78 . . . . 0.0 109.276 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 139' ' ' SER . . . . . . . . . . . . . 11.7 m -77.33 119.86 21.55 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 110.049 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 140' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 174.76 114.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.564 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 141' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -114.4 176.75 4.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.566 1.166 . . . . 0.0 110.321 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 142' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 177.73 151.15 0.22 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.533 1.146 . . . . 0.0 109.291 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 143' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -87.14 171.92 10.32 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 109.312 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 144' ' ' GLU . . . . . . . . . . . . . 3.8 tt0 -154.65 129.81 9.61 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.096 . . . . 0.0 110.294 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 145' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -61.51 178.35 0.31 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.453 1.095 . . . . 0.0 110.006 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 146' ' ' GLY . . . . . . . . . . . . . . . -106.17 104.19 2.2 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.486 1.116 . . . . 0.0 111.01 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 147' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -178.41 4.15 Favored 'Trans proline' 0 C--N 1.359 1.123 0 O-C-N 124.53 1.805 . . . . 0.0 111.007 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 148' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -129.85 125.71 36.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.966 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 149' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -72.86 143.54 47.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.439 1.087 . . . . 0.0 109.946 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 150' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 O-C-N 124.473 1.108 . . . . 0.0 111.026 179.989 . . . . . . . . 0 0 . 1 stop_ save_