data_2py1_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 2py1 _Structure_validation_residue.Date_analyzed 2016-10-08 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 ' 6' ' ' SER . . . . . . . . . . . . . 18.8 t . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.987 -0.375 . . . . 0.0 109.987 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -142.38 -166.66 11.07 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.556 1.16 . . . . 0.0 111.032 179.95 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -134.65 141.33 46.55 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.505 0.768 . . . . 0.0 109.376 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' TYR . . . . . . . . . . . . . 11.1 m-85 -139.57 138.67 36.43 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.494 1.121 . . . . 0.0 111.003 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 11.5 tt0 -109.65 135.99 49.72 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.563 1.165 . . . . 0.0 110.322 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.46 ' C ' ' CD2' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -48.99 143.16 5.81 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.465 1.103 . . . . 0.0 109.279 -179.957 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -124.23 -74.99 0.6 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 0.0 110.283 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 15.4 m -124.81 150.82 45.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.437 1.086 . . . . 0.0 110.01 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -145.01 153.92 41.99 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.58 1.175 . . . . 0.0 110.357 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.3 mt-10 -117.66 124.6 48.95 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.518 1.136 . . . . 0.0 110.355 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . 0.433 ' HB3' ' CB ' ' A' ' 19' ' ' ALA . 5.6 m-80 42.84 74.83 0.1 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.529 1.143 . . . . 0.0 109.349 -179.925 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . 0.62 ' CD1' ' N ' ' A' ' 18' ' ' GLU . 41.6 p90 -77.44 -46.54 22.27 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 110.98 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.62 ' N ' ' CD1' ' A' ' 17' ' ' PHE . 4.4 pt-20 -64.54 -23.77 67.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.456 1.098 . . . . 0.0 110.326 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . 0.433 ' CB ' ' HB3' ' A' ' 16' ' ' ASN . . . -59.4 -40.42 86.56 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.428 1.08 . . . . 0.0 109.299 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' PHE . . . . . 0.487 ' CD1' ' CE1' ' A' ' 122' ' ' PHE . 14.9 t80 -64.91 -26.17 68.2 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.14 . . . . 0.0 111.037 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' MET . . . . . 0.465 ' CB ' HG12 ' A' ' 31' ' ' ILE . 0.0 OUTLIER -81.69 -37.99 26.51 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.526 1.141 . . . . 0.0 111.017 179.968 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.07 -27.75 65.9 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.461 1.101 . . . . 0.0 109.369 179.926 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.5 -36.05 81.77 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.14 . . . . 0.0 109.27 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 46.0 pt -88.54 -23.81 6.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 109.306 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 99.11 52.22 1.27 Allowed Glycine 0 CA--C 1.531 1.089 0 O-C-N 124.545 1.153 . . . . 0.0 110.977 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 1.1 tp -104.98 142.03 23.79 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.612 0.831 . . . . 0.0 109.261 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 -180.0 5.53 Favored 'Trans proline' 0 C--N 1.361 1.225 0 O-C-N 124.426 1.75 . . . . 0.0 110.983 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 1.8 pt-20 -76.48 -23.16 53.78 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.421 1.076 . . . . 0.0 110.284 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 22.1 mt-10 -62.8 -48.18 80.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 110.278 179.935 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 14.9 mt -71.78 -37.59 70.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.275 -179.937 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . 0.465 HG12 ' CB ' ' A' ' 21' ' ' MET . 45.9 mt -67.27 -41.36 86.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 109.26 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 29.6 mt-30 -71.72 -26.85 62.65 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.476 1.11 . . . . 0.0 110.243 -179.904 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 12.0 mttt -75.68 -52.19 11.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.269 -179.939 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -59.53 -37.53 92.29 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.478 1.112 . . . . 0.0 111.003 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -65.63 -23.07 66.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 0.785 . . . . 0.0 109.278 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 9.2 t0 -87.32 -9.45 54.88 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.924 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 6.6 mm -112.57 134.39 55.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.135 . . . . 0.0 109.296 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.2 pttt -74.65 134.83 41.98 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.526 1.141 . . . . 0.0 109.357 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -91.8 93.45 1.82 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.548 1.155 . . . . 0.0 111.025 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' VAL . . . . . . . . . . . . . 94.2 t -111.16 128.94 67.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.489 0.758 . . . . 0.0 109.305 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 3.0 m -120.47 120.4 35.78 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 109.922 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 2.6 mt-10 -93.35 140.65 29.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 0.0 110.28 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 43' ' ' ILE . . . . . . . . . . . . . 25.8 mt -115.4 127.09 73.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 0.0 109.357 179.918 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . 0.518 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 24.6 t -116.17 136.22 53.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 0.0 109.318 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.552 ' HB2' ' CE2' ' A' ' 50' ' ' PHE . 1.9 pp0? -129.96 144.45 51.33 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.519 1.137 . . . . 0.0 110.274 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -154.82 87.24 1.14 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.552 1.157 . . . . 0.0 109.351 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 71.82 -65.74 1.14 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.469 1.105 . . . . 0.0 111.032 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . 0.587 ' O ' ' CD1' ' A' ' 50' ' ' PHE . 0.0 OUTLIER -142.22 -46.98 0.34 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.422 0.719 . . . . 0.0 109.326 179.99 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 49' ' ' HIS . . . . . . . . . . . . . 3.1 p80 -71.12 130.43 41.48 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.47 1.106 . . . . 0.0 109.62 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 50' ' ' PHE . . . . . 0.587 ' CD1' ' O ' ' A' ' 48' ' ' LYS . 94.8 m-85 -116.05 134.91 54.45 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.489 1.118 . . . . 0.0 111.006 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 51' ' ' LYS . . . . . 0.518 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 0.1 OUTLIER -92.83 137.2 32.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 0.0 109.285 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -114.33 158.49 21.39 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.439 1.087 . . . . 0.0 111.051 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 53' ' ' THR . . . . . 0.401 HG23 ' CG1' ' A' ' 60' ' ' VAL . 6.0 m -136.87 141.73 42.79 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 6.1 mt -123.62 116.28 47.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 30.9 m -104.18 69.12 0.92 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 110.448 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -81.61 56.68 3.07 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 57' ' ' GLY . . . . . 0.421 ' O ' ' CB ' ' A' ' 58' ' ' SER . . . 92.9 63.52 1.1 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.539 1.149 . . . . 0.0 110.992 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 58' ' ' SER . . . . . 0.421 ' CB ' ' O ' ' A' ' 57' ' ' GLY . 0.1 OUTLIER 79.18 -61.36 0.34 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.463 0.743 . . . . 0.0 110.074 -179.926 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . 0.401 ' C ' ' O ' ' A' ' 58' ' ' SER . 0.0 OUTLIER -40.39 139.57 0.75 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.3 179.926 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . 0.401 ' CG1' HG23 ' A' ' 53' ' ' THR . 0.0 OUTLIER -123.65 152.71 29.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.453 1.096 . . . . 0.0 109.251 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 96.2 mt -124.51 132.26 71.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.299 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -103.03 118.74 37.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.435 1.084 . . . . 0.0 110.291 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -155.71 143.7 19.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 109.326 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 64' ' ' GLU . . . . . . . . . . . . . 8.0 pt-20 -115.15 138.39 50.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.152 . . . . 0.0 110.329 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 65' ' ' PHE . . . . . 0.603 ' CE1' ' CG2' ' A' ' 85' ' ' VAL . 17.9 t80 -129.99 146.93 51.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.972 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 3.0 m -118.58 138.45 52.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 110.385 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 67' ' ' VAL . . . . . . . . . . . . . 1.7 t -80.82 154.45 4.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.315 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 88.79 -23.12 18.26 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.572 1.17 . . . . 0.0 111.01 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . 0.419 ' HG3' ' N ' ' A' ' 70' ' ' GLU . 5.5 tt0 -124.25 140.92 52.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.464 0.743 . . . . 0.0 110.252 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . 0.419 ' N ' ' HG3' ' A' ' 69' ' ' GLU . 1.6 tt0 -83.17 130.38 35.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 110.243 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 71' ' ' CYS . . . . . 0.49 ' HB2' ' CE2' ' A' ' 65' ' ' PHE . 84.5 m -120.68 172.27 7.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.553 1.158 . . . . 0.0 108.276 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 9.8 pt-20 -122.55 121.96 37.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 110.354 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -119.12 135.81 54.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 109.286 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 27.9 tt0 -75.94 112.2 12.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 0.0 110.292 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 75' ' ' THR . . . . . . . . . . . . . 34.2 p -60.15 -168.6 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 0.0 110.413 179.948 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 15.2 ptp -89.87 -4.31 57.63 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.501 1.126 . . . . 0.0 111.008 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 98.2 m -98.11 10.8 39.61 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.492 1.12 . . . . 0.0 110.434 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 71.05 25.24 76.09 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.461 1.1 . . . . 0.0 110.986 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -109.88 151.97 26.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.426 0.721 . . . . 0.0 110.327 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 1.2 mtpt -109.16 116.16 31.39 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.454 1.096 . . . . 0.0 109.299 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 34.6 m -120.81 146.13 26.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 0.0 109.244 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.95 110.9 23.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 109.249 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 1.5 p -105.78 153.4 21.94 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.458 1.099 . . . . 0.0 110.406 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 2.8 p -127.89 146.65 33.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 109.383 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 85' ' ' VAL . . . . . 0.603 ' CG2' ' CE1' ' A' ' 65' ' ' PHE . 58.7 t -119.55 118.18 56.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.452 1.095 . . . . 0.0 109.323 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 22.7 tt0 -116.61 146.24 42.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.427 1.079 . . . . 0.0 110.295 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -120.34 133.58 55.42 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.561 1.163 . . . . 0.0 109.281 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -147.71 97.58 2.84 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.497 1.123 . . . . 0.0 110.275 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 128.1 -145.69 16.18 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.515 1.134 . . . . 0.0 110.986 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 33.2 m-20 -109.16 -22.38 12.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 0.785 . . . . 0.0 109.315 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 44.7 m-20 -158.71 68.53 0.46 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 9.4 tttt -147.35 127.63 13.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.148 . . . . 0.0 109.302 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 93' ' ' LEU . . . . . 0.417 ' CD2' HG12 ' A' ' 85' ' ' VAL . 3.0 tt -119.11 125.95 50.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.122 . . . . 0.0 109.325 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 21.8 t -119.54 116.88 52.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.574 1.171 . . . . 0.0 109.267 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -134.03 147.42 50.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.431 1.082 . . . . 0.0 110.429 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 96' ' ' THR . . . . . . . . . . . . . 1.7 m -121.37 157.91 29.44 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 110.425 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 97' ' ' PHE . . . . . 0.478 ' CB ' ' HB ' ' A' ' 100' ' ' ILE . 0.2 OUTLIER -112.18 171.94 7.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.604 1.19 . . . . 0.0 110.982 -179.951 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 98' ' ' LYS . . . . . 0.469 ' C ' ' O ' ' A' ' 97' ' ' PHE . 0.0 OUTLIER -34.8 -44.17 0.21 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.336 179.94 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 99' ' ' ASN . . . . . 0.415 ' N ' ' HD2' ' A' ' 98' ' ' LYS . 3.0 t-20 -159.17 38.76 0.21 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.276 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 100' ' ' ILE . . . . . 0.478 ' HB ' ' CB ' ' A' ' 97' ' ' PHE . 28.1 mt -136.33 120.68 25.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 15.4 pttt -85.33 118.59 24.97 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.546 1.154 . . . . 0.0 109.341 179.923 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -121.22 135.68 55.1 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.513 1.133 . . . . 0.0 110.025 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 63.5 t -123.55 120.98 61.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.42 1.075 . . . . 0.0 109.313 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -108.37 139.11 43.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.406 1.066 . . . . 0.0 110.354 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 14.1 tt0 -144.9 160.5 41.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 110.273 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -118.89 121.72 40.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 109.332 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 3.1 m120 -137.79 96.34 3.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.426 1.079 . . . . 0.0 109.315 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 59.75 -115.81 8.07 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.544 1.153 . . . . 0.0 110.996 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 4.4 m-20 -113.55 15.94 18.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.449 0.735 . . . . 0.0 109.316 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 110' ' ' ILE . . . . . 0.427 ' CG2' HG21 ' A' ' 125' ' ' ILE . 19.6 mm -117.94 129.28 74.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.516 1.135 . . . . 0.0 109.277 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 51.2 mt -113.58 124.97 70.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.14 . . . . 0.0 109.294 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 24.6 m -105.25 120.12 40.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.556 1.16 . . . . 0.0 110.408 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 7.3 m120 -109.44 140.33 43.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.317 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -116.09 128.44 55.68 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.545 1.153 . . . . 0.0 110.408 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 6.2 mtt -146.13 141.58 27.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.414 1.071 . . . . 0.0 111.007 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 5.0 t -125.41 115.97 21.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.595 1.185 . . . . 0.0 110.396 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 117' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -144.14 136.82 26.99 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.632 1.208 . . . . 0.0 109.285 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 54.17 28.9 43.51 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.585 1.178 . . . . 0.0 111.005 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 119' ' ' ASP . . . . . . . . . . . . . 2.0 t0 72.57 6.38 5.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 0.761 . . . . 0.0 109.239 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 120' ' ' ILE . . . . . . . . . . . . . 12.2 mt -105.28 123.28 59.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.525 1.141 . . . . 0.0 109.345 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 8.6 p -117.93 130.76 72.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.445 1.091 . . . . 0.0 109.324 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 122' ' ' PHE . . . . . 0.487 ' CE1' ' CD1' ' A' ' 20' ' ' PHE . 1.7 p90 -137.11 153.41 50.54 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.141 . . . . 0.0 110.988 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 47.2 mtmt -112.52 152.9 28.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.15 . . . . 0.0 109.309 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -120.61 138.39 53.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.561 1.163 . . . . 0.0 110.269 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 125' ' ' ILE . . . . . 0.427 HG21 ' CG2' ' A' ' 110' ' ' ILE . 4.1 mt -123.24 137.26 57.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.469 1.105 . . . . 0.0 109.295 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 59.6 p -146.4 133.56 20.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 109.951 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 26.5 ttpt -99.35 162.93 12.75 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 109.369 179.945 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 3.8 ttt180 -76.27 100.62 5.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.301 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 129' ' ' ILE . . . . . . . . . . . . . 44.0 mt . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 0.0 109.274 179.99 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 52.1 m . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.949 -0.389 . . . . 0.0 109.949 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -118.39 -156.09 10.13 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.54 1.15 . . . . 0.0 110.969 179.955 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -122.1 141.19 51.66 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.526 0.78 . . . . 0.0 109.259 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' TYR . . . . . 0.524 ' CE1' HD12 ' A' ' 111' ' ' ILE . 45.7 m-85 -134.9 150.51 50.43 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.145 . . . . 0.0 110.931 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 4.5 mt-30 -140.13 133.14 29.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 110.354 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.476 ' C ' ' CD2' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -48.7 138.43 10.9 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.462 1.101 . . . . 0.0 109.298 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 9.5 mm-40 -113.83 -46.53 3.02 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.533 1.146 . . . . 0.0 110.309 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -147.7 159.82 43.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.976 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.6 pt20 -146.3 143.32 29.07 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.546 1.154 . . . . 0.0 110.274 179.928 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . 0.4 ' O ' ' C ' ' A' ' 16' ' ' ASN . 2.3 tt0 -118.3 118.47 31.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 110.352 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . 0.4 ' C ' ' O ' ' A' ' 15' ' ' GLU . 1.7 m-80 40.43 62.56 1.31 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.288 -179.929 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 28.7 t80 -76.8 -40.04 49.39 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 0.0 110.963 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 8.0 pt-20 -66.36 -21.77 66.25 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 0.0 110.239 -179.901 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -61.24 -34.81 75.75 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.499 1.125 . . . . 0.0 109.287 -179.936 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 6.8 t80 -65.05 -25.68 67.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.433 1.083 . . . . 0.0 111.006 179.929 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' MET . . . . . 0.458 ' HB3' ' CB ' ' A' ' 26' ' ' LEU . 5.0 mmt -83.8 -40.83 18.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.439 1.087 . . . . 0.0 111.002 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 4.7 mtmt -71.57 -21.5 61.86 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.525 1.14 . . . . 0.0 109.252 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -65.62 -43.72 88.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 109.314 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.472 ' CD1' HD13 ' A' ' 26' ' ' LEU . 1.3 pt -87.37 -22.43 6.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.557 1.161 . . . . 0.0 109.29 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 98.79 59.12 0.91 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.53 1.144 . . . . 0.0 110.944 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.472 HD13 ' CD1' ' A' ' 24' ' ' ILE . 0.1 OUTLIER -93.62 152.67 41.01 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.502 0.766 . . . . 0.0 109.229 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.96 169.11 23.35 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.499 1.789 . . . . 0.0 111.027 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 1.6 pt-20 -76.76 -23.5 52.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.558 1.162 . . . . 0.0 110.232 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -63.57 -48.11 78.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 110.358 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 13.4 mt -71.96 -37.03 70.0 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.483 1.114 . . . . 0.0 109.214 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 91.1 mt -67.14 -42.0 87.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 0.0 109.345 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -71.19 -26.79 63.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.49 1.119 . . . . 0.0 110.288 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 3.0 mttt -77.07 -54.31 6.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.287 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -49.37 -38.56 27.26 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.504 1.127 . . . . 0.0 111.007 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -60.86 -32.37 71.79 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 0.756 . . . . 0.0 109.329 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 23.4 t0 -84.87 -0.79 55.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.0 109.289 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 25.3 mt -108.39 114.4 46.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . 0.434 ' HB2' ' CD1' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -78.08 111.22 13.75 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.557 1.161 . . . . 0.0 109.374 179.928 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -40.21 102.25 0.02 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.511 1.132 . . . . 0.0 110.983 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' VAL . . . . . 0.412 ' CG2' ' O ' ' A' ' 38' ' ' LYS . 70.7 t -123.73 129.02 74.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.503 0.766 . . . . 0.0 109.326 179.95 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 7.3 t -159.81 139.16 11.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 109.95 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -113.12 147.9 36.4 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.441 1.088 . . . . 0.0 110.295 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 43' ' ' ILE . . . . . . . . . . . . . 31.2 mm -100.24 124.81 53.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.464 1.102 . . . . 0.0 109.311 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . 0.469 ' CG2' ' HG2' ' A' ' 51' ' ' LYS . 40.4 t -108.53 120.92 60.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 109.263 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -133.35 111.98 11.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 0.0 110.333 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -162.93 115.79 1.6 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 0.0 109.226 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.404 ' O ' ' HB2' ' A' ' 48' ' ' LYS . . . 83.47 39.55 9.69 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.503 1.127 . . . . 0.0 110.927 179.903 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . 0.404 ' HB2' ' O ' ' A' ' 47' ' ' GLY . 0.6 OUTLIER 73.49 -54.59 0.69 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.491 0.76 . . . . 0.0 109.346 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 49' ' ' HIS . . . . . 0.507 ' CE1' ' HB2' ' A' ' 64' ' ' GLU . 2.4 p80 -70.55 136.31 49.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 0.0 109.608 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 50' ' ' PHE . . . . . 0.553 ' CZ ' ' CD1' ' A' ' 65' ' ' PHE . 52.3 p90 -107.02 152.76 23.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 111.01 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 51' ' ' LYS . . . . . 0.469 ' HG2' ' CG2' ' A' ' 44' ' ' VAL . 0.0 OUTLIER -113.66 146.32 39.97 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.55 1.156 . . . . 0.0 109.279 -179.964 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . 0.431 ' N ' ' HG3' ' A' ' 51' ' ' LYS . 13.8 t80 -130.49 158.74 39.1 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.441 1.088 . . . . 0.0 110.959 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 36.8 m -132.1 143.25 49.88 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.114 . . . . 0.0 110.434 179.938 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 21.8 mt -107.77 134.02 50.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 109.267 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 23.1 m -118.69 34.85 5.02 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.489 1.118 . . . . 0.0 110.446 179.917 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -97.67 159.98 14.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.287 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 46.54 28.1 3.32 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.506 1.129 . . . . 0.0 110.98 -179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 10.8 t 52.36 33.56 13.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 0.763 . . . . 0.0 109.923 179.868 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.22 144.47 50.76 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.485 1.116 . . . . 0.0 109.268 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -114.44 149.52 16.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.554 1.159 . . . . 0.0 109.313 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 69.2 mt -138.64 131.97 39.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 109.266 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 2.1 pt20 -104.02 118.32 36.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 110.259 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -156.68 147.04 21.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 109.339 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 64' ' ' GLU . . . . . 0.507 ' HB2' ' CE1' ' A' ' 49' ' ' HIS . 0.8 OUTLIER -111.73 147.13 36.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 110.341 179.985 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 65' ' ' PHE . . . . . 0.567 ' CE2' HD12 ' A' ' 73' ' ' LEU . 21.6 t80 -127.2 138.99 53.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 111.003 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 38.1 m -104.06 143.97 32.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.349 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 67' ' ' VAL . . . . . . . . . . . . . 3.9 t -96.34 161.18 2.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.274 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 89.33 -33.16 4.41 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.489 1.118 . . . . 0.0 111.035 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 13.4 pt-20 -124.33 160.84 27.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.571 0.807 . . . . 0.0 110.287 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -79.25 136.96 37.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 110.277 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 71' ' ' CYS . . . . . 0.528 ' HB2' ' CE2' ' A' ' 65' ' ' PHE . 28.1 m -124.88 166.71 15.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.391 1.057 . . . . 0.0 108.335 179.956 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 3.5 pt-20 -98.37 123.12 42.31 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.538 1.149 . . . . 0.0 110.326 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 73' ' ' LEU . . . . . 0.567 HD12 ' CE2' ' A' ' 65' ' ' PHE . 26.6 mt -127.73 137.11 52.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.464 1.102 . . . . 0.0 109.344 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -74.22 119.33 18.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 110.343 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 75' ' ' THR . . . . . 0.499 ' O ' ' CB ' ' A' ' 76' ' ' MET . 17.5 m -62.66 -12.49 23.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 110.388 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 76' ' ' MET . . . . . 0.499 ' CB ' ' O ' ' A' ' 75' ' ' THR . 8.7 ttp 80.85 -4.78 1.74 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.55 1.156 . . . . 0.0 111.021 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 1.5 t -98.13 1.8 47.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 110.398 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 113.22 -37.76 3.49 Favored Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.548 1.155 . . . . 0.0 111.016 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 1.8 mm-40 -85.41 161.29 19.5 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.464 0.743 . . . . 0.0 110.313 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 38.7 pttt -119.38 130.02 55.11 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 0.0 109.322 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 31.7 m -120.77 147.87 24.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.575 1.172 . . . . 0.0 109.267 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -100.68 110.85 23.0 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.491 1.12 . . . . 0.0 109.211 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 83' ' ' THR . . . . . 0.57 HG22 ' CE1' ' A' ' 97' ' ' PHE . 0.0 OUTLIER -105.91 155.13 19.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.419 179.96 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 8.5 p -115.0 145.59 20.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.513 1.133 . . . . 0.0 109.247 -179.942 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 85' ' ' VAL . . . . . 0.557 ' CG2' ' CE1' ' A' ' 65' ' ' PHE . 76.1 t -113.17 122.35 67.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.556 1.16 . . . . 0.0 109.262 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -113.9 159.37 19.94 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 110.336 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.9 mt -120.46 137.18 54.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.348 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 34.7 tt0 -132.72 146.36 51.8 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.519 1.137 . . . . 0.0 110.329 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 68.05 -117.62 8.74 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.55 1.156 . . . . 0.0 111.009 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -148.71 22.8 1.0 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 0.777 . . . . 0.0 109.247 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 2.6 t-20 173.93 48.27 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.536 1.148 . . . . 0.0 109.312 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 52.3 mttt -144.61 132.71 21.57 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.455 1.097 . . . . 0.0 109.297 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 4.5 mp -115.86 131.31 56.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.263 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 15.9 t -121.18 116.85 50.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.462 1.101 . . . . 0.0 109.303 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -134.11 147.34 50.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 110.399 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 96' ' ' THR . . . . . . . . . . . . . 2.3 m -121.32 160.31 24.24 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.472 1.107 . . . . 0.0 110.356 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 97' ' ' PHE . . . . . 0.57 ' CE1' HG22 ' A' ' 83' ' ' THR . 0.7 OUTLIER -142.72 121.12 12.37 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.526 1.141 . . . . 0.0 110.969 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 98' ' ' LYS . . . . . 0.434 ' HG3' ' N ' ' A' ' 99' ' ' ASN . 7.4 ptpt 43.75 -131.57 0.72 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.483 1.115 . . . . 0.0 109.31 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 99' ' ' ASN . . . . . 0.434 ' N ' ' HG3' ' A' ' 98' ' ' LYS . 0.9 OUTLIER -90.71 18.38 6.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 109.288 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 100' ' ' ILE . . . . . . . . . . . . . 48.5 mt -103.35 135.37 41.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 109.363 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 2.9 tttm -96.25 118.68 33.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.431 1.082 . . . . 0.0 109.285 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -119.63 144.78 46.95 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.545 1.153 . . . . 0.0 110.025 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 98.6 t -146.08 121.12 2.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.56 1.163 . . . . 0.0 109.285 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -109.75 139.11 45.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 0.0 110.404 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -145.7 135.99 23.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.105 . . . . 0.0 110.288 -179.921 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -103.24 122.65 45.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 0.0 109.288 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 6.9 t-20 -139.17 117.07 11.61 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.526 1.141 . . . . 0.0 109.246 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 56.87 -131.88 52.02 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.489 1.118 . . . . 0.0 110.965 179.92 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -103.63 13.67 32.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.551 0.795 . . . . 0.0 109.309 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 110' ' ' ILE . . . . . 0.41 HG23 ' N ' ' A' ' 111' ' ' ILE . 90.3 mt -113.32 155.31 14.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.454 1.096 . . . . 0.0 109.293 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 111' ' ' ILE . . . . . 0.524 HD12 ' CE1' ' A' ' 9' ' ' TYR . 49.2 mt -134.97 117.26 21.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.143 . . . . 0.0 109.293 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 7.6 m -101.51 141.0 35.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.133 . . . . 0.0 110.381 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 14.5 t-20 -127.15 129.65 48.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.304 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 1.2 p -101.3 127.54 47.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.559 1.162 . . . . 0.0 110.446 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 4.0 mmt -131.46 125.38 32.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.11 . . . . 0.0 111.028 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -124.65 126.66 46.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.154 . . . . 0.0 110.395 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 117' ' ' LEU . . . . . 0.41 ' O ' ' N ' ' A' ' 119' ' ' ASP . 0.5 OUTLIER -125.3 100.98 6.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 0.0 109.318 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 63.15 -79.03 0.03 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.501 1.125 . . . . 0.0 111.015 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 119' ' ' ASP . . . . . 0.41 ' N ' ' O ' ' A' ' 117' ' ' LEU . 18.0 p-10 -139.04 20.27 2.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 0.764 . . . . 0.0 109.286 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 120' ' ' ILE . . . . . 0.48 HG22 ' CZ ' ' A' ' 122' ' ' PHE . 22.4 mt -118.06 119.44 61.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 7.5 p -114.33 127.25 71.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.44 1.088 . . . . 0.0 109.311 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 122' ' ' PHE . . . . . 0.48 ' CZ ' HG22 ' A' ' 120' ' ' ILE . 38.8 m-85 -118.12 166.97 11.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.568 1.168 . . . . 0.0 110.992 179.936 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 6.1 tttm -134.74 157.64 46.19 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.468 1.105 . . . . 0.0 109.274 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 3.6 ttt85 -135.55 138.92 43.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.326 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 4.2 mp -131.43 124.86 55.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.435 1.085 . . . . 0.0 109.288 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 40.4 m -152.97 127.01 9.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.11 . . . . 0.0 110.002 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -99.55 168.56 9.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.597 1.186 . . . . 0.0 109.262 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 2.5 ttt85 -68.32 133.55 48.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 110.28 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 129' ' ' ILE . . . . . 0.454 ' O ' ' CG2' ' A' ' 129' ' ' ILE . 37.8 mt . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.507 1.129 . . . . 0.0 109.323 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.967 -0.383 . . . . 0.0 109.967 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -139.86 -179.28 17.62 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.532 1.145 . . . . 0.0 110.951 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -112.83 132.96 55.05 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.527 0.78 . . . . 0.0 109.381 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' TYR . . . . . 0.576 ' CE2' ' CB ' ' A' ' 126' ' ' SER . 3.1 t80 -112.37 134.61 53.81 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 110.961 -179.924 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -133.19 125.02 28.49 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.431 1.082 . . . . 0.0 110.28 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.412 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.4 OUTLIER -60.42 113.77 2.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.135 . . . . 0.0 109.339 179.973 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.5 mt-30 -92.18 -59.95 1.97 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 110.291 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -142.81 154.28 44.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.43 1.082 . . . . 0.0 110.035 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 38.2 tt0 -143.39 154.21 43.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.553 1.158 . . . . 0.0 110.272 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.3 pt-20 -126.41 122.47 35.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.463 1.102 . . . . 0.0 110.307 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 10.1 m120 57.03 49.21 14.21 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.477 1.11 . . . . 0.0 109.295 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . 0.454 ' CD1' ' N ' ' A' ' 18' ' ' GLU . 21.6 p90 -69.09 -37.75 78.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 111.032 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.486 ' CG ' ' CG2' ' A' ' 31' ' ' ILE . 7.1 mt-10 -64.39 -43.27 94.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 0.0 110.312 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -43.09 -39.39 2.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.338 179.959 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' PHE . . . . . 0.402 ' HD2' ' CE2' ' A' ' 122' ' ' PHE . 15.6 t80 -64.46 -42.14 96.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.42 1.075 . . . . 0.0 110.993 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' MET . . . . . 0.428 ' N ' ' O ' ' A' ' 18' ' ' GLU . 0.0 OUTLIER -75.0 -36.26 61.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.556 1.16 . . . . 0.0 110.967 -179.959 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 16.9 mmtt -69.97 -25.73 63.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.25 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -67.12 -37.18 83.42 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.566 1.166 . . . . 0.0 109.305 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.508 ' CD1' ' CD1' ' A' ' 26' ' ' LEU . 23.8 pt -89.55 -23.22 6.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.487 1.117 . . . . 0.0 109.338 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 96.04 50.54 1.9 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.458 1.099 . . . . 0.0 110.974 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.508 ' CD1' ' CD1' ' A' ' 24' ' ' ILE . 1.3 mp -91.93 149.46 38.94 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.536 0.786 . . . . 0.0 109.27 -179.928 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' PRO . . . . . 0.423 ' O ' ' CD1' ' A' ' 31' ' ' ILE . 18.4 Cg_endo -74.95 171.14 18.89 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.52 1.8 . . . . 0.0 110.996 -179.946 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 2.6 tt0 -76.52 -40.93 48.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 0.0 110.315 179.938 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -57.36 -39.27 75.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 110.32 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 20.0 mt -71.98 -44.68 63.13 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.536 1.147 . . . . 0.0 109.27 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . 0.486 ' CG2' ' CG ' ' A' ' 18' ' ' GLU . 21.2 mt -64.23 -45.32 96.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.552 1.158 . . . . 0.0 109.294 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 15.8 tt0 -67.54 -27.01 66.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.145 . . . . 0.0 110.262 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.3 mttp -78.48 -5.14 51.72 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.553 1.158 . . . . 0.0 109.294 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -115.42 -44.56 0.65 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.521 1.138 . . . . 0.0 111.013 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 14.0 pttt -67.01 -21.47 65.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.561 0.8 . . . . 0.0 109.259 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 38.2 t70 -85.96 -11.42 53.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.261 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 19.6 mt -118.77 119.67 61.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.301 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -63.81 94.96 0.1 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 109.231 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -39.54 111.96 0.23 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.534 1.146 . . . . 0.0 111.059 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' VAL . . . . . . . . . . . . . 73.6 t -116.81 141.08 36.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.483 0.755 . . . . 0.0 109.341 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 59.8 p -153.79 142.23 20.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 0.0 109.971 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 7.4 mt-10 -108.18 137.86 45.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 110.283 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 43' ' ' ILE . . . . . . . . . . . . . 14.7 mt -98.7 123.34 51.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.432 1.083 . . . . 0.0 109.283 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . 0.495 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 53.7 t -107.88 132.21 56.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.365 179.95 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.492 ' HB2' ' CE1' ' A' ' 50' ' ' PHE . 1.3 pp0? -128.99 150.03 50.57 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.556 1.16 . . . . 0.0 110.31 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 46' ' ' ASN . . . . . 0.438 ' N ' ' O ' ' A' ' 49' ' ' HIS . 12.4 m-20 -162.18 64.38 0.23 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.325 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.416 ' O ' ' CB ' ' A' ' 48' ' ' LYS . . . 52.92 84.6 0.03 OUTLIER Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.543 1.152 . . . . 0.0 110.979 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . 0.416 ' CB ' ' O ' ' A' ' 47' ' ' GLY . 2.4 mttp 81.41 -53.43 0.28 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 0.758 . . . . 0.0 109.299 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 49' ' ' HIS . . . . . 0.524 ' CD2' ' OG1' ' A' ' 66' ' ' THR . 12.0 m170 -72.25 129.15 37.75 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.583 1.177 . . . . 0.0 109.618 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 50' ' ' PHE . . . . . 0.492 ' CE1' ' HB2' ' A' ' 45' ' ' GLN . 3.9 m-85 -131.19 136.51 48.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 0.0 110.961 -179.947 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 51' ' ' LYS . . . . . 0.495 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 4.7 mttt -103.84 153.29 20.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.148 . . . . 0.0 109.245 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -136.17 157.33 47.07 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.496 1.122 . . . . 0.0 110.982 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 2.7 m -135.23 143.16 46.2 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 110.431 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 37.3 mt -110.86 120.48 61.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.338 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 67.1 m -107.89 51.54 0.74 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.556 1.16 . . . . 0.0 110.368 -179.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 56' ' ' ALA . . . . . 0.4 ' O ' ' C ' ' A' ' 57' ' ' GLY . . . -84.36 132.93 34.55 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 57' ' ' GLY . . . . . 0.4 ' C ' ' O ' ' A' ' 56' ' ' ALA . . . 37.71 -103.85 0.03 OUTLIER Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.562 1.164 . . . . 0.0 111.082 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -137.51 74.95 1.5 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.504 0.767 . . . . 0.0 110.022 179.91 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 16.6 pttm -177.02 131.3 0.18 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.461 1.101 . . . . 0.0 109.277 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -115.58 152.83 17.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.343 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 42.7 mt -128.55 139.46 51.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.443 1.089 . . . . 0.0 109.297 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 2.5 pt20 -108.79 119.36 39.32 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.531 1.144 . . . . 0.0 110.281 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -156.4 142.04 17.76 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 109.305 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 64' ' ' GLU . . . . . . . . . . . . . 24.1 pt-20 -120.99 140.58 51.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 110.293 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 8.1 p90 -134.93 148.33 50.02 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 111.043 179.965 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 66' ' ' THR . . . . . 0.524 ' OG1' ' CD2' ' A' ' 49' ' ' HIS . 19.2 m -116.39 154.58 30.03 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 110.438 179.909 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 67' ' ' VAL . . . . . 0.403 ' CG1' ' N ' ' A' ' 68' ' ' GLY . 1.1 p -83.57 -161.87 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 109.258 -179.898 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 68' ' ' GLY . . . . . 0.403 ' N ' ' CG1' ' A' ' 67' ' ' VAL . . . 77.98 -50.38 3.34 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.578 1.174 . . . . 0.0 111.003 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 11.0 pt-20 -125.16 169.29 12.36 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.572 0.807 . . . . 0.0 110.309 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 8.6 pt-20 -81.61 125.85 31.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.23 -179.935 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 71' ' ' CYS . . . . . . . . . . . . . 57.2 m -106.11 164.17 12.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.089 . . . . 0.0 108.255 -179.944 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -87.18 144.57 26.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 110.185 -179.931 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 73' ' ' LEU . . . . . 0.459 ' CD1' HG22 ' A' ' 83' ' ' THR . 19.5 mt -133.07 147.1 52.18 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.605 1.191 . . . . 0.0 109.39 179.927 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 31.9 mt-10 -103.49 111.94 24.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.421 1.076 . . . . 0.0 110.343 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 75' ' ' THR . . . . . . . . . . . . . 4.0 m -56.93 -90.51 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.516 1.135 . . . . 0.0 110.446 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 2.1 mtm 177.98 -34.76 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 0.0 111.002 179.929 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 17.2 p -84.14 8.18 16.45 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.585 1.178 . . . . 0.0 110.409 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 93.17 45.51 3.53 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.493 1.12 . . . . 0.0 111.007 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -129.93 131.17 45.89 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.463 0.743 . . . . 0.0 110.286 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 3.9 pttp -113.14 119.8 39.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.318 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 0.7 OUTLIER -121.89 147.7 25.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.483 1.115 . . . . 0.0 109.248 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -101.21 110.4 22.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 109.26 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 83' ' ' THR . . . . . 0.459 HG22 ' CD1' ' A' ' 73' ' ' LEU . 0.0 OUTLIER -106.47 154.57 20.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 110.349 -179.993 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 4.2 p -121.36 146.33 26.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.271 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 85' ' ' VAL . . . . . . . . . . . . . 94.6 t -118.66 127.2 75.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 109.263 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 86' ' ' GLN . . . . . 0.434 ' N ' ' O ' ' A' ' 94' ' ' VAL . 2.2 mt-30 -118.63 153.74 33.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.112 . . . . 0.0 110.284 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -106.66 141.29 38.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.458 1.099 . . . . 0.0 109.292 -179.93 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -144.9 158.07 43.93 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 1.109 . . . . 0.0 110.304 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 58.69 -120.42 22.29 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.432 1.083 . . . . 0.0 110.995 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -121.02 -41.55 2.54 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 0.763 . . . . 0.0 109.286 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 65.3 m-80 -138.08 50.29 1.91 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.116 . . . . 0.0 109.337 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 3.1 mtmt -119.62 145.54 46.35 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.511 1.132 . . . . 0.0 109.264 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 1.3 mp -129.84 127.39 40.14 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 109.299 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 94' ' ' VAL . . . . . 0.434 ' O ' ' N ' ' A' ' 86' ' ' GLN . 16.2 t -116.97 116.84 53.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.484 1.115 . . . . 0.0 109.35 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -133.89 147.17 51.1 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 110.363 -179.92 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 96' ' ' THR . . . . . . . . . . . . . 1.7 m -123.67 158.28 31.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.122 . . . . 0.0 110.418 179.935 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 97' ' ' PHE . . . . . 0.488 ' O ' ' C ' ' A' ' 98' ' ' LYS . 0.0 OUTLIER -114.65 172.28 7.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.11 . . . . 0.0 111.059 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 98' ' ' LYS . . . . . 0.488 ' C ' ' O ' ' A' ' 97' ' ' PHE . 0.0 OUTLIER -33.37 -43.6 0.12 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.471 1.107 . . . . 0.0 109.268 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 99' ' ' ASN . . . . . 0.459 ' N ' ' CD ' ' A' ' 98' ' ' LYS . 0.2 OUTLIER -163.19 44.56 0.12 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.112 . . . . 0.0 109.28 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 100' ' ' ILE . . . . . 0.466 ' HB ' ' CB ' ' A' ' 97' ' ' PHE . 59.7 mt -138.18 124.9 26.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 0.0 109.364 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 11.2 tptt -84.75 119.92 25.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 109.25 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 9.0 t -121.05 150.09 41.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.443 1.09 . . . . 0.0 110.057 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 103' ' ' VAL . . . . . 0.416 ' N ' ' OG1' ' A' ' 114' ' ' THR . 24.8 t -141.09 121.18 12.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.135 . . . . 0.0 109.302 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -109.5 139.11 44.89 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.578 1.174 . . . . 0.0 110.414 -179.951 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 16.7 pt-20 -145.79 155.62 43.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.433 1.083 . . . . 0.0 110.31 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 8.8 tp -117.87 118.96 33.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 107' ' ' ASN . . . . . 0.434 ' O ' ' N ' ' A' ' 109' ' ' ASP . 17.0 t30 -133.5 122.36 23.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.137 . . . . 0.0 109.323 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 37.98 -95.78 0.01 OUTLIER Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.495 1.122 . . . . 0.0 110.989 -179.945 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . 0.434 ' N ' ' O ' ' A' ' 107' ' ' ASN . 92.3 m-20 -135.18 17.33 3.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.427 0.722 . . . . 0.0 109.263 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 110' ' ' ILE . . . . . . . . . . . . . 11.8 mm -117.9 126.79 75.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 109.31 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -117.44 120.99 66.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.13 . . . . 0.0 109.327 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 94.0 m -102.19 133.91 46.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 110.462 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 6.2 t-20 -116.44 130.38 56.73 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.556 1.16 . . . . 0.0 109.338 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 114' ' ' THR . . . . . 0.416 ' OG1' ' N ' ' A' ' 103' ' ' VAL . 23.0 p -99.07 125.82 44.66 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.554 1.159 . . . . 0.0 110.441 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -136.03 125.73 25.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 111.086 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 1.9 t -114.53 116.28 28.57 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.476 1.11 . . . . 0.0 110.407 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 117' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -136.01 134.68 38.79 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.485 1.116 . . . . 0.0 109.291 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 50.41 37.08 31.57 Favored Glycine 0 CA--C 1.529 0.912 0 O-C-N 124.484 1.115 . . . . 0.0 111.001 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 119' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER 67.27 22.65 9.57 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 0.738 . . . . 0.0 109.34 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 120' ' ' ILE . . . . . . . . . . . . . 9.1 mt -119.31 119.71 61.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.511 1.132 . . . . 0.0 109.31 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 11.1 p -104.01 128.01 57.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.14 . . . . 0.0 109.333 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 122' ' ' PHE . . . . . 0.402 ' CE2' ' HD2' ' A' ' 20' ' ' PHE . 34.9 m-85 -112.87 159.7 18.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 111.01 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 19.6 ttmt -115.37 140.57 49.01 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 109.308 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 31.3 mtt85 -121.01 135.84 55.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.417 1.073 . . . . 0.0 110.262 -179.944 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 3.4 mt -131.01 122.87 52.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.295 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 126' ' ' SER . . . . . 0.576 ' CB ' ' CE2' ' A' ' 9' ' ' TYR . 28.2 t -143.55 140.57 30.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 109.983 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 3.5 ttpt -101.8 156.45 17.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.281 179.941 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 14.2 ttp85 -65.37 105.98 1.27 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.091 . . . . 0.0 110.327 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 129' ' ' ILE . . . . . . . . . . . . . 56.9 mt . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 0.0 109.267 -179.976 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 4.7 t . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.925 -0.398 . . . . 0.0 109.925 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -134.44 -173.37 13.11 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.474 1.109 . . . . 0.0 111.02 179.941 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -114.97 133.7 55.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 0.781 . . . . 0.0 109.301 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' TYR . . . . . 0.548 ' CZ ' ' CD1' ' A' ' 111' ' ' ILE . 47.3 m-85 -121.5 146.13 47.24 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 111.077 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -121.61 139.43 53.54 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.576 1.172 . . . . 0.0 110.326 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.407 ' N ' HD12 ' A' ' 11' ' ' LEU . 0.0 OUTLIER -59.4 129.92 44.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.308 179.964 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 6.3 mm100 -100.83 -52.75 3.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 110.359 179.928 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -147.62 163.87 35.26 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.432 1.083 . . . . 0.0 110.036 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -139.85 149.49 43.51 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.45 1.094 . . . . 0.0 110.319 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 9.9 tt0 -137.92 125.21 21.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 110.31 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 39.7 m-80 49.26 48.01 21.53 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.535 1.147 . . . . 0.0 109.366 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 74.2 t80 -75.45 -37.87 60.05 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.541 1.151 . . . . 0.0 110.96 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 7.6 mt-10 -66.94 -22.2 65.95 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.141 . . . . 0.0 110.229 -179.936 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -63.59 -42.2 98.3 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.511 1.132 . . . . 0.0 109.248 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' PHE . . . . . 0.569 ' CE1' ' HB2' ' A' ' 117' ' ' LEU . 14.2 t80 -64.79 -27.62 69.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 111.029 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -81.58 -35.96 29.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 111.004 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.21 -27.65 65.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.314 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.25 -36.81 83.96 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.468 1.105 . . . . 0.0 109.327 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.435 ' CG2' HD12 ' A' ' 117' ' ' LEU . 44.7 pt -86.48 -23.48 6.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.337 179.952 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 99.71 46.23 1.98 Allowed Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.514 1.133 . . . . 0.0 110.95 179.933 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -91.48 137.58 25.83 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.519 0.776 . . . . 0.0 109.324 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 172.07 17.07 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.569 1.826 . . . . 0.0 110.985 179.928 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -75.73 -30.99 59.43 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.517 1.135 . . . . 0.0 110.289 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -61.88 -47.07 86.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.45 1.094 . . . . 0.0 110.316 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 18.7 mt -71.82 -36.43 70.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.576 1.172 . . . . 0.0 109.319 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 32.0 mt -67.5 -44.49 86.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.46 1.1 . . . . 0.0 109.341 179.95 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 4.1 tt0 -70.36 -27.0 63.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 1.101 . . . . 0.0 110.356 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -78.01 -44.12 27.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.34 179.928 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -69.83 -36.48 74.41 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.535 1.147 . . . . 0.0 110.985 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 1.5 tttt -64.0 -22.73 67.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 0.785 . . . . 0.0 109.273 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 7.7 t70 -83.55 -8.78 59.27 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.477 1.111 . . . . 0.0 109.331 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' ILE . . . . . 0.443 ' O ' ' N ' ' A' ' 39' ' ' GLY . 54.6 mt -107.51 108.28 24.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 0.0 109.305 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 13.7 mttp -54.55 90.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.422 1.076 . . . . 0.0 109.326 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' GLY . . . . . 0.443 ' N ' ' O ' ' A' ' 37' ' ' ILE . . . -54.31 108.28 0.85 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.523 1.139 . . . . 0.0 110.963 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' VAL . . . . . . . . . . . . . 9.8 p -103.66 141.74 18.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.394 0.702 . . . . 0.0 109.3 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 84.5 p -116.02 112.08 21.27 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.512 1.132 . . . . 0.0 110.036 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -93.03 127.24 38.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.436 1.085 . . . . 0.0 110.263 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 43' ' ' ILE . . . . . . . . . . . . . 20.9 mt -108.95 121.19 61.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.444 1.09 . . . . 0.0 109.306 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . 0.491 ' O ' ' CD2' ' A' ' 50' ' ' PHE . 42.9 t -109.63 123.7 65.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.501 1.126 . . . . 0.0 109.252 -179.934 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -134.41 127.25 31.18 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.126 . . . . 0.0 110.299 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 7.9 t-20 -143.17 78.98 1.63 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.476 1.11 . . . . 0.0 109.277 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 82.64 -102.08 2.31 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.516 1.135 . . . . 0.0 110.967 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 15.4 mmtp -110.25 -13.46 14.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 0.774 . . . . 0.0 109.345 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 49' ' ' HIS . . . . . . . . . . . . . 12.3 m170 -97.02 130.99 44.26 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.601 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 50' ' ' PHE . . . . . 0.491 ' CD2' ' O ' ' A' ' 44' ' ' VAL . 0.8 OUTLIER -127.22 132.55 50.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.155 . . . . 0.0 111.003 180.0 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 51' ' ' LYS . . . . . 0.488 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 1.3 mtmm -105.05 154.14 20.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 38.0 t80 -133.35 157.72 44.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 110.982 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 13.7 m -128.52 143.11 50.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 110.404 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 8.6 mt -115.76 130.86 69.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.446 1.091 . . . . 0.0 109.278 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 41.6 m -123.46 73.06 1.16 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.435 1.084 . . . . 0.0 110.395 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -117.05 89.41 3.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 109.323 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 103.01 40.41 2.47 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.446 1.091 . . . . 0.0 110.946 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 4.6 t 52.26 35.33 16.68 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.497 0.763 . . . . 0.0 109.961 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 9.7 pttt -122.78 169.62 10.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.578 1.174 . . . . 0.0 109.266 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -132.93 153.94 38.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.47 1.106 . . . . 0.0 109.34 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 21.1 mt -137.5 137.17 46.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 109.306 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 1.1 pp0? -100.56 120.72 40.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 110.294 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 8.3 m-20 -156.46 142.23 17.85 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 64' ' ' GLU . . . . . . . . . . . . . 6.5 pt-20 -115.31 151.29 34.84 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.51 1.131 . . . . 0.0 110.277 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 1.6 t80 -137.96 140.9 40.47 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.456 1.098 . . . . 0.0 111.022 179.945 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 72.2 m -116.87 153.95 31.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 67' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -94.55 148.42 4.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.094 . . . . 0.0 109.289 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 85.25 -15.24 45.98 Favored Glycine 0 CA--C 1.528 0.891 0 O-C-N 124.514 1.134 . . . . 0.0 111.016 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 19.1 mm-40 -124.66 150.54 45.97 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 0.726 . . . . 0.0 110.333 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -86.24 136.91 32.99 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 110.324 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 71' ' ' CYS . . . . . . . . . . . . . 7.7 m -125.94 149.31 48.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 108.271 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 5.4 tt0 -110.37 118.55 36.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 110.264 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -124.83 142.88 51.13 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.611 1.194 . . . . 0.0 109.327 179.955 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 1.6 mp0 -74.19 112.17 10.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.255 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 75' ' ' THR . . . . . . . . . . . . . 88.8 m -41.96 -65.74 0.42 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.145 . . . . 0.0 110.358 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 3.7 tpp 176.69 -34.48 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 0.0 111.007 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 58.3 m -86.72 8.65 21.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.122 . . . . 0.0 110.455 179.92 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 104.86 -29.21 12.16 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.489 1.118 . . . . 0.0 110.955 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -49.21 133.04 19.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.554 0.797 . . . . 0.0 110.302 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.48 112.8 22.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.426 1.079 . . . . 0.0 109.353 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 4.3 m -120.66 150.39 23.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.547 1.155 . . . . 0.0 109.337 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.67 110.92 23.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.448 1.093 . . . . 0.0 109.245 -179.967 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 83' ' ' THR . . . . . 0.503 HG22 ' CG ' ' A' ' 97' ' ' PHE . 1.5 p -105.76 152.25 23.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 0.0 110.412 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -121.03 133.46 67.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.578 1.174 . . . . 0.0 109.314 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 85' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -104.87 125.5 59.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 109.301 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -119.06 160.22 22.45 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.466 1.104 . . . . 0.0 110.326 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 1.4 pp -114.34 142.6 46.12 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.554 1.159 . . . . 0.0 109.222 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -144.16 160.5 40.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 110.317 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 64.44 -135.41 39.13 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.477 1.11 . . . . 0.0 111.014 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -110.42 -18.17 13.3 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.522 0.777 . . . . 0.0 109.223 -179.945 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 13.7 p30 -167.54 66.27 0.08 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.461 1.101 . . . . 0.0 109.334 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 7.2 mttt -138.35 137.46 37.36 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 109.314 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 3.2 mm? -112.92 128.75 56.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.321 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 23.4 t -119.87 116.97 52.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 109.319 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 95' ' ' THR . . . . . 0.5 ' O ' ' CB ' ' A' ' 102' ' ' SER . 0.5 OUTLIER -134.05 147.34 50.91 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 110.438 179.962 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 96' ' ' THR . . . . . . . . . . . . . 2.6 m -120.12 161.15 21.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.415 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 97' ' ' PHE . . . . . 0.503 ' CG ' HG22 ' A' ' 83' ' ' THR . 11.4 m-85 -134.65 164.45 27.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.524 1.14 . . . . 0.0 111.023 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 98' ' ' LYS . . . . . 0.475 ' C ' ' CD ' ' A' ' 98' ' ' LYS . 0.1 OUTLIER -46.52 115.45 1.03 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 99' ' ' ASN . . . . . 0.441 ' N ' ' HD3' ' A' ' 98' ' ' LYS . 24.8 t30 45.31 24.45 0.16 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.5 1.125 . . . . 0.0 109.271 179.905 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 100' ' ' ILE . . . . . 0.456 ' HB ' ' CB ' ' A' ' 97' ' ' PHE . 32.4 mt -130.69 135.17 60.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 109.275 -179.929 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 1.1 ttpm? -104.38 119.95 40.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 109.336 179.926 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 102' ' ' SER . . . . . 0.5 ' CB ' ' O ' ' A' ' 95' ' ' THR . 0.4 OUTLIER -112.08 149.31 32.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 110.061 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 2.6 t -145.49 120.92 3.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 109.266 -179.925 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -116.21 139.48 50.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 110.454 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 3.1 mp0 -136.77 128.84 29.51 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.512 1.133 . . . . 0.0 110.326 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -102.43 119.41 38.77 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 107' ' ' ASN . . . . . 0.504 ' CB ' ' O ' ' A' ' 110' ' ' ILE . 0.8 OUTLIER -134.27 118.65 17.79 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.528 1.143 . . . . 0.0 109.243 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 108' ' ' GLY . . . . . 0.495 ' O ' ' CB ' ' A' ' 109' ' ' ASP . . . -65.97 71.4 0.13 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.525 1.14 . . . . 0.0 110.966 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . 0.495 ' CB ' ' O ' ' A' ' 108' ' ' GLY . 0.7 OUTLIER 156.19 -39.45 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.52 0.776 . . . . 0.0 109.271 -179.996 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 110' ' ' ILE . . . . . 0.504 ' O ' ' CB ' ' A' ' 107' ' ' ASN . 7.3 mm -131.66 143.31 40.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.57 1.169 . . . . 0.0 109.304 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 111' ' ' ILE . . . . . 0.548 ' CD1' ' CZ ' ' A' ' 9' ' ' TYR . 2.2 tt -137.1 116.17 15.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.491 1.119 . . . . 0.0 109.359 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 6.8 t -120.77 138.24 54.11 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.456 1.098 . . . . 0.0 110.407 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 22.5 t-20 -129.3 131.25 46.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 109.376 179.908 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 4.1 p -99.21 138.81 35.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.523 1.139 . . . . 0.0 110.378 -179.935 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 115' ' ' MET . . . . . 0.486 ' SD ' ' CZ ' ' A' ' 20' ' ' PHE . 0.0 OUTLIER -140.18 123.92 17.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.418 1.074 . . . . 0.0 111.02 179.962 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 11.1 t -126.93 126.23 42.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.471 1.107 . . . . 0.0 110.422 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 117' ' ' LEU . . . . . 0.569 ' HB2' ' CE1' ' A' ' 20' ' ' PHE . 3.3 tt -144.59 122.32 11.88 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.515 1.135 . . . . 0.0 109.246 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 118' ' ' GLY . . . . . 0.466 ' O ' ' CB ' ' A' ' 119' ' ' ASP . . . 86.98 -41.83 3.12 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.52 1.138 . . . . 0.0 111.069 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 119' ' ' ASP . . . . . 0.466 ' CB ' ' O ' ' A' ' 118' ' ' GLY . 0.0 OUTLIER 158.96 -27.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.577 0.81 . . . . 0.0 109.274 179.952 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 120' ' ' ILE . . . . . . . . . . . . . 4.8 mt -85.24 120.82 36.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.323 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 10.6 p -107.23 129.8 60.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.411 1.069 . . . . 0.0 109.257 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 122' ' ' PHE . . . . . 0.506 ' CD1' ' C ' ' A' ' 122' ' ' PHE . 2.0 p90 -120.78 150.0 41.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.456 1.097 . . . . 0.0 111.052 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -111.31 153.82 25.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 0.0 109.218 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 3.0 ttt180 -131.16 124.79 31.43 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.46 1.1 . . . . 0.0 110.265 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 16.0 mt -99.31 140.47 18.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.454 1.096 . . . . 0.0 109.354 179.925 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -150.38 157.9 43.56 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 110.024 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -135.46 157.47 46.82 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.552 1.158 . . . . 0.0 109.298 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 4.0 tmm_? -73.19 131.97 42.65 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.489 1.118 . . . . 0.0 110.379 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 129' ' ' ILE . . . . . . . . . . . . . 1.9 pp . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.522 1.139 . . . . 0.0 109.278 -179.943 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 80.8 p . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 110.018 -0.364 . . . . 0.0 110.018 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -135.65 141.74 12.96 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.527 1.142 . . . . 0.0 111.007 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 8.7 ttmt -88.23 153.31 21.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 0.781 . . . . 0.0 109.283 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' TYR . . . . . 0.442 ' CE1' HD12 ' A' ' 43' ' ' ILE . 75.9 m-85 -139.6 145.15 38.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 110.995 -179.953 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 3.1 mt-30 -132.84 140.83 48.13 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.522 1.139 . . . . 0.0 110.366 179.923 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -42.7 117.17 0.98 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 109.265 -179.937 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 -111.81 -59.53 1.97 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 110.287 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -143.77 154.86 43.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.518 1.136 . . . . 0.0 110.03 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 79.3 mt-30 -147.4 152.16 37.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.537 1.148 . . . . 0.0 110.299 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . 0.594 ' O ' ' CD2' ' A' ' 122' ' ' PHE . 2.0 mt-10 -141.51 142.39 33.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.432 1.083 . . . . 0.0 110.277 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 22.9 m-80 51.0 45.65 27.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.567 1.167 . . . . 0.0 109.294 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 5.4 t80 -69.8 -46.76 65.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 110.955 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 8.6 tt0 -75.14 -24.58 58.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.417 1.073 . . . . 0.0 110.252 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -71.63 -45.9 60.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.154 . . . . 0.0 109.274 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 9.3 t80 -64.57 -25.66 68.07 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.555 1.16 . . . . 0.0 110.986 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 11.3 mmt -84.01 -34.85 24.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.56 1.163 . . . . 0.0 110.982 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 7.7 tptt -69.46 -29.05 66.64 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.544 1.152 . . . . 0.0 109.303 179.942 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -64.14 -37.62 88.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.339 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 40.7 pt -83.3 -25.24 7.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.128 . . . . 0.0 109.32 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 103.42 40.65 2.35 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.485 1.116 . . . . 0.0 110.989 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -93.91 138.48 22.7 Favored Pre-proline 0 C--N 1.324 -0.518 0 O-C-N 124.501 0.765 . . . . 0.0 109.341 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.01 168.21 25.34 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.454 1.765 . . . . 0.0 110.954 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 9.3 tt0 -75.64 -28.59 58.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.436 1.085 . . . . 0.0 110.275 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -61.34 -47.69 84.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.123 . . . . 0.0 110.27 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 21.1 mt -71.68 -35.88 70.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.335 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 70.1 mt -67.75 -44.7 85.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 109.29 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 5.1 tt0 -68.99 -27.24 65.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 110.254 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 17.5 mttt -73.96 -51.99 14.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.142 . . . . 0.0 109.295 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -66.11 -39.63 94.72 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.491 1.119 . . . . 0.0 110.969 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 12.7 tttt -59.41 -19.7 49.25 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.58 0.811 . . . . 0.0 109.299 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 35.4 t70 -88.73 -9.02 53.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.498 1.124 . . . . 0.0 109.292 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 29.0 mt -111.05 110.1 30.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.448 1.093 . . . . 0.0 109.266 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.95 106.13 0.24 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -63.56 122.31 26.25 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.573 1.171 . . . . 0.0 111.031 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' VAL . . . . . . . . . . . . . 37.5 t -120.26 130.86 73.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.505 0.767 . . . . 0.0 109.274 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 26.9 t -115.96 144.26 44.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 109.99 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -116.83 144.04 44.97 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.537 1.148 . . . . 0.0 110.365 179.898 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 43' ' ' ILE . . . . . 0.442 HD12 ' CE1' ' A' ' 9' ' ' TYR . 32.5 mt -121.59 122.43 67.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.442 1.089 . . . . 0.0 109.303 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . 0.497 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 41.9 t -105.3 134.34 47.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 109.316 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -134.78 132.85 39.21 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.113 . . . . 0.0 110.354 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 46' ' ' ASN . . . . . 0.592 ' O ' ' CD2' ' A' ' 49' ' ' HIS . 7.9 m120 -154.49 83.54 1.11 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 109.29 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 77.16 -113.53 3.79 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.56 1.163 . . . . 0.0 110.987 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 18.1 mttm -101.08 -21.05 15.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.426 0.721 . . . . 0.0 109.313 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 49' ' ' HIS . . . . . 0.592 ' CD2' ' O ' ' A' ' 46' ' ' ASN . 9.2 p80 -95.97 130.99 42.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 0.0 109.546 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 50' ' ' PHE . . . . . 0.554 ' CZ ' ' HB3' ' A' ' 65' ' ' PHE . 45.7 p90 -124.2 148.54 47.2 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.473 1.108 . . . . 0.0 111.026 179.927 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 51' ' ' LYS . . . . . 0.497 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 1.6 mtmm -110.81 153.84 24.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 109.245 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 22.3 p90 -137.18 158.07 45.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.566 1.166 . . . . 0.0 110.982 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 27.3 m -135.36 143.25 45.98 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.51 1.131 . . . . 0.0 110.425 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 3.6 mp -107.68 115.35 48.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.447 1.092 . . . . 0.0 109.306 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 55.0 m -107.09 66.5 0.68 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.489 1.118 . . . . 0.0 110.447 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -108.09 136.85 47.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 109.371 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 43.09 -98.72 0.01 OUTLIER Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.518 1.136 . . . . 0.0 111.02 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 78.3 p -148.28 53.5 1.01 Allowed 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.471 0.747 . . . . 0.0 110.044 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . 0.435 ' O ' ' CG ' ' A' ' 59' ' ' LYS . 0.0 OUTLIER -148.22 109.57 4.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 109.298 -179.937 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -109.4 147.42 13.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 109.332 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 7.8 mt -135.51 132.11 51.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.473 1.108 . . . . 0.0 109.344 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -109.59 118.47 36.68 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 110.259 -179.927 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 1.2 m-80 -156.56 149.8 24.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.488 1.118 . . . . 0.0 109.346 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 64' ' ' GLU . . . . . 0.469 ' CB ' ' HG3' ' A' ' 51' ' ' LYS . 0.6 OUTLIER -104.65 151.34 23.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 110.261 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 65' ' ' PHE . . . . . 0.613 ' CE1' ' CG2' ' A' ' 85' ' ' VAL . 4.2 t80 -132.65 148.49 52.35 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 110.958 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 83.4 m -118.8 154.09 33.41 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 110.469 179.925 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 67' ' ' VAL . . . . . . . . . . . . . 2.2 t -74.7 158.35 5.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.545 1.153 . . . . 0.0 109.291 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 49.54 22.01 3.6 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.474 1.109 . . . . 0.0 110.99 -179.94 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -123.9 163.08 22.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 0.763 . . . . 0.0 110.29 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -117.75 114.2 22.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 110.29 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 71' ' ' CYS . . . . . 0.566 ' HB2' ' CE2' ' A' ' 65' ' ' PHE . 72.8 m -114.2 160.59 18.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.095 . . . . 0.0 108.271 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 3.2 pt-20 -120.26 135.73 54.9 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.44 1.087 . . . . 0.0 110.283 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -136.9 137.28 39.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.269 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 7.5 pt-20 -74.02 112.6 10.32 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 110.282 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 75' ' ' THR . . . . . . . . . . . . . 16.9 m -60.43 167.73 2.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.154 . . . . 0.0 110.374 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.23 -17.52 7.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 111.04 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 8.3 m -91.63 4.78 51.88 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.436 1.085 . . . . 0.0 110.419 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 90.49 -43.63 2.9 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.549 1.156 . . . . 0.0 111.064 -179.944 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 14.0 pt-20 -42.96 149.52 0.2 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.454 0.737 . . . . 0.0 110.292 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -108.96 124.14 50.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.575 1.172 . . . . 0.0 109.259 -179.909 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 18.9 m -121.07 152.05 24.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.145 . . . . 0.0 109.299 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 1.7 mmtm -99.26 112.7 24.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 2.3 p -101.14 150.77 22.6 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.43 1.081 . . . . 0.0 110.392 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 34.6 t -130.06 151.49 35.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 109.217 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 85' ' ' VAL . . . . . 0.613 ' CG2' ' CE1' ' A' ' 65' ' ' PHE . 88.9 t -115.24 117.99 57.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.53 1.144 . . . . 0.0 109.315 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -112.71 158.86 19.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 0.0 110.245 -179.939 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 25.6 mt -114.49 120.96 42.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 109.283 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 3.3 tt0 -142.53 105.04 4.48 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.477 1.111 . . . . 0.0 110.35 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 125.64 -91.36 0.4 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.457 1.098 . . . . 0.0 111.074 -179.932 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -169.8 -67.3 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.489 0.758 . . . . 0.0 109.305 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 6.1 t30 -108.76 36.82 2.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.292 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -135.73 150.9 49.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.603 1.189 . . . . 0.0 109.34 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -129.46 143.84 51.0 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.546 1.154 . . . . 0.0 109.268 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 17.1 t -116.25 116.6 52.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.454 1.096 . . . . 0.0 109.351 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -134.37 147.36 50.5 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 110.402 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 96' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -112.25 145.82 39.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 110.436 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 97' ' ' PHE . . . . . 0.41 ' CD1' ' C ' ' A' ' 97' ' ' PHE . 4.3 p90 -144.12 138.32 28.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.578 1.174 . . . . 0.0 110.998 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 98' ' ' LYS . . . . . . . . . . . . . 2.5 tmtt? 54.36 27.27 7.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.266 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 15.1 t30 71.64 12.25 6.4 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.62 1.2 . . . . 0.0 109.286 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 100' ' ' ILE . . . . . . . . . . . . . 86.0 mt -99.98 133.32 43.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.556 1.16 . . . . 0.0 109.362 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.31 122.53 29.03 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.507 1.129 . . . . 0.0 109.268 -179.96 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 12.0 t -121.22 146.31 46.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.961 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 70.6 t -114.26 121.11 65.73 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.411 0 O-C-N 124.384 1.052 . . . . 0.0 109.265 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -113.57 139.16 49.23 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 110.438 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 105' ' ' GLU . . . . . 0.444 ' CG ' ' HB ' ' A' ' 112' ' ' THR . 4.9 pt-20 -145.81 150.15 35.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 110.379 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 18.3 mt -105.15 118.94 37.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 2.1 t30 -140.27 110.64 6.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 0.0 109.248 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 43.12 -122.45 3.57 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.491 1.119 . . . . 0.0 110.997 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 69.7 m-20 -104.49 17.45 24.11 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.453 0.737 . . . . 0.0 109.293 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 110' ' ' ILE . . . . . . . . . . . . . 29.2 mt -118.95 148.45 21.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.568 1.168 . . . . 0.0 109.366 179.936 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 1.2 tt -130.77 124.91 57.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.148 . . . . 0.0 109.306 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 112' ' ' THR . . . . . 0.444 ' HB ' ' CG ' ' A' ' 105' ' ' GLU . 22.9 m -101.66 115.79 31.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 110.418 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 12.6 t-20 -120.97 129.88 53.61 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -108.3 153.58 23.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.442 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -146.3 150.67 36.19 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.474 1.109 . . . . 0.0 111.027 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 1.2 t -142.22 115.15 8.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.587 1.179 . . . . 0.0 110.372 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 117' ' ' LEU . . . . . . . . . . . . . 33.1 tp -144.57 138.91 27.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.101 . . . . 0.0 109.316 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 52.46 34.28 41.82 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.463 1.102 . . . . 0.0 110.987 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 119' ' ' ASP . . . . . . . . . . . . . 34.9 t0 68.99 10.27 7.84 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.447 0.733 . . . . 0.0 109.274 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 120' ' ' ILE . . . . . . . . . . . . . 9.3 mt -107.06 119.47 56.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.564 1.165 . . . . 0.0 109.358 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 6.5 p -99.13 131.98 45.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 109.305 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 122' ' ' PHE . . . . . 0.594 ' CD2' ' O ' ' A' ' 15' ' ' GLU . 1.9 t80 -117.89 151.72 36.83 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.445 1.091 . . . . 0.0 110.994 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 1.1 tttp -132.65 155.29 49.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 109.271 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . 0.569 ' HB3' ' CE1' ' A' ' 122' ' ' PHE . 8.5 ptm180 -156.45 148.9 23.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.123 . . . . 0.0 110.319 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 13.7 mm -133.5 140.29 47.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.456 1.098 . . . . 0.0 109.277 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 37.5 p -132.7 168.69 17.86 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.484 1.115 . . . . 0.0 109.964 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -152.75 153.82 33.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.277 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 24.9 ttm180 -68.54 122.56 18.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 110.332 179.902 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 129' ' ' ILE . . . . . . . . . . . . . 78.3 mt . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.335 -179.986 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 5.3 t . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.988 -0.375 . . . . 0.0 109.988 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -131.8 153.48 20.5 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.459 1.099 . . . . 0.0 110.98 -179.937 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -102.34 136.03 42.89 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 0.776 . . . . 0.0 109.297 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' TYR . . . . . . . . . . . . . 81.8 m-85 -138.05 144.67 41.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 110.97 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . 0.453 ' HG3' ' CG2' ' A' ' 40' ' ' VAL . 2.7 tt0 -112.14 129.74 56.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 0.0 110.29 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.411 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.8 OUTLIER -55.83 148.91 15.75 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.491 1.119 . . . . 0.0 109.308 179.942 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 12.8 mm-40 -145.87 -59.65 0.32 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.295 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 16.7 m -95.26 126.34 40.51 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 110.015 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 13.9 pm0 -142.16 150.26 40.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 110.275 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 8.3 mm-40 -127.34 116.71 20.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 0.0 110.339 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.9 m-80 45.28 66.9 0.81 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 109.25 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . 0.494 ' HA ' ' CE2' ' A' ' 122' ' ' PHE . 40.2 p90 -77.73 -37.83 48.47 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 111.021 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.443 ' N ' ' CD1' ' A' ' 17' ' ' PHE . 3.4 pt-20 -68.23 -23.08 64.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.451 1.095 . . . . 0.0 110.275 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -53.26 -40.0 64.29 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.495 1.122 . . . . 0.0 109.263 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 12.1 t80 -64.99 -33.63 76.52 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.537 1.148 . . . . 0.0 111.008 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' MET . . . . . 0.457 ' HG2' ' CD2' ' A' ' 26' ' ' LEU . 2.6 mtt -76.26 -41.18 49.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 111.015 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 7.0 mttm -65.33 -28.43 69.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 109.281 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -60.25 -47.52 85.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.443 ' CG1' HD13 ' A' ' 26' ' ' LEU . 0.7 OUTLIER -82.69 -24.64 8.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.448 1.092 . . . . 0.0 109.327 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 96.76 59.6 1.0 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.493 1.12 . . . . 0.0 110.994 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.457 ' CD2' ' HG2' ' A' ' 21' ' ' MET . 0.1 OUTLIER -91.3 150.41 41.38 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.544 0.79 . . . . 0.0 109.306 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 168.83 23.97 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.508 1.794 . . . . 0.0 111.022 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -74.84 -33.68 62.18 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 110.254 -179.951 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -60.67 -48.34 82.24 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.13 . . . . 0.0 110.302 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 49.3 mt -71.67 -36.43 70.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 109.351 179.905 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 47.5 mt -66.19 -43.72 91.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 109.333 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 6.7 tt0 -69.3 -26.65 64.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 0.0 110.304 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . 0.44 ' O ' ' N ' ' A' ' 36' ' ' ASP . 1.4 tttt -71.51 -52.19 19.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.118 . . . . 0.0 109.353 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -43.59 -60.73 3.16 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.515 1.134 . . . . 0.0 110.973 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 5.4 ptmt -55.88 -25.25 41.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 0.781 . . . . 0.0 109.314 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' ASP . . . . . 0.44 ' N ' ' O ' ' A' ' 33' ' ' LYS . 1.4 t0 -75.92 -9.95 59.02 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.503 1.127 . . . . 0.0 109.202 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 21.1 mt -118.91 123.04 70.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.433 1.083 . . . . 0.0 109.312 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 4.2 mttt -74.24 84.21 1.88 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 109.249 -179.942 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -49.65 129.79 25.96 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.432 1.082 . . . . 0.0 110.985 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' VAL . . . . . 0.453 ' CG2' ' HG3' ' A' ' 10' ' ' GLN . 54.1 t -128.94 151.12 35.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.464 0.744 . . . . 0.0 109.322 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 15.9 p -131.32 110.29 10.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.566 1.166 . . . . 0.0 109.973 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 14.2 mt-10 -94.51 133.53 38.02 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.531 1.145 . . . . 0.0 110.302 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 43' ' ' ILE . . . . . . . . . . . . . 7.4 mt -107.73 127.71 63.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.564 1.165 . . . . 0.0 109.313 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . 0.51 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 61.2 t -116.97 131.86 68.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.113 . . . . 0.0 109.298 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 9.9 tm0? -134.97 132.86 38.88 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 110.263 -179.941 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 46' ' ' ASN . . . . . 0.443 ' O ' ' N ' ' A' ' 49' ' ' HIS . 19.1 m-20 -162.89 139.62 7.52 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.51 1.131 . . . . 0.0 109.261 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.468 ' O ' ' CB ' ' A' ' 48' ' ' LYS . . . 40.43 34.98 0.73 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.546 1.154 . . . . 0.0 111.012 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . 0.576 ' O ' ' CE1' ' A' ' 50' ' ' PHE . 0.0 OUTLIER 86.38 -40.61 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.483 0.755 . . . . 0.0 109.354 -179.936 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 49' ' ' HIS . . . . . 0.486 ' CD2' HG21 ' A' ' 66' ' ' THR . 3.2 m170 -70.24 132.83 46.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 109.567 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 50' ' ' PHE . . . . . 0.576 ' CE1' ' O ' ' A' ' 48' ' ' LYS . 34.7 m-85 -105.68 153.5 21.75 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 111.024 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 51' ' ' LYS . . . . . 0.51 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 2.4 ttmt -112.74 138.88 48.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 109.306 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 50.1 m-85 -109.8 147.67 32.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.424 1.078 . . . . 0.0 111.019 -179.938 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 99.4 m -136.96 139.54 41.57 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.463 1.102 . . . . 0.0 110.423 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 44.2 mm -108.89 122.29 63.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.442 1.089 . . . . 0.0 109.348 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 55' ' ' THR . . . . . 0.408 ' CG2' ' O ' ' A' ' 55' ' ' THR . 9.9 m -110.16 48.23 0.91 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.497 1.123 . . . . 0.0 110.438 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -88.06 97.61 11.07 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.552 1.158 . . . . 0.0 109.306 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 56.32 -106.9 0.73 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.511 1.132 . . . . 0.0 110.965 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -111.98 -2.02 15.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.442 0.731 . . . . 0.0 110.006 -179.935 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -87.85 123.05 32.22 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -128.56 153.27 37.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.318 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 96.3 mt -138.29 133.36 43.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.543 1.152 . . . . 0.0 109.293 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -120.32 118.6 30.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.258 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 29.8 p-10 -156.41 157.35 35.43 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.504 1.128 . . . . 0.0 109.268 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 64' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -111.6 149.71 31.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.442 1.089 . . . . 0.0 110.259 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 65' ' ' PHE . . . . . 0.596 ' CE1' ' O ' ' A' ' 66' ' ' THR . 7.6 t80 -136.69 154.73 50.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.431 1.082 . . . . 0.0 110.991 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 66' ' ' THR . . . . . 0.596 ' O ' ' CE1' ' A' ' 65' ' ' PHE . 25.4 m -116.64 152.34 34.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.131 . . . . 0.0 110.389 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 67' ' ' VAL . . . . . 0.471 ' O ' ' N ' ' A' ' 69' ' ' GLU . 1.2 p -66.84 161.58 3.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 109.29 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 68' ' ' GLY . . . . . 0.441 ' N ' ' CG2' ' A' ' 67' ' ' VAL . . . 38.01 29.09 0.05 OUTLIER Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.507 1.13 . . . . 0.0 110.967 179.943 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . 0.471 ' N ' ' O ' ' A' ' 67' ' ' VAL . 2.7 tt0 -125.26 135.62 52.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 0.767 . . . . 0.0 110.351 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . 0.4 ' N ' ' HG3' ' A' ' 69' ' ' GLU . 3.1 tt0 -94.47 107.96 19.91 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.477 1.11 . . . . 0.0 110.315 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 71' ' ' CYS . . . . . . . . . . . . . 26.1 m -109.81 178.49 4.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 108.31 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 15.0 pt-20 -122.28 129.7 52.45 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.485 1.115 . . . . 0.0 110.315 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 3.1 pp -125.42 134.51 52.1 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.554 1.159 . . . . 0.0 109.242 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -76.09 115.0 15.38 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.517 1.136 . . . . 0.0 110.322 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 75' ' ' THR . . . . . . . . . . . . . 71.6 p -58.92 -168.04 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.507 1.13 . . . . 0.0 110.471 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 1.1 ptt? -98.33 -10.96 23.04 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 110.99 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 22.7 m -97.13 3.23 51.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.456 1.097 . . . . 0.0 110.375 -179.944 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 82.07 60.68 2.12 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.431 1.082 . . . . 0.0 111.025 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -146.62 140.11 25.79 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.406 0.709 . . . . 0.0 110.313 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 7.1 pttm -105.23 112.94 26.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.288 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 1.1 m -120.69 152.19 23.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.533 1.145 . . . . 0.0 109.277 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -93.29 113.32 25.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 109.266 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 2.6 m -104.73 151.33 23.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.128 . . . . 0.0 110.43 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -139.49 132.6 37.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.265 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 85' ' ' VAL . . . . . 0.56 HG23 ' CZ ' ' A' ' 65' ' ' PHE . 21.9 t -106.36 124.89 62.05 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.445 1.091 . . . . 0.0 109.288 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 86' ' ' GLN . . . . . 0.414 ' N ' ' O ' ' A' ' 94' ' ' VAL . 2.8 tt0 -112.95 140.12 48.03 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.473 1.108 . . . . 0.0 110.303 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . 0.432 ' CD1' ' C ' ' A' ' 87' ' ' LEU . 0.2 OUTLIER -108.75 121.65 45.51 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.551 1.157 . . . . 0.0 109.261 -179.944 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -146.3 100.05 3.31 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.575 1.172 . . . . 0.0 110.328 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 131.75 -150.16 19.48 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.509 1.131 . . . . 0.0 110.976 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -110.25 -17.88 13.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 0.741 . . . . 0.0 109.327 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 3.9 p-10 -165.53 49.93 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 109.3 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 5.8 tttt -137.66 131.37 31.37 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.482 1.114 . . . . 0.0 109.322 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 8.7 mt -122.71 137.18 54.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.115 . . . . 0.0 109.284 -179.936 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 94' ' ' VAL . . . . . 0.414 ' O ' ' N ' ' A' ' 86' ' ' GLN . 12.2 t -118.33 117.07 53.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 109.252 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -134.12 147.32 50.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 0.0 110.398 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 96' ' ' THR . . . . . 0.407 ' CG2' ' O ' ' A' ' 100' ' ' ILE . 1.4 m -134.27 155.78 49.59 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.539 1.149 . . . . 0.0 110.435 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 97' ' ' PHE . . . . . 0.571 ' CD2' ' HB ' ' A' ' 100' ' ' ILE . 0.1 OUTLIER -143.29 124.19 14.31 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.553 1.158 . . . . 0.0 110.908 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 98' ' ' LYS . . . . . 0.437 ' CD ' ' HB2' ' A' ' 97' ' ' PHE . 0.0 OUTLIER 64.03 -79.74 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.133 . . . . 0.0 109.284 179.918 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 99' ' ' ASN . . . . . 0.437 ' N ' ' O ' ' A' ' 97' ' ' PHE . 0.6 OUTLIER -160.92 27.5 0.14 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.551 1.157 . . . . 0.0 109.329 179.96 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 100' ' ' ILE . . . . . 0.571 ' HB ' ' CD2' ' A' ' 97' ' ' PHE . 90.4 mt -103.44 126.91 57.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 109.291 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 1.1 pttp -84.78 122.78 29.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 109.275 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 102' ' ' SER . . . . . 0.434 ' HB2' ' CE1' ' A' ' 97' ' ' PHE . 0.2 OUTLIER -120.95 156.58 31.78 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.49 1.119 . . . . 0.0 109.992 179.988 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 103' ' ' VAL . . . . . 0.406 ' N ' ' OG1' ' A' ' 114' ' ' THR . 41.7 t -145.49 121.0 3.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.106 . . . . 0.0 109.258 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -105.59 139.09 40.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 110.392 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -145.48 131.2 18.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.147 . . . . 0.0 110.352 179.915 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -98.02 120.17 37.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.125 . . . . 0.0 109.347 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 2.2 t30 -138.02 109.69 7.07 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.543 1.152 . . . . 0.0 109.284 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 50.88 -126.32 25.72 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.55 1.156 . . . . 0.0 110.992 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -104.57 23.5 13.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 0.755 . . . . 0.0 109.299 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 110' ' ' ILE . . . . . . . . . . . . . 4.3 mt -122.64 145.66 29.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.11 . . . . 0.0 109.285 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 13.4 tt -133.09 129.57 57.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 109.344 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 5.0 m -113.12 134.69 54.43 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.535 1.147 . . . . 0.0 110.426 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 5.2 t-20 -121.43 130.11 53.39 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.119 . . . . 0.0 109.28 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 114' ' ' THR . . . . . 0.406 ' OG1' ' N ' ' A' ' 103' ' ' VAL . 18.9 p -99.58 126.01 45.48 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.498 1.124 . . . . 0.0 110.407 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 5.4 mtt -145.79 124.62 12.66 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.533 1.146 . . . . 0.0 111.038 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 6.8 t -111.27 117.73 33.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.095 . . . . 0.0 110.39 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 117' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -142.72 114.66 8.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.435 1.084 . . . . 0.0 109.323 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 81.09 26.95 51.46 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.447 1.092 . . . . 0.0 111.036 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 119' ' ' ASP . . . . . . . . . . . . . 1.9 t0 74.66 8.91 4.28 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.545 0.791 . . . . 0.0 109.304 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 120' ' ' ILE . . . . . . . . . . . . . 23.0 mt -114.96 121.38 66.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.482 1.114 . . . . 0.0 109.266 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 6.0 p -100.92 121.17 51.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.562 1.163 . . . . 0.0 109.259 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 122' ' ' PHE . . . . . 0.494 ' CE2' ' HA ' ' A' ' 17' ' ' PHE . 3.2 t80 -112.12 150.51 30.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 110.986 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -128.52 151.73 49.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.444 1.09 . . . . 0.0 109.31 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -118.0 128.42 54.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 110.252 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 5.2 mp -119.2 136.46 56.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.557 1.161 . . . . 0.0 109.356 179.906 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 1.2 m -144.38 153.98 42.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.991 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.45 166.52 14.01 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.476 1.11 . . . . 0.0 109.313 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 128' ' ' ARG . . . . . 0.408 ' O ' ' C ' ' A' ' 129' ' ' ILE . 1.6 ttt180 -64.71 99.37 0.32 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 110.363 179.948 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 129' ' ' ILE . . . . . 0.408 ' C ' ' O ' ' A' ' 128' ' ' ARG . 3.2 mm . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 0.0 109.291 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.973 -0.38 . . . . 0.0 109.973 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -99.51 175.54 28.08 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.471 1.107 . . . . 0.0 111.045 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 7.9 mtpt -136.69 133.36 36.06 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.598 0.822 . . . . 0.0 109.246 -179.949 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' TYR . . . . . 0.556 ' CE2' HD11 ' A' ' 111' ' ' ILE . 72.7 m-85 -128.74 150.3 50.34 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.55 1.156 . . . . 0.0 110.999 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -128.51 137.01 51.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 110.33 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.42 HD11 ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -44.29 131.47 6.2 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.197 -179.96 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.5 mm-40 -110.23 -75.37 0.62 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.464 1.102 . . . . 0.0 110.25 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 4.1 m -133.14 151.2 52.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 110.018 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.4 pm0 -141.93 152.79 43.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 110.264 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -118.47 118.16 30.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 110.257 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 4.7 m120 40.16 63.95 0.99 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 0.0 109.253 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . 0.56 ' CD1' ' N ' ' A' ' 18' ' ' GLU . 45.7 p90 -72.74 -47.19 49.0 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.477 1.111 . . . . 0.0 111.032 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.56 ' N ' ' CD1' ' A' ' 17' ' ' PHE . 1.5 mt-10 -52.71 -44.07 66.09 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.488 1.118 . . . . 0.0 110.318 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -49.58 -45.41 47.83 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.489 1.118 . . . . 0.0 109.271 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 28.4 t80 -65.23 -21.92 66.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 111.027 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' MET . . . . . 0.403 ' HB3' ' CB ' ' A' ' 26' ' ' LEU . 7.3 mmt -88.8 -39.1 14.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.55 1.156 . . . . 0.0 111.015 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 9.0 mttt -68.43 -23.5 64.62 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 109.294 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -59.58 -41.64 90.7 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.442 1.089 . . . . 0.0 109.311 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.469 ' CD1' HD21 ' A' ' 26' ' ' LEU . 7.0 pt -85.5 -23.89 7.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.546 1.154 . . . . 0.0 109.253 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 104.37 52.92 0.85 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.529 1.143 . . . . 0.0 110.961 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.469 HD21 ' CD1' ' A' ' 24' ' ' ILE . 0.2 OUTLIER -81.35 135.0 50.77 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.452 0.736 . . . . 0.0 109.252 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' PRO . . . . . 0.403 ' HD3' ' HA ' ' A' ' 26' ' ' LEU . 18.3 Cg_endo -74.94 172.55 16.12 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.483 1.78 . . . . 0.0 111.008 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 17.6 pt-20 -77.93 -40.48 39.51 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.403 1.065 . . . . 0.0 110.333 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -58.96 -39.7 82.49 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 110.339 179.938 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 19.1 mt -71.67 -46.39 59.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.154 . . . . 0.0 109.277 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . 0.439 HG21 ' CG ' ' A' ' 18' ' ' GLU . 74.5 mt -62.9 -44.41 99.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 109.247 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 23.8 mm-40 -66.29 -26.88 67.53 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.475 1.109 . . . . 0.0 110.313 -179.956 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.6 mttt -77.09 -52.86 8.58 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.535 1.147 . . . . 0.0 109.332 179.938 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -59.23 -42.04 97.05 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.47 1.106 . . . . 0.0 110.995 -179.943 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 3.7 tttm -60.66 -25.92 66.7 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 0.757 . . . . 0.0 109.304 179.957 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -85.6 -8.92 57.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.367 179.939 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 5.3 mm -114.73 113.15 42.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.557 1.161 . . . . 0.0 109.325 179.938 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.89 105.57 0.33 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 109.268 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -47.14 102.92 0.05 OUTLIER Glycine 0 CA--C 1.531 1.079 0 O-C-N 124.49 1.119 . . . . 0.0 110.98 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' VAL . . . . . . . . . . . . . 84.0 t -108.02 140.44 26.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.529 0.782 . . . . 0.0 109.308 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -136.98 108.0 6.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.595 1.184 . . . . 0.0 109.979 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 43.8 mt-10 -90.35 139.68 30.43 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.571 1.169 . . . . 0.0 110.273 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 43' ' ' ILE . . . . . . . . . . . . . 1.7 pt -105.87 122.16 59.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 109.269 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . 0.49 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 23.0 t -115.28 125.48 72.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 0.0 109.315 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -134.18 128.74 34.63 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.495 1.122 . . . . 0.0 110.265 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 5.5 t30 -144.14 69.62 1.28 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 109.338 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 103.95 -99.71 1.75 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.541 1.151 . . . . 0.0 111.027 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . 0.401 ' O ' ' CE1' ' A' ' 50' ' ' PHE . 0.3 OUTLIER -115.86 -37.79 3.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.475 0.75 . . . . 0.0 109.278 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 49' ' ' HIS . . . . . . . . . . . . . 4.8 p80 -84.31 137.29 33.52 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.488 1.117 . . . . 0.0 109.619 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 50' ' ' PHE . . . . . 0.401 ' CE1' ' O ' ' A' ' 48' ' ' LYS . 62.0 m-85 -115.85 147.11 41.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.136 . . . . 0.0 111.05 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 51' ' ' LYS . . . . . 0.49 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 0.0 OUTLIER -99.88 148.57 24.31 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.502 1.126 . . . . 0.0 109.317 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 32.9 m-85 -131.51 155.87 46.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.153 . . . . 0.0 111.002 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 11.9 m -137.09 142.57 42.36 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.51 1.131 . . . . 0.0 110.36 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 6.7 mm -110.3 122.67 65.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.459 1.099 . . . . 0.0 109.328 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 3.9 m -112.78 74.29 0.86 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 110.395 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 56' ' ' ALA . . . . . 0.404 ' O ' ' C ' ' A' ' 57' ' ' GLY . . . -89.86 -165.3 1.31 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.541 1.151 . . . . 0.0 109.359 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 57' ' ' GLY . . . . . 0.404 ' C ' ' O ' ' A' ' 56' ' ' ALA . . . -37.77 -72.32 0.18 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.538 1.149 . . . . 0.0 110.967 -179.944 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 97.0 p -150.54 63.65 0.94 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.541 0.789 . . . . 0.0 110.015 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 17.4 ptmt -166.98 141.89 4.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 0.0 109.373 179.944 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -126.88 153.48 35.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 109.278 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 62.5 mt -130.61 131.89 64.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.271 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 11.2 pt20 -111.88 118.71 36.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 110.296 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 11.4 p-10 -156.55 142.38 17.88 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.429 1.081 . . . . 0.0 109.28 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 64' ' ' GLU . . . . . 0.423 ' HG2' ' CG ' ' A' ' 51' ' ' LYS . 27.2 mt-10 -109.86 145.03 37.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 110.277 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 65' ' ' PHE . . . . . 0.487 ' CE2' ' HB2' ' A' ' 71' ' ' CYS . 3.1 t80 -132.55 147.07 52.35 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.456 1.097 . . . . 0.0 110.986 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 1.4 t -120.65 149.85 41.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.122 . . . . 0.0 110.408 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 67' ' ' VAL . . . . . . . . . . . . . 3.9 t -92.49 161.33 2.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.601 1.188 . . . . 0.0 109.313 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 96.67 -34.9 4.7 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.482 1.113 . . . . 0.0 110.917 179.913 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 9.8 pt-20 -124.28 167.15 14.71 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.52 0.777 . . . . 0.0 110.234 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 16.2 pt-20 -97.68 131.81 43.89 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.478 1.111 . . . . 0.0 110.262 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 71' ' ' CYS . . . . . 0.487 ' HB2' ' CE2' ' A' ' 65' ' ' PHE . 84.7 m -118.76 157.13 28.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.125 . . . . 0.0 108.277 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 18.0 tt0 -109.34 119.53 39.75 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.474 1.109 . . . . 0.0 110.39 179.924 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 1.8 pt? -125.46 150.09 47.65 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 109.304 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 74' ' ' GLU . . . . . 0.403 ' HG3' ' CG ' ' A' ' 80' ' ' LYS . 0.5 OUTLIER -76.73 116.93 17.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 0.0 110.28 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 75' ' ' THR . . . . . . . . . . . . . 91.1 m -73.26 172.66 10.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 110.436 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 2.8 ptm -81.53 0.87 36.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 111.043 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -94.29 0.01 55.31 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.528 1.143 . . . . 0.0 110.403 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 77.37 60.34 2.86 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.502 1.126 . . . . 0.0 110.943 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 10.6 pt-20 -161.83 179.58 7.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 0.754 . . . . 0.0 110.288 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 80' ' ' LYS . . . . . 0.403 ' CG ' ' HG3' ' A' ' 74' ' ' GLU . 9.7 mtmt -125.47 113.9 18.11 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.11 . . . . 0.0 109.285 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 22.9 m -120.82 145.39 27.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.317 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.87 111.08 23.22 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.434 1.084 . . . . 0.0 109.343 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -105.86 154.76 20.09 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.104 . . . . 0.0 110.434 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 3.9 p -122.28 132.34 71.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.27 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 85' ' ' VAL . . . . . 0.444 HG22 ' CE1' ' A' ' 65' ' ' PHE . 61.8 t -102.15 124.63 56.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 109.301 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 4.3 tt0 -114.98 153.65 30.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.518 1.137 . . . . 0.0 110.315 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . 0.474 ' CD1' ' C ' ' A' ' 87' ' ' LEU . 0.2 OUTLIER -123.04 129.74 51.88 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.499 1.125 . . . . 0.0 109.265 -179.932 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -147.93 95.26 2.46 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.55 1.156 . . . . 0.0 110.328 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 133.0 -144.42 16.35 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.45 1.094 . . . . 0.0 111.055 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -106.28 -37.72 6.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.554 0.796 . . . . 0.0 109.287 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 53.0 m-20 -147.58 55.53 1.08 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.591 1.182 . . . . 0.0 109.26 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 4.5 tttt -135.73 129.25 32.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.304 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 1.2 mt -121.28 139.17 53.76 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.508 1.13 . . . . 0.0 109.251 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 22.0 t -123.71 117.17 50.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.115 . . . . 0.0 109.31 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -133.63 148.08 51.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 110.417 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 96' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -122.48 154.4 37.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 110.441 179.91 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 97' ' ' PHE . . . . . 0.567 ' CD1' ' C ' ' A' ' 97' ' ' PHE . 0.1 OUTLIER -143.31 107.28 4.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 111.005 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 98' ' ' LYS . . . . . 0.453 ' HB2' ' CE1' ' A' ' 97' ' ' PHE . 0.0 OUTLIER 68.12 -141.87 0.11 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 -179.966 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 5.6 t30 -87.72 14.59 8.26 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 100' ' ' ILE . . . . . . . . . . . . . 8.5 mt -100.23 135.4 36.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.312 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 101' ' ' LYS . . . . . 0.405 ' O ' ' CG ' ' A' ' 101' ' ' LYS . 0.1 OUTLIER -107.65 118.58 37.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.394 1.059 . . . . 0.0 109.353 179.978 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 7.9 p -121.21 153.67 37.28 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.534 1.146 . . . . 0.0 110.014 -179.946 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 39.6 t -134.62 121.15 34.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.107 . . . . 0.0 109.304 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -105.26 138.97 40.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.458 1.099 . . . . 0.0 110.404 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 3.6 tt0 -145.71 129.79 17.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.102 . . . . 0.0 110.306 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -106.12 120.39 41.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.532 1.145 . . . . 0.0 109.219 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -140.2 122.53 15.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.34 179.946 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 51.13 -105.57 0.21 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.499 1.124 . . . . 0.0 111.016 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -127.0 15.04 7.38 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.523 0.778 . . . . 0.0 109.336 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 110' ' ' ILE . . . . . . . . . . . . . 4.4 mp -112.3 146.62 16.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.487 1.117 . . . . 0.0 109.36 179.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 111' ' ' ILE . . . . . 0.556 HD11 ' CE2' ' A' ' 9' ' ' TYR . 42.2 mt -125.66 125.03 67.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.119 . . . . 0.0 109.289 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 22.8 m -109.12 112.77 25.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.561 1.163 . . . . 0.0 110.378 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 8.7 m-20 -129.81 130.1 44.88 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.615 1.197 . . . . 0.0 109.249 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -111.7 153.41 26.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 110.419 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 7.5 mmt -146.16 136.32 23.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.454 1.096 . . . . 0.0 111.037 -179.945 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 1.4 t -120.39 115.18 23.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 110.394 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 117' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -144.41 141.88 29.95 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 49.28 41.36 31.36 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.538 1.149 . . . . 0.0 111.002 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 119' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER 58.2 24.01 10.92 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.479 0.752 . . . . 0.0 109.252 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 120' ' ' ILE . . . . . 0.675 ' CG2' ' CZ ' ' A' ' 122' ' ' PHE . 14.8 mt -122.83 119.62 58.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.569 1.168 . . . . 0.0 109.327 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 9.5 p -115.88 131.04 69.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.597 1.185 . . . . 0.0 109.27 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 122' ' ' PHE . . . . . 0.675 ' CZ ' ' CG2' ' A' ' 120' ' ' ILE . 20.4 m-85 -127.35 165.77 19.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.52 1.137 . . . . 0.0 110.996 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 62.0 pttt -124.85 146.12 49.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 0.0 109.278 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 12.8 ptp180 -132.26 138.97 48.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 110.299 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 17.4 mt -117.32 140.68 39.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.46 1.1 . . . . 0.0 109.263 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -136.02 164.24 28.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.413 1.071 . . . . 0.0 109.995 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 23.2 tttt -149.22 143.84 26.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 109.257 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 43.0 ttt180 -64.17 97.55 0.19 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 110.256 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 129' ' ' ILE . . . . . . . . . . . . . 71.9 mt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.117 . . . . 0.0 109.286 179.954 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 28.5 t . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.012 -0.366 . . . . 0.0 110.012 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -141.27 -143.69 4.3 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.505 1.128 . . . . 0.0 110.998 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -123.39 153.47 40.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 0.764 . . . . 0.0 109.288 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' TYR . . . . . 0.567 ' CE1' ' HB3' ' A' ' 126' ' ' SER . 0.5 OUTLIER -132.81 139.34 47.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.525 1.141 . . . . 0.0 111.034 -179.991 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . 0.499 ' N ' ' CD1' ' A' ' 9' ' ' TYR . 2.1 tt0 -130.95 132.86 45.33 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.428 1.08 . . . . 0.0 110.352 -179.928 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.463 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.7 OUTLIER -52.58 114.32 1.35 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.475 1.11 . . . . 0.0 109.282 179.976 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -92.33 -58.29 2.42 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.597 1.185 . . . . 0.0 110.288 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -147.88 168.57 21.89 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.492 1.12 . . . . 0.0 109.953 -179.927 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . 0.413 ' NE2' HD23 ' A' ' 11' ' ' LEU . 2.0 mt-30 -146.52 145.88 30.31 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.565 1.166 . . . . 0.0 110.289 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 14.2 tt0 -127.36 125.22 40.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.319 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.9 m120 45.6 41.4 7.02 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.126 . . . . 0.0 109.275 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . 0.584 ' CD1' ' N ' ' A' ' 18' ' ' GLU . 49.9 p90 -64.36 -46.99 81.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 110.971 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.584 ' N ' ' CD1' ' A' ' 17' ' ' PHE . 3.3 pt-20 -72.94 -20.26 61.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 110.303 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -66.92 -36.64 82.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.131 . . . . 0.0 109.341 -179.955 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' PHE . . . . . 0.562 ' CE2' ' HE3' ' A' ' 115' ' ' MET . 41.1 t80 -64.75 -24.33 67.53 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 110.97 179.958 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' MET . . . . . 0.422 ' HB2' ' CD1' ' A' ' 31' ' ' ILE . 0.0 OUTLIER -85.35 -34.62 21.77 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.511 1.132 . . . . 0.0 111.021 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 13.1 mmtt -69.66 -27.69 65.24 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.478 1.111 . . . . 0.0 109.247 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -58.28 -48.01 81.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.569 1.168 . . . . 0.0 109.287 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 2.8 pt -80.55 -22.16 11.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.406 1.066 . . . . 0.0 109.306 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 96.13 55.5 1.28 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.508 1.13 . . . . 0.0 111.036 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 1.2 tp -91.82 142.89 27.05 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.522 0.778 . . . . 0.0 109.351 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' PRO . . . . . 0.43 ' O ' ' CG1' ' A' ' 31' ' ' ILE . 18.2 Cg_endo -75.03 172.45 16.35 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.489 1.784 . . . . 0.0 110.953 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 16.8 pt-20 -69.39 -25.3 64.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 0.0 110.345 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -58.98 -48.77 80.36 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.449 1.093 . . . . 0.0 110.276 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 14.7 mt -72.23 -34.91 68.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 109.324 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . 0.43 ' CG1' ' O ' ' A' ' 27' ' ' PRO . 1.2 mm -66.68 -43.96 89.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.438 1.086 . . . . 0.0 109.339 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 2.9 mt-30 -72.91 -26.3 61.36 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.534 1.146 . . . . 0.0 110.294 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -89.41 17.83 5.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 109.276 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -137.61 -55.45 0.05 OUTLIER Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.525 1.141 . . . . 0.0 110.987 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 1.8 pttt -63.36 -23.56 67.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 0.755 . . . . 0.0 109.32 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 2.6 t70 -90.08 -5.23 56.78 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.13 . . . . 0.0 109.297 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 49.3 mt -112.18 116.5 52.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.104 . . . . 0.0 109.295 -179.935 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . 0.441 ' CG ' ' HB3' ' A' ' 11' ' ' LEU . 0.6 OUTLIER -62.52 113.76 3.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 109.298 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -53.41 89.24 0.01 OUTLIER Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.469 1.105 . . . . 0.0 110.997 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' VAL . . . . . 0.435 ' N ' ' O ' ' A' ' 38' ' ' LYS . 3.5 t -111.28 130.22 65.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.483 0.755 . . . . 0.0 109.307 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 78.5 p -152.1 145.68 24.94 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.569 1.168 . . . . 0.0 109.991 -179.955 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 -93.77 128.34 39.96 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.537 1.148 . . . . 0.0 110.239 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 43' ' ' ILE . . . . . . . . . . . . . 16.4 mt -97.91 125.04 51.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.546 1.154 . . . . 0.0 109.256 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . 0.515 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 13.2 t -113.29 120.9 64.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 109.373 179.9 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 14.7 mt-30 -134.6 121.86 21.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.429 1.081 . . . . 0.0 110.304 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 46' ' ' ASN . . . . . 0.41 ' HB3' ' NE2' ' A' ' 49' ' ' HIS . 5.4 t-20 -142.01 106.27 4.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 109.253 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 62.95 -104.74 0.85 Allowed Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.472 1.108 . . . . 0.0 110.991 179.908 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 4.9 mmtp -110.9 -28.68 8.26 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.576 0.809 . . . . 0.0 109.342 179.936 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 49' ' ' HIS . . . . . 0.41 ' NE2' ' HB3' ' A' ' 46' ' ' ASN . 7.6 p80 -86.87 133.55 33.61 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.134 . . . . 0.0 109.616 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -127.51 156.07 42.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 1.152 . . . . 0.0 111.022 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 51' ' ' LYS . . . . . 0.515 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 0.2 OUTLIER -118.23 133.75 55.62 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.592 1.183 . . . . 0.0 109.288 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 48.4 t80 -115.62 156.17 26.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 0.0 111.064 179.939 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 53' ' ' THR . . . . . 0.422 ' CG2' HG11 ' A' ' 60' ' ' VAL . 18.9 m -137.07 143.01 42.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 110.354 -179.952 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 3.8 mp -108.01 125.44 64.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.553 1.158 . . . . 0.0 109.289 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 6.1 m -117.22 51.65 1.01 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.504 1.127 . . . . 0.0 110.417 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -85.41 104.61 15.37 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.449 1.093 . . . . 0.0 109.24 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 64.49 -101.42 0.51 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.497 1.123 . . . . 0.0 110.961 179.932 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -138.78 76.25 1.56 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 0.752 . . . . 0.0 110.014 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -173.56 115.82 0.24 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.133 . . . . 0.0 109.268 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . 0.422 HG11 ' CG2' ' A' ' 53' ' ' THR . 0.1 OUTLIER -109.17 147.48 13.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.585 1.178 . . . . 0.0 109.318 179.964 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 72.9 mt -128.67 132.01 68.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.328 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 62' ' ' GLN . . . . . 0.406 ' OE1' ' N ' ' A' ' 62' ' ' GLN . 8.4 pm0 -103.8 118.55 36.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 1.097 . . . . 0.0 110.31 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 81.8 m-20 -156.31 146.13 21.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.12 . . . . 0.0 109.252 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 64' ' ' GLU . . . . . 0.461 ' CB ' ' HG3' ' A' ' 51' ' ' LYS . 3.7 pt-20 -128.69 136.22 50.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.447 1.092 . . . . 0.0 110.303 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 24.1 p90 -127.52 163.53 23.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 0.0 110.976 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 7.9 m -118.66 139.43 51.53 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.42 1.075 . . . . 0.0 110.416 179.941 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 67' ' ' VAL . . . . . 0.423 ' CG2' ' N ' ' A' ' 68' ' ' GLY . 7.4 p -75.62 171.21 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 109.322 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 68' ' ' GLY . . . . . 0.423 ' N ' ' CG2' ' A' ' 67' ' ' VAL . . . 87.9 -39.25 3.12 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.488 1.117 . . . . 0.0 110.988 179.953 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -122.47 168.98 11.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 0.758 . . . . 0.0 110.273 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . 0.426 ' CG ' ' HB3' ' A' ' 82' ' ' LYS . 12.8 tt0 -90.3 138.08 31.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 110.337 179.932 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 71' ' ' CYS . . . . . . . . . . . . . 51.2 m -122.55 166.16 15.26 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.095 . . . . 0.0 108.285 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 2.4 pt-20 -110.55 130.99 55.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.093 . . . . 0.0 110.332 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 74.1 mt -139.98 135.9 33.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.408 1.067 . . . . 0.0 109.329 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 30.8 tt0 -81.45 112.31 18.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 110.266 -179.913 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 75' ' ' THR . . . . . . . . . . . . . 10.0 p -86.25 177.16 7.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 110.373 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -88.2 18.0 4.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 110.994 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 45.9 m -85.48 -17.63 35.9 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 110.346 -179.946 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 120.75 -35.02 3.85 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.467 1.105 . . . . 0.0 111.002 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 7.5 pt-20 -113.73 -177.19 3.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 0.743 . . . . 0.0 110.351 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 4.2 pttt -108.88 136.84 47.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.433 1.083 . . . . 0.0 109.316 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 33.8 m -120.83 153.79 24.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . 0.426 ' HB3' ' CG ' ' A' ' 70' ' ' GLU . 0.3 OUTLIER -99.54 111.83 24.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.364 179.963 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 2.0 p -100.37 137.75 38.37 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.468 1.105 . . . . 0.0 110.435 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 4.5 p -124.07 131.97 72.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.139 . . . . 0.0 109.255 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 85' ' ' VAL . . . . . . . . . . . . . 42.3 t -105.9 128.91 59.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.536 1.148 . . . . 0.0 109.306 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -114.51 159.42 20.38 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.477 1.11 . . . . 0.0 110.287 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -114.45 131.22 56.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.275 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -133.42 160.15 38.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 110.32 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 53.44 -123.26 25.06 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.502 1.126 . . . . 0.0 110.997 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -145.74 18.74 1.47 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 0.778 . . . . 0.0 109.289 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 91' ' ' ASN . . . . . 0.41 ' ND2' HD23 ' A' ' 106' ' ' LEU . 1.1 t-20 178.86 38.15 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 49.8 tttt -144.31 131.2 20.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.115 . . . . 0.0 109.314 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 5.1 mp -115.34 146.23 41.74 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.127 . . . . 0.0 109.277 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 40.6 t -123.64 116.93 49.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.543 1.152 . . . . 0.0 109.254 179.955 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -133.9 147.15 51.08 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.469 1.106 . . . . 0.0 110.357 179.941 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 96' ' ' THR . . . . . 0.49 ' CG2' ' O ' ' A' ' 100' ' ' ILE . 1.8 m -138.41 155.81 48.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.447 1.092 . . . . 0.0 110.364 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 97' ' ' PHE . . . . . 0.709 ' CE2' ' CG2' ' A' ' 100' ' ' ILE . 7.1 p90 -143.8 121.2 11.65 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 110.965 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 98' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 64.23 -141.44 0.28 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.435 1.084 . . . . 0.0 109.307 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -91.94 18.82 7.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.312 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 100' ' ' ILE . . . . . 0.709 ' CG2' ' CE2' ' A' ' 97' ' ' PHE . 3.7 mp -100.7 135.53 36.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.108 . . . . 0.0 109.321 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 101' ' ' LYS . . . . . 0.418 ' CD ' HG21 ' A' ' 116' ' ' THR . 0.6 OUTLIER -95.08 122.06 37.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -120.66 143.35 48.75 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.51 1.131 . . . . 0.0 110.048 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 3.0 t -139.06 120.94 16.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 0.0 109.257 -179.954 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -108.08 138.88 43.58 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.412 1.07 . . . . 0.0 110.378 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -145.74 152.36 39.45 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.542 1.151 . . . . 0.0 110.348 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 106' ' ' LEU . . . . . 0.41 HD23 ' ND2' ' A' ' 91' ' ' ASN . 13.2 tp -101.2 119.79 39.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 109.279 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 53.9 m-20 -137.52 100.6 4.26 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 109.298 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 58.83 -118.76 15.02 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.549 1.156 . . . . 0.0 110.988 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -115.2 11.39 16.26 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 0.745 . . . . 0.0 109.327 179.922 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 110' ' ' ILE . . . . . . . . . . . . . 4.5 mp -118.85 140.16 43.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 109.304 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 111' ' ' ILE . . . . . 0.422 HD11 ' N ' ' A' ' 111' ' ' ILE . 0.0 OUTLIER -121.98 119.54 58.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.47 1.106 . . . . 0.0 109.284 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 8.1 m -106.11 130.29 54.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.145 . . . . 0.0 110.361 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 113' ' ' ASN . . . . . 0.427 ' OD1' ' CG ' ' A' ' 124' ' ' ARG . 9.5 p-10 -108.64 145.03 35.6 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.441 1.088 . . . . 0.0 109.305 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -117.58 128.24 54.75 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 0.0 110.32 -179.914 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 115' ' ' MET . . . . . 0.562 ' HE3' ' CE2' ' A' ' 20' ' ' PHE . 9.0 ptm -146.82 132.09 18.47 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.462 1.102 . . . . 0.0 110.963 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 116' ' ' THR . . . . . 0.418 HG21 ' CD ' ' A' ' 101' ' ' LYS . 1.1 t -113.3 122.62 47.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 110.396 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 117' ' ' LEU . . . . . . . . . . . . . 2.6 tp -134.08 107.62 7.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.147 . . . . 0.0 109.327 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 118' ' ' GLY . . . . . 0.485 ' O ' ' CB ' ' A' ' 119' ' ' ASP . . . 88.27 -39.34 3.12 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.474 1.109 . . . . 0.0 110.948 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 119' ' ' ASP . . . . . 0.485 ' CB ' ' O ' ' A' ' 118' ' ' GLY . 0.8 OUTLIER 157.37 -26.12 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.482 0.754 . . . . 0.0 109.273 179.994 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 120' ' ' ILE . . . . . . . . . . . . . 7.5 mt -86.2 125.48 40.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.426 1.078 . . . . 0.0 109.304 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 4.1 p -92.85 128.16 44.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.297 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 122' ' ' PHE . . . . . 0.497 ' CD1' ' C ' ' A' ' 122' ' ' PHE . 1.3 t80 -102.13 132.96 47.71 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.574 1.171 . . . . 0.0 110.989 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -135.47 138.85 43.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.572 1.17 . . . . 0.0 109.256 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . 0.427 ' CG ' ' OD1' ' A' ' 113' ' ' ASN . 0.0 OUTLIER -128.74 137.72 51.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.148 . . . . 0.0 110.245 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 19.5 mt -98.99 118.87 46.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.543 1.152 . . . . 0.0 109.328 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 126' ' ' SER . . . . . 0.567 ' HB3' ' CE1' ' A' ' 9' ' ' TYR . 44.3 m -127.68 121.78 31.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 110.01 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -110.62 155.15 22.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 109.26 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 6.7 ttt85 -67.61 133.92 50.25 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.423 1.077 . . . . 0.0 110.314 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 129' ' ' ILE . . . . . 0.445 ' CD1' ' N ' ' A' ' 129' ' ' ILE . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.577 1.173 . . . . 0.0 109.316 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 110.032 -0.358 . . . . 0.0 110.032 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . 0.414 ' O ' ' CD1' ' A' ' 43' ' ' ILE . . . -136.98 139.49 10.63 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.46 1.1 . . . . 0.0 110.997 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 16.9 mttt -118.44 130.83 56.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.482 0.754 . . . . 0.0 109.247 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' TYR . . . . . . . . . . . . . 46.2 m-85 -109.17 138.5 45.43 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.518 1.136 . . . . 0.0 111.013 179.937 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 35.1 tt0 -107.29 130.79 54.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 110.322 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.9 mm? -43.29 101.61 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.537 1.148 . . . . 0.0 109.317 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 7.9 tm0? -70.27 -72.45 0.2 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.47 1.106 . . . . 0.0 110.323 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -143.43 167.53 21.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.135 . . . . 0.0 110.043 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.6 pt20 -144.21 153.93 42.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 0.0 110.281 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -137.83 116.88 12.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 110.321 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 73.1 m-20 41.51 69.76 0.32 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.551 1.157 . . . . 0.0 109.329 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -72.23 -43.04 65.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.123 . . . . 0.0 111.013 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . 0.43 ' O ' ' N ' ' A' ' 21' ' ' MET . 5.0 pt-20 -56.8 -22.66 37.92 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.536 1.148 . . . . 0.0 110.267 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -45.94 -45.52 15.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.552 1.157 . . . . 0.0 109.247 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 9.4 t80 -64.33 -31.43 72.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 110.929 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' MET . . . . . 0.442 ' HG2' ' CD1' ' A' ' 26' ' ' LEU . 2.8 mtt -75.81 -44.56 40.57 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.499 1.124 . . . . 0.0 110.971 -179.924 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 21.8 mmtt -64.26 -24.79 67.79 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.572 1.17 . . . . 0.0 109.308 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -62.73 -53.27 56.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 109.28 -179.934 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.459 HD11 ' CD1' ' A' ' 26' ' ' LEU . 4.8 pt -80.98 -24.35 10.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 109.268 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 91.03 58.76 1.45 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.533 1.146 . . . . 0.0 111.06 -179.919 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . 0.459 ' CD1' HD11 ' A' ' 24' ' ' ILE . 9.7 mt -85.37 156.15 59.67 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.5 0.765 . . . . 0.0 109.228 -179.893 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 168.73 24.18 Favored 'Trans proline' 0 C--N 1.359 1.115 0 O-C-N 124.532 1.806 . . . . 0.0 111.034 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 18.0 pt-20 -69.78 -31.98 70.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 110.315 -179.931 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -61.51 -48.06 82.76 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 0.0 110.311 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 53.5 mt -72.0 -36.46 69.73 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 109.306 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 9.6 mt -67.39 -42.22 87.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 109.266 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 5.3 mm-40 -71.2 -27.01 63.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 110.272 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . 0.401 ' O ' ' N ' ' A' ' 36' ' ' ASP . 0.1 OUTLIER -74.29 -55.38 6.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.421 1.076 . . . . 0.0 109.327 -179.966 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -49.77 -44.33 39.19 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.483 1.114 . . . . 0.0 111.026 179.939 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 4.5 tttt -67.4 -21.8 65.57 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.498 0.763 . . . . 0.0 109.299 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' ASP . . . . . 0.401 ' N ' ' O ' ' A' ' 33' ' ' LYS . 0.4 OUTLIER -83.88 -7.98 59.3 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.603 1.19 . . . . 0.0 109.357 179.949 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 45.7 mt -101.93 124.67 55.93 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.413 0 O-C-N 124.414 1.071 . . . . 0.0 109.278 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 12.4 pttt -174.89 101.83 0.09 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 109.313 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -137.91 -118.78 1.71 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.473 1.108 . . . . 0.0 110.948 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' VAL . . . . . . . . . . . . . 57.9 t -137.4 131.89 45.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.554 0.797 . . . . 0.0 109.313 -179.924 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 7.4 t -84.61 149.66 25.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 109.957 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 24.7 tt0 -102.27 143.69 31.74 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.423 1.077 . . . . 0.0 110.291 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 43' ' ' ILE . . . . . 0.414 ' CD1' ' O ' ' A' ' 7' ' ' GLY . 78.0 mt -114.91 127.39 72.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 109.322 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . 0.477 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 23.6 t -112.13 125.73 69.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 109.333 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -130.62 142.28 50.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.526 1.141 . . . . 0.0 110.326 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 46' ' ' ASN . . . . . 0.487 ' HB3' ' CE1' ' A' ' 49' ' ' HIS . 4.5 m-80 -160.48 76.95 0.61 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.535 1.147 . . . . 0.0 109.297 179.944 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 83.45 -106.61 2.83 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.542 1.151 . . . . 0.0 111.001 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 24.5 mmtt -108.83 -20.69 12.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.588 0.816 . . . . 0.0 109.295 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 49' ' ' HIS . . . . . 0.487 ' CE1' ' HB3' ' A' ' 46' ' ' ASN . 26.7 p80 -96.41 130.55 43.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.575 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 5.4 m-85 -119.12 155.72 31.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.365 1.041 . . . . 0.0 111.05 179.948 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 51' ' ' LYS . . . . . 0.477 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 0.0 OUTLIER -114.94 155.79 26.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 109.351 179.963 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 64.4 m-85 -122.9 145.09 48.77 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 111.02 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 97.5 m -136.9 141.67 42.73 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.136 . . . . 0.0 110.4 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 4.6 tp -108.04 117.09 52.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.143 . . . . 0.0 109.302 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 58.4 m -90.71 51.96 2.09 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.454 1.096 . . . . 0.0 110.396 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -89.17 140.77 29.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.325 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . -52.03 -31.08 32.1 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.536 1.147 . . . . 0.0 110.986 -179.908 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 17.5 p -58.59 -74.08 0.07 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.531 0.783 . . . . 0.0 110.064 179.942 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.88 -161.98 1.17 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -129.02 153.41 38.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.153 . . . . 0.0 109.283 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 69.6 mt -130.16 135.48 60.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.42 0 O-C-N 124.483 1.114 . . . . 0.0 109.242 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 26.0 mt-30 -108.84 122.52 47.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.402 1.064 . . . . 0.0 110.29 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 88.9 m-20 -144.23 142.61 30.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.556 1.16 . . . . 0.0 109.302 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 64' ' ' GLU . . . . . . . . . . . . . 22.2 pt-20 -123.96 148.98 46.49 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.579 1.174 . . . . 0.0 110.238 -179.904 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 65' ' ' PHE . . . . . 0.563 ' CE1' ' HB2' ' A' ' 71' ' ' CYS . 1.3 t80 -147.74 153.08 38.8 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.494 1.121 . . . . 0.0 111.018 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 86.8 m -121.37 144.51 48.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 110.383 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 67' ' ' VAL . . . . . 0.471 ' O ' ' N ' ' A' ' 69' ' ' GLU . 0.9 OUTLIER -61.23 159.93 2.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.423 1.077 . . . . 0.0 109.305 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 68' ' ' GLY . . . . . 0.422 ' N ' ' CG2' ' A' ' 67' ' ' VAL . . . 37.85 29.12 0.05 OUTLIER Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.515 1.135 . . . . 0.0 111.045 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . 0.471 ' N ' ' O ' ' A' ' 67' ' ' VAL . 3.5 mm-40 -125.43 168.9 12.95 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.426 0.721 . . . . 0.0 110.268 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . 0.422 ' CB ' HG23 ' A' ' 84' ' ' VAL . 12.8 pt-20 -127.34 125.94 41.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 110.295 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 71' ' ' CYS . . . . . 0.563 ' HB2' ' CE1' ' A' ' 65' ' ' PHE . 73.6 m -133.31 159.03 41.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 108.316 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 3.5 pt-20 -120.19 122.77 41.68 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.143 . . . . 0.0 110.276 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 19.3 mt -118.47 144.88 45.69 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.444 1.09 . . . . 0.0 109.345 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -76.23 114.67 15.17 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.536 1.148 . . . . 0.0 110.281 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 75' ' ' THR . . . . . 0.416 ' CG2' ' CG2' ' A' ' 81' ' ' VAL . 32.4 p -53.87 -176.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.461 1.1 . . . . 0.0 110.397 179.945 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -85.54 -9.45 57.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.564 1.165 . . . . 0.0 111.02 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 77.7 p -98.57 13.92 30.24 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 110.441 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 68.57 49.92 40.73 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.476 1.11 . . . . 0.0 111.009 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 4.2 mm-40 -135.85 147.9 48.43 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.553 0.796 . . . . 0.0 110.297 -179.93 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 39.3 pttt -97.26 121.18 38.87 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.614 1.196 . . . . 0.0 109.331 179.926 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . 0.416 ' CG2' ' CG2' ' A' ' 75' ' ' THR . 2.4 m -121.13 152.41 24.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.448 1.092 . . . . 0.0 109.326 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -100.39 114.56 28.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.437 1.086 . . . . 0.0 109.243 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 83' ' ' THR . . . . . 0.555 HG23 ' CE2' ' A' ' 97' ' ' PHE . 2.5 m -105.55 151.25 24.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.154 . . . . 0.0 110.447 179.939 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 84' ' ' VAL . . . . . 0.422 HG23 ' CB ' ' A' ' 70' ' ' GLU . 27.6 t -141.38 132.01 26.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.526 1.142 . . . . 0.0 109.315 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 85' ' ' VAL . . . . . 0.53 HG21 ' CD2' ' A' ' 65' ' ' PHE . 25.1 t -111.38 120.84 62.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 109.261 -179.941 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -117.35 152.28 35.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.476 1.11 . . . . 0.0 110.343 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . 0.539 ' CD1' ' C ' ' A' ' 87' ' ' LEU . 0.0 OUTLIER -99.87 153.62 19.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.528 1.142 . . . . 0.0 109.353 179.977 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . 0.436 ' O ' ' N ' ' A' ' 90' ' ' ASP . 0.2 OUTLIER -148.17 154.85 40.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 110.256 -179.92 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 53.49 -88.6 0.01 OUTLIER Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.458 1.099 . . . . 0.0 110.995 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 90' ' ' ASP . . . . . 0.436 ' N ' ' O ' ' A' ' 88' ' ' GLU . 14.4 t70 -165.25 -43.17 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.532 0.784 . . . . 0.0 109.311 179.953 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -119.75 31.43 6.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.25 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 13.9 tttp -123.84 139.14 54.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 109.354 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -124.64 135.7 53.31 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.517 1.136 . . . . 0.0 109.29 -179.946 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 15.6 t -120.59 116.71 50.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.123 . . . . 0.0 109.333 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -134.59 147.37 50.21 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.482 1.114 . . . . 0.0 110.415 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 96' ' ' THR . . . . . . . . . . . . . 1.3 m -125.27 156.69 38.18 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 110.47 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 97' ' ' PHE . . . . . 0.555 ' CE2' HG23 ' A' ' 83' ' ' THR . 0.2 OUTLIER -143.09 112.56 6.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.137 . . . . 0.0 110.961 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 98' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER 58.81 -138.38 0.79 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.319 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 -87.78 14.34 8.84 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.483 1.114 . . . . 0.0 109.266 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 100' ' ' ILE . . . . . . . . . . . . . 3.1 mt -100.72 135.33 37.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 109.308 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 101' ' ' LYS . . . . . 0.462 ' HG2' ' CG2' ' A' ' 116' ' ' THR . 0.0 OUTLIER -108.57 119.35 39.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.594 1.184 . . . . 0.0 109.279 179.984 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 31.4 p -120.51 156.25 31.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 110.015 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 47.9 t -133.41 121.44 41.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.443 1.089 . . . . 0.0 109.356 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -105.23 139.0 40.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 110.41 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 22.2 tt0 -145.38 139.45 26.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 110.313 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 106' ' ' LEU . . . . . 0.454 ' CD2' HD13 ' A' ' 111' ' ' ILE . 0.9 OUTLIER -101.58 119.2 38.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.263 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 3.7 m-20 -140.31 112.58 7.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.54 1.15 . . . . 0.0 109.333 179.949 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 45.16 -123.39 5.78 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.562 1.163 . . . . 0.0 111.047 -179.951 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . 0.464 ' HB3' ' CB ' ' A' ' 128' ' ' ARG . 5.0 m-20 -104.76 14.6 29.39 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 0.771 . . . . 0.0 109.302 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 110' ' ' ILE . . . . . 0.414 HG21 ' N ' ' A' ' 111' ' ' ILE . 3.7 mp -112.7 151.94 14.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.561 1.163 . . . . 0.0 109.284 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 111' ' ' ILE . . . . . 0.454 HD13 ' CD2' ' A' ' 106' ' ' LEU . 10.4 mm -128.73 126.12 64.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 109.366 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 72.2 m -103.99 113.0 26.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.452 1.095 . . . . 0.0 110.417 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 9.5 t30 -129.73 134.55 47.69 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 109.277 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -117.46 153.6 32.84 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.469 1.106 . . . . 0.0 110.437 179.94 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -145.51 129.98 17.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.16 . . . . 0.0 110.998 -179.914 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 116' ' ' THR . . . . . 0.462 ' CG2' ' HG2' ' A' ' 101' ' ' LYS . 1.3 t -136.15 124.88 23.85 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 0.0 110.391 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 117' ' ' LEU . . . . . 0.424 ' O ' ' N ' ' A' ' 119' ' ' ASP . 0.2 OUTLIER -129.71 114.26 15.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.473 1.108 . . . . 0.0 109.358 179.962 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 56.99 -86.74 0.01 OUTLIER Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 119' ' ' ASP . . . . . 0.424 ' N ' ' O ' ' A' ' 117' ' ' LEU . 48.5 t0 -136.47 28.72 3.01 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.499 0.764 . . . . 0.0 109.261 179.952 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 120' ' ' ILE . . . . . . . . . . . . . 7.8 mm -126.72 119.77 54.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.47 1.106 . . . . 0.0 109.311 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 9.6 p -117.88 132.09 68.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 109.333 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 122' ' ' PHE . . . . . 0.423 ' CE1' ' O ' ' A' ' 123' ' ' LYS . 13.0 t80 -125.58 154.59 42.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.607 1.192 . . . . 0.0 110.999 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 123' ' ' LYS . . . . . 0.423 ' O ' ' CE1' ' A' ' 122' ' ' PHE . 4.5 mtmt -131.67 155.53 47.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 109.281 -179.95 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 17.2 ttt180 -147.94 144.5 28.07 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.548 1.155 . . . . 0.0 110.311 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 3.0 mp -133.65 132.51 57.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 -179.946 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 3.1 m -128.39 163.24 25.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 110.022 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 7.0 tttt -146.95 136.5 22.91 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.554 1.159 . . . . 0.0 109.315 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 128' ' ' ARG . . . . . 0.464 ' CB ' ' HB3' ' A' ' 109' ' ' ASP . 0.1 OUTLIER -72.96 131.86 42.71 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.534 1.146 . . . . 0.0 110.216 -179.923 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 129' ' ' ILE . . . . . . . . . . . . . 43.7 mm . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 109.284 179.999 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 86.3 p . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.978 -0.378 . . . . 0.0 109.978 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -154.05 165.12 31.61 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.475 1.11 . . . . 0.0 111.017 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -125.86 131.78 52.32 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.534 0.785 . . . . 0.0 109.341 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' TYR . . . . . . . . . . . . . 39.3 m-85 -134.12 143.83 48.19 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.51 1.131 . . . . 0.0 111.033 179.935 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -122.13 136.12 54.87 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.504 1.128 . . . . 0.0 110.269 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.484 ' C ' ' CD2' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -41.35 134.23 2.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 9.0 tp60 -116.42 -85.37 0.63 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.467 1.104 . . . . 0.0 110.321 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.6 m -103.18 155.16 18.62 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 0.0 110.029 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 19.5 mt-30 -145.0 150.75 37.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.405 1.066 . . . . 0.0 110.27 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -132.24 118.49 19.57 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.503 1.127 . . . . 0.0 110.264 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 17.6 m-80 43.53 53.49 5.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.319 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 67.9 t80 -74.4 -40.25 62.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 110.992 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 5.9 pt-20 -71.02 -25.77 62.81 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 110.295 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -65.53 -34.14 77.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.384 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 5.1 t80 -64.92 -26.15 68.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 110.991 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -82.39 -32.18 29.3 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.518 1.136 . . . . 0.0 110.971 -179.92 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -69.97 -27.21 64.54 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.402 1.064 . . . . 0.0 109.306 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.53 -33.64 76.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 109.301 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 36.8 pt -90.87 -22.88 6.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 98.7 51.98 1.34 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.429 1.08 . . . . 0.0 110.99 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -97.94 140.17 21.75 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.528 0.781 . . . . 0.0 109.278 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.04 172.14 16.95 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.505 1.792 . . . . 0.0 110.977 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 5.1 pt-20 -77.18 -32.22 55.94 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.494 1.122 . . . . 0.0 110.333 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 62.4 mm-40 -61.11 -47.51 85.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.152 . . . . 0.0 110.294 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 17.3 mt -71.8 -36.11 70.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.304 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 7.0 mt -67.47 -43.83 87.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 109.297 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 1.8 tt0 -74.09 -32.83 63.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 110.257 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.4 tttt -66.16 -40.84 90.84 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 1.157 . . . . 0.0 109.281 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -74.99 -46.19 17.58 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.539 1.15 . . . . 0.0 110.941 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -55.97 -27.03 50.82 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.48 0.753 . . . . 0.0 109.249 -179.922 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 6.8 t70 -75.92 -7.55 54.82 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.495 1.122 . . . . 0.0 109.247 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 30.4 mt -116.71 113.56 43.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.534 1.146 . . . . 0.0 109.275 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . 0.467 ' CB ' HD11 ' A' ' 11' ' ' LEU . 14.8 mttp -61.16 137.97 58.22 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 109.286 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -88.15 119.74 5.42 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.381 1.051 . . . . 0.0 111.065 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' VAL . . . . . . . . . . . . . 44.3 t -118.26 149.64 20.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.489 0.758 . . . . 0.0 109.275 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -135.91 136.24 40.32 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 110.024 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -110.43 154.71 23.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.142 . . . . 0.0 110.277 -179.917 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 43' ' ' ILE . . . . . . . . . . . . . 17.1 mt -117.47 121.51 67.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.32 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . 0.496 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 57.6 t -122.35 135.74 61.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.26 -179.94 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 45' ' ' GLN . . . . . 0.496 ' HB2' ' CE2' ' A' ' 50' ' ' PHE . 0.3 OUTLIER -129.97 145.26 51.63 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.444 1.09 . . . . 0.0 110.318 179.972 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 46' ' ' ASN . . . . . 0.45 ' N ' ' O ' ' A' ' 49' ' ' HIS . 14.4 m-20 -157.03 63.07 0.5 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 109.275 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 47' ' ' GLY . . . . . 0.412 ' O ' ' CB ' ' A' ' 48' ' ' LYS . . . 56.29 83.1 0.05 OUTLIER Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.56 1.163 . . . . 0.0 111.001 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . 0.412 ' CB ' ' O ' ' A' ' 47' ' ' GLY . 0.0 OUTLIER 81.17 -53.57 0.3 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 0.751 . . . . 0.0 109.311 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 49' ' ' HIS . . . . . 0.477 ' CD2' ' C ' ' A' ' 49' ' ' HIS . 0.0 OUTLIER -72.51 129.75 39.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.152 . . . . 0.0 109.561 179.981 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 50' ' ' PHE . . . . . 0.496 ' CE2' ' HB2' ' A' ' 45' ' ' GLN . 6.0 m-85 -128.09 134.41 49.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 111.004 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 51' ' ' LYS . . . . . 0.496 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 0.6 OUTLIER -96.73 152.43 18.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.466 1.104 . . . . 0.0 109.205 -179.935 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -144.38 149.88 36.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.511 1.132 . . . . 0.0 111.013 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 17.2 m -118.03 142.53 47.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 110.441 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 18.1 mt -116.04 132.48 65.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.14 . . . . 0.0 109.322 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 24.3 m -124.37 83.71 2.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 110.461 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -125.57 89.5 3.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.341 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 96.44 47.33 2.38 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.521 1.138 . . . . 0.0 110.966 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 6.2 t 45.6 57.47 4.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 0.788 . . . . 0.0 109.968 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 2.7 ptmt -152.77 129.82 11.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.537 1.148 . . . . 0.0 109.271 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -106.8 154.68 7.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.477 1.111 . . . . 0.0 109.34 179.943 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 64.0 mt -138.86 139.01 41.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.3 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 2.1 pt20 -101.32 118.27 36.64 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.502 1.126 . . . . 0.0 110.324 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 1.9 t-20 -156.33 143.94 19.32 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.507 1.129 . . . . 0.0 109.356 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 64' ' ' GLU . . . . . 0.465 ' HB2' ' CD2' ' A' ' 49' ' ' HIS . 5.4 pm0 -119.93 150.79 39.92 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.555 1.159 . . . . 0.0 110.319 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 46.6 p90 -141.99 138.56 31.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.422 1.076 . . . . 0.0 110.976 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 20.9 m -107.47 155.69 19.78 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.426 1.079 . . . . 0.0 110.417 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 67' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -91.85 151.7 3.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.515 1.134 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 88.95 -29.23 6.03 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.475 1.11 . . . . 0.0 111.006 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 69' ' ' GLU . . . . . 0.417 ' HG3' ' N ' ' A' ' 70' ' ' GLU . 10.3 tt0 -122.14 144.83 48.7 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.524 0.779 . . . . 0.0 110.367 179.902 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 70' ' ' GLU . . . . . 0.417 ' N ' ' HG3' ' A' ' 69' ' ' GLU . 1.4 mt-10 -71.66 126.33 29.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.419 1.074 . . . . 0.0 110.272 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 71' ' ' CYS . . . . . . . . . . . . . 18.0 p -93.64 164.66 13.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.547 1.155 . . . . 0.0 108.23 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 19.1 pt-20 -117.75 120.99 39.65 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.112 . . . . 0.0 110.333 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 73' ' ' LEU . . . . . 0.466 HD21 ' CG2' ' A' ' 83' ' ' THR . 3.1 pp -142.49 143.57 32.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.574 1.171 . . . . 0.0 109.293 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 31.6 mt-10 -90.68 114.49 26.8 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.544 1.152 . . . . 0.0 110.276 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 75' ' ' THR . . . . . . . . . . . . . 50.6 p -54.29 -176.77 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.568 1.167 . . . . 0.0 110.423 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -86.95 -2.89 58.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 110.986 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 7.3 m -97.78 5.16 49.52 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 110.437 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 76.09 51.56 6.81 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.485 1.116 . . . . 0.0 111.023 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -145.75 141.78 28.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.546 0.792 . . . . 0.0 110.24 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.37 116.15 29.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 109.298 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 17.1 m -120.95 146.51 25.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 109.276 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.61 110.84 23.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 83' ' ' THR . . . . . 0.683 ' CG2' ' CZ ' ' A' ' 97' ' ' PHE . 0.0 OUTLIER -105.9 154.91 19.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 0.0 110.427 179.958 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 0.7 OUTLIER -118.29 141.6 36.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 0.0 109.3 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 85' ' ' VAL . . . . . . . . . . . . . 40.4 t -120.56 121.65 65.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.454 1.096 . . . . 0.0 109.33 179.935 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 4.8 tt0 -120.15 155.11 33.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 110.307 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . 0.405 ' H ' ' CD1' ' A' ' 87' ' ' LEU . 0.0 OUTLIER -100.9 152.68 20.26 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.486 1.116 . . . . 0.0 109.318 -179.978 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . 0.424 ' O ' ' N ' ' A' ' 90' ' ' ASP . 1.1 tp10 -146.75 147.37 30.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.55 1.156 . . . . 0.0 110.312 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 58.88 -84.58 0.01 OUTLIER Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.585 1.178 . . . . 0.0 110.999 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 90' ' ' ASP . . . . . 0.424 ' N ' ' O ' ' A' ' 88' ' ' GLU . 1.0 OUTLIER -169.54 -41.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 0.77 . . . . 0.0 109.284 -179.969 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 16.5 p30 -122.11 41.15 3.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.566 1.166 . . . . 0.0 109.342 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 80.0 tttt -136.69 130.19 31.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 109.342 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 1.2 mt -114.59 133.99 55.39 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.509 1.131 . . . . 0.0 109.288 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 14.3 t -118.64 116.92 52.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.3 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -134.41 147.42 50.46 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.548 1.155 . . . . 0.0 110.379 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 96' ' ' THR . . . . . . . . . . . . . 2.3 m -126.41 160.25 31.01 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.564 1.165 . . . . 0.0 110.386 -179.952 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 97' ' ' PHE . . . . . 0.683 ' CZ ' ' CG2' ' A' ' 83' ' ' THR . 3.1 m-85 -142.17 122.39 13.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.108 . . . . 0.0 111.06 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 98' ' ' LYS . . . . . 0.441 ' HG3' ' N ' ' A' ' 99' ' ' ASN . 9.1 ptpp? 43.58 -131.81 0.68 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 109.299 -179.952 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 99' ' ' ASN . . . . . 0.441 ' N ' ' HG3' ' A' ' 98' ' ' LYS . 1.8 m-20 -90.42 17.8 6.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.288 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 100' ' ' ILE . . . . . . . . . . . . . 35.7 mt -102.52 133.44 46.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.332 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -101.65 119.0 38.09 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.485 1.115 . . . . 0.0 109.316 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 4.4 t -120.69 154.41 35.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 110.067 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 21.0 t -141.9 121.11 10.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.552 1.157 . . . . 0.0 109.332 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -107.12 139.11 42.07 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.456 1.097 . . . . 0.0 110.384 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 8.5 tt0 -144.0 135.97 26.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.425 1.078 . . . . 0.0 110.295 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -110.5 123.55 50.13 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.286 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 30.6 t30 -134.5 119.38 18.41 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.46 1.1 . . . . 0.0 109.3 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 46.52 -101.45 0.03 OUTLIER Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.52 1.137 . . . . 0.0 110.96 -179.943 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -127.52 28.7 5.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 0.766 . . . . 0.0 109.293 -179.944 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 110' ' ' ILE . . . . . 0.408 HG23 ' N ' ' A' ' 111' ' ' ILE . 51.1 mt -127.48 148.08 32.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 111' ' ' ILE . . . . . 0.408 ' N ' HG23 ' A' ' 110' ' ' ILE . 31.5 mt -130.42 131.1 65.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.269 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 3.4 m -124.21 119.1 28.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.105 . . . . 0.0 110.425 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 11.3 p-10 -129.74 136.08 49.22 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -100.83 153.67 19.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 110.366 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -145.91 124.08 12.19 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.502 1.127 . . . . 0.0 110.988 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 116' ' ' THR . . . . . 0.421 ' O ' ' CG2' ' A' ' 116' ' ' THR . 6.3 t -119.16 115.12 23.57 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.528 1.142 . . . . 0.0 110.382 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 117' ' ' LEU . . . . . . . . . . . . . 36.5 tp -144.55 110.92 5.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.276 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 97.79 -59.28 1.05 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.482 1.114 . . . . 0.0 110.949 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 119' ' ' ASP . . . . . . . . . . . . . 3.6 t0 174.67 -35.36 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.457 0.74 . . . . 0.0 109.335 -179.914 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 120' ' ' ILE . . . . . . . . . . . . . 11.7 mt -84.96 121.06 36.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.427 1.08 . . . . 0.0 109.27 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 6.3 p -94.29 129.17 44.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.455 1.097 . . . . 0.0 109.294 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 122' ' ' PHE . . . . . . . . . . . . . 7.8 t80 -105.76 144.21 32.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 110.946 -179.954 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -120.71 149.58 42.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.57 1.169 . . . . 0.0 109.337 179.93 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 1.4 tmm_? -136.31 130.58 33.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 110.298 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 29.7 mt -129.74 137.1 57.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.506 1.129 . . . . 0.0 109.276 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 73.5 p -141.92 156.5 45.49 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.561 1.163 . . . . 0.0 109.942 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -131.73 153.55 49.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 1.101 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 26.4 ttt85 -66.49 132.52 48.44 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.44 1.087 . . . . 0.0 110.206 -179.935 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 129' ' ' ILE . . . . . . . . . . . . . 47.0 mm . . . . . 0 C--N 1.326 -0.433 0 O-C-N 124.465 1.103 . . . . 0.0 109.301 -179.999 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.983 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -156.66 95.19 1.53 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.457 0.739 . . . . 0.0 110.018 179.953 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -126.3 166.55 16.92 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.585 1.178 . . . . 0.0 110.988 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 64.9 p -106.15 95.74 5.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 110.019 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -94.32 35.58 1.19 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 0.0 110.979 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 18.8 t -134.37 97.0 3.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.987 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -142.38 -166.66 11.07 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.556 1.16 . . . . 0.0 111.032 179.95 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -134.65 141.33 46.55 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.505 0.768 . . . . 0.0 109.376 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' TYR . . . . . . . . . . . . . 11.1 m-85 -139.57 138.67 36.43 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.494 1.121 . . . . 0.0 111.003 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 11.5 tt0 -109.65 135.99 49.72 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.563 1.165 . . . . 0.0 110.322 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.46 ' C ' ' CD2' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -48.99 143.16 5.81 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.465 1.103 . . . . 0.0 109.279 -179.957 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -124.23 -74.99 0.6 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 0.0 110.283 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 15.4 m -124.81 150.82 45.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.437 1.086 . . . . 0.0 110.01 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -145.01 153.92 41.99 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.58 1.175 . . . . 0.0 110.357 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.3 mt-10 -117.66 124.6 48.95 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.518 1.136 . . . . 0.0 110.355 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . 0.433 ' HB3' ' CB ' ' A' ' 19' ' ' ALA . 5.6 m-80 42.84 74.83 0.1 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.529 1.143 . . . . 0.0 109.349 -179.925 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . 0.62 ' CD1' ' N ' ' A' ' 18' ' ' GLU . 41.6 p90 -77.44 -46.54 22.27 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 110.98 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.62 ' N ' ' CD1' ' A' ' 17' ' ' PHE . 4.4 pt-20 -64.54 -23.77 67.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.456 1.098 . . . . 0.0 110.326 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.433 ' CB ' ' HB3' ' A' ' 16' ' ' ASN . . . -59.4 -40.42 86.56 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.428 1.08 . . . . 0.0 109.299 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . 0.487 ' CD1' ' CE1' ' A' ' 122' ' ' PHE . 14.9 t80 -64.91 -26.17 68.2 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.14 . . . . 0.0 111.037 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' MET . . . . . 0.465 ' CB ' HG12 ' A' ' 31' ' ' ILE . 0.0 OUTLIER -81.69 -37.99 26.51 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.526 1.141 . . . . 0.0 111.017 179.968 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.07 -27.75 65.9 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.461 1.101 . . . . 0.0 109.369 179.926 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.5 -36.05 81.77 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.14 . . . . 0.0 109.27 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 46.0 pt -88.54 -23.81 6.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 109.306 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 99.11 52.22 1.27 Allowed Glycine 0 CA--C 1.531 1.089 0 O-C-N 124.545 1.153 . . . . 0.0 110.977 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 1.1 tp -104.98 142.03 23.79 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.612 0.831 . . . . 0.0 109.261 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 -180.0 5.53 Favored 'Trans proline' 0 C--N 1.361 1.225 0 O-C-N 124.426 1.75 . . . . 0.0 110.983 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 1.8 pt-20 -76.48 -23.16 53.78 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.421 1.076 . . . . 0.0 110.284 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 22.1 mt-10 -62.8 -48.18 80.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 110.278 179.935 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 14.9 mt -71.78 -37.59 70.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.275 -179.937 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . 0.465 HG12 ' CB ' ' A' ' 21' ' ' MET . 45.9 mt -67.27 -41.36 86.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 109.26 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 29.6 mt-30 -71.72 -26.85 62.65 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.476 1.11 . . . . 0.0 110.243 -179.904 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 12.0 mttt -75.68 -52.19 11.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.269 -179.939 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -59.53 -37.53 92.29 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.478 1.112 . . . . 0.0 111.003 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -65.63 -23.07 66.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 0.785 . . . . 0.0 109.278 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 9.2 t0 -87.32 -9.45 54.88 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.924 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 6.6 mm -112.57 134.39 55.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.135 . . . . 0.0 109.296 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 1.2 pttt -74.65 134.83 41.98 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.526 1.141 . . . . 0.0 109.357 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -91.8 93.45 1.82 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.548 1.155 . . . . 0.0 111.025 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' VAL . . . . . . . . . . . . . 94.2 t -111.16 128.94 67.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.489 0.758 . . . . 0.0 109.305 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 3.0 m -120.47 120.4 35.78 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 109.922 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 2.6 mt-10 -93.35 140.65 29.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 0.0 110.28 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' ILE . . . . . . . . . . . . . 25.8 mt -115.4 127.09 73.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 0.0 109.357 179.918 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . 0.518 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 24.6 t -116.17 136.22 53.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 0.0 109.318 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.552 ' HB2' ' CE2' ' A' ' 50' ' ' PHE . 1.9 pp0? -129.96 144.45 51.33 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.519 1.137 . . . . 0.0 110.274 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -154.82 87.24 1.14 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.552 1.157 . . . . 0.0 109.351 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 71.82 -65.74 1.14 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.469 1.105 . . . . 0.0 111.032 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . 0.587 ' O ' ' CD1' ' A' ' 50' ' ' PHE . 0.0 OUTLIER -142.22 -46.98 0.34 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.422 0.719 . . . . 0.0 109.326 179.99 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' HIS . . . . . . . . . . . . . 3.1 p80 -71.12 130.43 41.48 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.47 1.106 . . . . 0.0 109.62 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' PHE . . . . . 0.587 ' CD1' ' O ' ' A' ' 48' ' ' LYS . 94.8 m-85 -116.05 134.91 54.45 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.489 1.118 . . . . 0.0 111.006 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . 0.518 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 0.1 OUTLIER -92.83 137.2 32.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 0.0 109.285 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -114.33 158.49 21.39 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.439 1.087 . . . . 0.0 111.051 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' THR . . . . . 0.401 HG23 ' CG1' ' A' ' 60' ' ' VAL . 6.0 m -136.87 141.73 42.79 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 6.1 mt -123.62 116.28 47.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 30.9 m -104.18 69.12 0.92 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 110.448 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -81.61 56.68 3.07 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' GLY . . . . . 0.421 ' O ' ' CB ' ' A' ' 58' ' ' SER . . . 92.9 63.52 1.1 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.539 1.149 . . . . 0.0 110.992 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' SER . . . . . 0.421 ' CB ' ' O ' ' A' ' 57' ' ' GLY . 0.1 OUTLIER 79.18 -61.36 0.34 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.463 0.743 . . . . 0.0 110.074 -179.926 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . 0.401 ' C ' ' O ' ' A' ' 58' ' ' SER . 0.0 OUTLIER -40.39 139.57 0.75 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.3 179.926 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . 0.401 ' CG1' HG23 ' A' ' 53' ' ' THR . 0.0 OUTLIER -123.65 152.71 29.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.453 1.096 . . . . 0.0 109.251 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 96.2 mt -124.51 132.26 71.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.299 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -103.03 118.74 37.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.435 1.084 . . . . 0.0 110.291 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -155.71 143.7 19.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 109.326 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' GLU . . . . . . . . . . . . . 8.0 pt-20 -115.15 138.39 50.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.152 . . . . 0.0 110.329 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' PHE . . . . . 0.603 ' CE1' ' CG2' ' A' ' 85' ' ' VAL . 17.9 t80 -129.99 146.93 51.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.972 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 3.0 m -118.58 138.45 52.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 110.385 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 67' ' ' VAL . . . . . . . . . . . . . 1.7 t -80.82 154.45 4.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.315 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 88.79 -23.12 18.26 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.572 1.17 . . . . 0.0 111.01 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . 0.419 ' HG3' ' N ' ' A' ' 70' ' ' GLU . 5.5 tt0 -124.25 140.92 52.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.464 0.743 . . . . 0.0 110.252 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . 0.419 ' N ' ' HG3' ' A' ' 69' ' ' GLU . 1.6 tt0 -83.17 130.38 35.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 110.243 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 71' ' ' CYS . . . . . 0.49 ' HB2' ' CE2' ' A' ' 65' ' ' PHE . 84.5 m -120.68 172.27 7.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.553 1.158 . . . . 0.0 108.276 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 9.8 pt-20 -122.55 121.96 37.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 110.354 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -119.12 135.81 54.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 109.286 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 27.9 tt0 -75.94 112.2 12.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 0.0 110.292 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 75' ' ' THR . . . . . . . . . . . . . 34.2 p -60.15 -168.6 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 0.0 110.413 179.948 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 15.2 ptp -89.87 -4.31 57.63 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.501 1.126 . . . . 0.0 111.008 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 98.2 m -98.11 10.8 39.61 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.492 1.12 . . . . 0.0 110.434 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 71.05 25.24 76.09 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.461 1.1 . . . . 0.0 110.986 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -109.88 151.97 26.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.426 0.721 . . . . 0.0 110.327 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 1.2 mtpt -109.16 116.16 31.39 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.454 1.096 . . . . 0.0 109.299 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 34.6 m -120.81 146.13 26.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 0.0 109.244 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.95 110.9 23.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 109.249 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 1.5 p -105.78 153.4 21.94 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.458 1.099 . . . . 0.0 110.406 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 2.8 p -127.89 146.65 33.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 109.383 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 85' ' ' VAL . . . . . 0.603 ' CG2' ' CE1' ' A' ' 65' ' ' PHE . 58.7 t -119.55 118.18 56.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.452 1.095 . . . . 0.0 109.323 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 22.7 tt0 -116.61 146.24 42.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.427 1.079 . . . . 0.0 110.295 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -120.34 133.58 55.42 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.561 1.163 . . . . 0.0 109.281 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -147.71 97.58 2.84 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.497 1.123 . . . . 0.0 110.275 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 128.1 -145.69 16.18 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.515 1.134 . . . . 0.0 110.986 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 33.2 m-20 -109.16 -22.38 12.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 0.785 . . . . 0.0 109.315 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 44.7 m-20 -158.71 68.53 0.46 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 9.4 tttt -147.35 127.63 13.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.148 . . . . 0.0 109.302 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . 0.417 ' CD2' HG12 ' A' ' 85' ' ' VAL . 3.0 tt -119.11 125.95 50.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.122 . . . . 0.0 109.325 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 21.8 t -119.54 116.88 52.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.574 1.171 . . . . 0.0 109.267 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -134.03 147.42 50.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.431 1.082 . . . . 0.0 110.429 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 96' ' ' THR . . . . . . . . . . . . . 1.7 m -121.37 157.91 29.44 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 110.425 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 97' ' ' PHE . . . . . 0.478 ' CB ' ' HB ' ' A' ' 100' ' ' ILE . 0.2 OUTLIER -112.18 171.94 7.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.604 1.19 . . . . 0.0 110.982 -179.951 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 98' ' ' LYS . . . . . 0.469 ' C ' ' O ' ' A' ' 97' ' ' PHE . 0.0 OUTLIER -34.8 -44.17 0.21 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.336 179.94 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 99' ' ' ASN . . . . . 0.415 ' N ' ' HD2' ' A' ' 98' ' ' LYS . 3.0 t-20 -159.17 38.76 0.21 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.276 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 100' ' ' ILE . . . . . 0.478 ' HB ' ' CB ' ' A' ' 97' ' ' PHE . 28.1 mt -136.33 120.68 25.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 15.4 pttt -85.33 118.59 24.97 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.546 1.154 . . . . 0.0 109.341 179.923 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -121.22 135.68 55.1 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.513 1.133 . . . . 0.0 110.025 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 63.5 t -123.55 120.98 61.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.42 1.075 . . . . 0.0 109.313 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -108.37 139.11 43.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.406 1.066 . . . . 0.0 110.354 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 14.1 tt0 -144.9 160.5 41.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 110.273 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -118.89 121.72 40.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 109.332 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 3.1 m120 -137.79 96.34 3.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.426 1.079 . . . . 0.0 109.315 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 59.75 -115.81 8.07 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.544 1.153 . . . . 0.0 110.996 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 4.4 m-20 -113.55 15.94 18.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.449 0.735 . . . . 0.0 109.316 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 110' ' ' ILE . . . . . 0.427 ' CG2' HG21 ' A' ' 125' ' ' ILE . 19.6 mm -117.94 129.28 74.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.516 1.135 . . . . 0.0 109.277 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 51.2 mt -113.58 124.97 70.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.14 . . . . 0.0 109.294 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 24.6 m -105.25 120.12 40.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.556 1.16 . . . . 0.0 110.408 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 7.3 m120 -109.44 140.33 43.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.317 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -116.09 128.44 55.68 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.545 1.153 . . . . 0.0 110.408 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 6.2 mtt -146.13 141.58 27.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.414 1.071 . . . . 0.0 111.007 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 5.0 t -125.41 115.97 21.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.595 1.185 . . . . 0.0 110.396 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 117' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -144.14 136.82 26.99 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.632 1.208 . . . . 0.0 109.285 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 54.17 28.9 43.51 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.585 1.178 . . . . 0.0 111.005 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 119' ' ' ASP . . . . . . . . . . . . . 2.0 t0 72.57 6.38 5.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 0.761 . . . . 0.0 109.239 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 120' ' ' ILE . . . . . . . . . . . . . 12.2 mt -105.28 123.28 59.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.525 1.141 . . . . 0.0 109.345 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 8.6 p -117.93 130.76 72.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.445 1.091 . . . . 0.0 109.324 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 122' ' ' PHE . . . . . 0.487 ' CE1' ' CD1' ' A' ' 20' ' ' PHE . 1.7 p90 -137.11 153.41 50.54 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.141 . . . . 0.0 110.988 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 47.2 mtmt -112.52 152.9 28.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.15 . . . . 0.0 109.309 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -120.61 138.39 53.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.561 1.163 . . . . 0.0 110.269 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 125' ' ' ILE . . . . . 0.427 HG21 ' CG2' ' A' ' 110' ' ' ILE . 4.1 mt -123.24 137.26 57.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.469 1.105 . . . . 0.0 109.295 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 59.6 p -146.4 133.56 20.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 109.951 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 26.5 ttpt -99.35 162.93 12.75 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 109.369 179.945 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 3.8 ttt180 -76.27 100.62 5.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.301 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 129' ' ' ILE . . . . . . . . . . . . . 44.0 mt . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 0.0 109.274 179.99 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.005 0 N-CA-C 110.995 -0.842 . . . . 0.0 110.995 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' SER . . . . . 0.427 ' O ' ' O ' ' A' ' 3' ' ' MET . 9.5 t -164.1 175.34 10.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.437 0.728 . . . . 0.0 110.014 -179.945 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' MET . . . . . 0.427 ' O ' ' O ' ' A' ' 2' ' ' SER . 0.0 OUTLIER 37.48 -158.53 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.521 1.138 . . . . 0.0 111.011 179.954 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 62.6 m -147.2 171.82 14.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.419 1.075 . . . . 0.0 110.07 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.526 ' CE2' ' HG ' ' A' ' 106' ' ' LEU . 1.1 m-85 -158.62 84.14 0.83 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.456 1.097 . . . . 0.0 110.996 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 52.1 m -148.84 78.13 1.39 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.501 1.126 . . . . 0.0 109.949 -179.958 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -118.39 -156.09 10.13 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.54 1.15 . . . . 0.0 110.969 179.955 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -122.1 141.19 51.66 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.526 0.78 . . . . 0.0 109.259 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' TYR . . . . . 0.524 ' CE1' HD12 ' A' ' 111' ' ' ILE . 45.7 m-85 -134.9 150.51 50.43 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.145 . . . . 0.0 110.931 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 4.5 mt-30 -140.13 133.14 29.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 110.354 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.476 ' C ' ' CD2' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -48.7 138.43 10.9 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.462 1.101 . . . . 0.0 109.298 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 9.5 mm-40 -113.83 -46.53 3.02 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.533 1.146 . . . . 0.0 110.309 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -147.7 159.82 43.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.976 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.6 pt20 -146.3 143.32 29.07 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.546 1.154 . . . . 0.0 110.274 179.928 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . 0.4 ' O ' ' C ' ' A' ' 16' ' ' ASN . 2.3 tt0 -118.3 118.47 31.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 110.352 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . 0.4 ' C ' ' O ' ' A' ' 15' ' ' GLU . 1.7 m-80 40.43 62.56 1.31 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.288 -179.929 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 28.7 t80 -76.8 -40.04 49.39 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 0.0 110.963 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 8.0 pt-20 -66.36 -21.77 66.25 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 0.0 110.239 -179.901 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -61.24 -34.81 75.75 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.499 1.125 . . . . 0.0 109.287 -179.936 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 6.8 t80 -65.05 -25.68 67.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.433 1.083 . . . . 0.0 111.006 179.929 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' MET . . . . . 0.458 ' HB3' ' CB ' ' A' ' 26' ' ' LEU . 5.0 mmt -83.8 -40.83 18.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.439 1.087 . . . . 0.0 111.002 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 4.7 mtmt -71.57 -21.5 61.86 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.525 1.14 . . . . 0.0 109.252 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -65.62 -43.72 88.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 109.314 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.472 ' CD1' HD13 ' A' ' 26' ' ' LEU . 1.3 pt -87.37 -22.43 6.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.557 1.161 . . . . 0.0 109.29 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 98.79 59.12 0.91 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.53 1.144 . . . . 0.0 110.944 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.472 HD13 ' CD1' ' A' ' 24' ' ' ILE . 0.1 OUTLIER -93.62 152.67 41.01 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.502 0.766 . . . . 0.0 109.229 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.96 169.11 23.35 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.499 1.789 . . . . 0.0 111.027 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 1.6 pt-20 -76.76 -23.5 52.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.558 1.162 . . . . 0.0 110.232 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -63.57 -48.11 78.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 110.358 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 13.4 mt -71.96 -37.03 70.0 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.483 1.114 . . . . 0.0 109.214 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 91.1 mt -67.14 -42.0 87.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 0.0 109.345 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -71.19 -26.79 63.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.49 1.119 . . . . 0.0 110.288 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 3.0 mttt -77.07 -54.31 6.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.287 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -49.37 -38.56 27.26 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.504 1.127 . . . . 0.0 111.007 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -60.86 -32.37 71.79 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 0.756 . . . . 0.0 109.329 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 23.4 t0 -84.87 -0.79 55.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.0 109.289 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 25.3 mt -108.39 114.4 46.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.434 ' HB2' ' CD1' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -78.08 111.22 13.75 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.557 1.161 . . . . 0.0 109.374 179.928 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -40.21 102.25 0.02 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.511 1.132 . . . . 0.0 110.983 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' VAL . . . . . 0.412 ' CG2' ' O ' ' A' ' 38' ' ' LYS . 70.7 t -123.73 129.02 74.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.503 0.766 . . . . 0.0 109.326 179.95 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 7.3 t -159.81 139.16 11.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 109.95 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -113.12 147.9 36.4 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.441 1.088 . . . . 0.0 110.295 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' ILE . . . . . . . . . . . . . 31.2 mm -100.24 124.81 53.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.464 1.102 . . . . 0.0 109.311 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . 0.469 ' CG2' ' HG2' ' A' ' 51' ' ' LYS . 40.4 t -108.53 120.92 60.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 109.263 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -133.35 111.98 11.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 0.0 110.333 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -162.93 115.79 1.6 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 0.0 109.226 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.404 ' O ' ' HB2' ' A' ' 48' ' ' LYS . . . 83.47 39.55 9.69 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.503 1.127 . . . . 0.0 110.927 179.903 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . 0.404 ' HB2' ' O ' ' A' ' 47' ' ' GLY . 0.6 OUTLIER 73.49 -54.59 0.69 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.491 0.76 . . . . 0.0 109.346 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' HIS . . . . . 0.507 ' CE1' ' HB2' ' A' ' 64' ' ' GLU . 2.4 p80 -70.55 136.31 49.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 0.0 109.608 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' PHE . . . . . 0.553 ' CZ ' ' CD1' ' A' ' 65' ' ' PHE . 52.3 p90 -107.02 152.76 23.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 111.01 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . 0.469 ' HG2' ' CG2' ' A' ' 44' ' ' VAL . 0.0 OUTLIER -113.66 146.32 39.97 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.55 1.156 . . . . 0.0 109.279 -179.964 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . 0.431 ' N ' ' HG3' ' A' ' 51' ' ' LYS . 13.8 t80 -130.49 158.74 39.1 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.441 1.088 . . . . 0.0 110.959 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 36.8 m -132.1 143.25 49.88 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.114 . . . . 0.0 110.434 179.938 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 21.8 mt -107.77 134.02 50.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 109.267 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 23.1 m -118.69 34.85 5.02 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.489 1.118 . . . . 0.0 110.446 179.917 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -97.67 159.98 14.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.287 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 46.54 28.1 3.32 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.506 1.129 . . . . 0.0 110.98 -179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 10.8 t 52.36 33.56 13.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 0.763 . . . . 0.0 109.923 179.868 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.22 144.47 50.76 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.485 1.116 . . . . 0.0 109.268 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -114.44 149.52 16.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.554 1.159 . . . . 0.0 109.313 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 69.2 mt -138.64 131.97 39.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 109.266 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 2.1 pt20 -104.02 118.32 36.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 110.259 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -156.68 147.04 21.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 109.339 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 64' ' ' GLU . . . . . 0.507 ' HB2' ' CE1' ' A' ' 49' ' ' HIS . 0.8 OUTLIER -111.73 147.13 36.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 110.341 179.985 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 65' ' ' PHE . . . . . 0.567 ' CE2' HD12 ' A' ' 73' ' ' LEU . 21.6 t80 -127.2 138.99 53.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 111.003 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 38.1 m -104.06 143.97 32.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.349 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 67' ' ' VAL . . . . . . . . . . . . . 3.9 t -96.34 161.18 2.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.274 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 89.33 -33.16 4.41 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.489 1.118 . . . . 0.0 111.035 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 13.4 pt-20 -124.33 160.84 27.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.571 0.807 . . . . 0.0 110.287 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -79.25 136.96 37.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 110.277 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 71' ' ' CYS . . . . . 0.528 ' HB2' ' CE2' ' A' ' 65' ' ' PHE . 28.1 m -124.88 166.71 15.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.391 1.057 . . . . 0.0 108.335 179.956 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 3.5 pt-20 -98.37 123.12 42.31 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.538 1.149 . . . . 0.0 110.326 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 73' ' ' LEU . . . . . 0.567 HD12 ' CE2' ' A' ' 65' ' ' PHE . 26.6 mt -127.73 137.11 52.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.464 1.102 . . . . 0.0 109.344 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -74.22 119.33 18.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 110.343 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 75' ' ' THR . . . . . 0.499 ' O ' ' CB ' ' A' ' 76' ' ' MET . 17.5 m -62.66 -12.49 23.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 110.388 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 76' ' ' MET . . . . . 0.499 ' CB ' ' O ' ' A' ' 75' ' ' THR . 8.7 ttp 80.85 -4.78 1.74 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.55 1.156 . . . . 0.0 111.021 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 1.5 t -98.13 1.8 47.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 110.398 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 113.22 -37.76 3.49 Favored Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.548 1.155 . . . . 0.0 111.016 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 1.8 mm-40 -85.41 161.29 19.5 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.464 0.743 . . . . 0.0 110.313 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 38.7 pttt -119.38 130.02 55.11 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 0.0 109.322 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 31.7 m -120.77 147.87 24.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.575 1.172 . . . . 0.0 109.267 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -100.68 110.85 23.0 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.491 1.12 . . . . 0.0 109.211 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 83' ' ' THR . . . . . 0.57 HG22 ' CE1' ' A' ' 97' ' ' PHE . 0.0 OUTLIER -105.91 155.13 19.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.419 179.96 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 8.5 p -115.0 145.59 20.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.513 1.133 . . . . 0.0 109.247 -179.942 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 85' ' ' VAL . . . . . 0.557 ' CG2' ' CE1' ' A' ' 65' ' ' PHE . 76.1 t -113.17 122.35 67.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.556 1.16 . . . . 0.0 109.262 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -113.9 159.37 19.94 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 110.336 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.9 mt -120.46 137.18 54.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.348 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 34.7 tt0 -132.72 146.36 51.8 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.519 1.137 . . . . 0.0 110.329 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 68.05 -117.62 8.74 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.55 1.156 . . . . 0.0 111.009 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -148.71 22.8 1.0 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 0.777 . . . . 0.0 109.247 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 2.6 t-20 173.93 48.27 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.536 1.148 . . . . 0.0 109.312 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 52.3 mttt -144.61 132.71 21.57 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.455 1.097 . . . . 0.0 109.297 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 4.5 mp -115.86 131.31 56.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.263 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 15.9 t -121.18 116.85 50.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.462 1.101 . . . . 0.0 109.303 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -134.11 147.34 50.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 110.399 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 96' ' ' THR . . . . . . . . . . . . . 2.3 m -121.32 160.31 24.24 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.472 1.107 . . . . 0.0 110.356 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 97' ' ' PHE . . . . . 0.57 ' CE1' HG22 ' A' ' 83' ' ' THR . 0.7 OUTLIER -142.72 121.12 12.37 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.526 1.141 . . . . 0.0 110.969 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 98' ' ' LYS . . . . . 0.434 ' HG3' ' N ' ' A' ' 99' ' ' ASN . 7.4 ptpt 43.75 -131.57 0.72 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.483 1.115 . . . . 0.0 109.31 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 99' ' ' ASN . . . . . 0.434 ' N ' ' HG3' ' A' ' 98' ' ' LYS . 0.9 OUTLIER -90.71 18.38 6.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 109.288 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 100' ' ' ILE . . . . . . . . . . . . . 48.5 mt -103.35 135.37 41.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 109.363 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 2.9 tttm -96.25 118.68 33.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.431 1.082 . . . . 0.0 109.285 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -119.63 144.78 46.95 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.545 1.153 . . . . 0.0 110.025 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 98.6 t -146.08 121.12 2.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.56 1.163 . . . . 0.0 109.285 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -109.75 139.11 45.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 0.0 110.404 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -145.7 135.99 23.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.105 . . . . 0.0 110.288 -179.921 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 106' ' ' LEU . . . . . 0.526 ' HG ' ' CE2' ' A' ' 5' ' ' PHE . 0.5 OUTLIER -103.24 122.65 45.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 0.0 109.288 179.951 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 6.9 t-20 -139.17 117.07 11.61 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.526 1.141 . . . . 0.0 109.246 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 56.87 -131.88 52.02 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.489 1.118 . . . . 0.0 110.965 179.92 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -103.63 13.67 32.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.551 0.795 . . . . 0.0 109.309 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 110' ' ' ILE . . . . . 0.41 HG23 ' N ' ' A' ' 111' ' ' ILE . 90.3 mt -113.32 155.31 14.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.454 1.096 . . . . 0.0 109.293 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 111' ' ' ILE . . . . . 0.524 HD12 ' CE1' ' A' ' 9' ' ' TYR . 49.2 mt -134.97 117.26 21.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.143 . . . . 0.0 109.293 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 7.6 m -101.51 141.0 35.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.133 . . . . 0.0 110.381 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 14.5 t-20 -127.15 129.65 48.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.304 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 1.2 p -101.3 127.54 47.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.559 1.162 . . . . 0.0 110.446 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 4.0 mmt -131.46 125.38 32.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.11 . . . . 0.0 111.028 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -124.65 126.66 46.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.154 . . . . 0.0 110.395 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 117' ' ' LEU . . . . . 0.41 ' O ' ' N ' ' A' ' 119' ' ' ASP . 0.5 OUTLIER -125.3 100.98 6.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 0.0 109.318 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 63.15 -79.03 0.03 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.501 1.125 . . . . 0.0 111.015 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 119' ' ' ASP . . . . . 0.41 ' N ' ' O ' ' A' ' 117' ' ' LEU . 18.0 p-10 -139.04 20.27 2.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 0.764 . . . . 0.0 109.286 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 120' ' ' ILE . . . . . 0.48 HG22 ' CZ ' ' A' ' 122' ' ' PHE . 22.4 mt -118.06 119.44 61.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 7.5 p -114.33 127.25 71.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.44 1.088 . . . . 0.0 109.311 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 122' ' ' PHE . . . . . 0.48 ' CZ ' HG22 ' A' ' 120' ' ' ILE . 38.8 m-85 -118.12 166.97 11.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.568 1.168 . . . . 0.0 110.992 179.936 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 6.1 tttm -134.74 157.64 46.19 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.468 1.105 . . . . 0.0 109.274 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 3.6 ttt85 -135.55 138.92 43.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.326 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 4.2 mp -131.43 124.86 55.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.435 1.085 . . . . 0.0 109.288 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 40.4 m -152.97 127.01 9.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.11 . . . . 0.0 110.002 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -99.55 168.56 9.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.597 1.186 . . . . 0.0 109.262 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 2.5 ttt85 -68.32 133.55 48.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 110.28 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 129' ' ' ILE . . . . . 0.454 ' O ' ' CG2' ' A' ' 129' ' ' ILE . 37.8 mt . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.507 1.129 . . . . 0.0 109.323 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 N-CA-C 110.953 -0.859 . . . . 0.0 110.953 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -161.51 126.96 3.62 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.492 0.76 . . . . 0.0 109.957 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER 60.97 152.84 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.499 1.125 . . . . 0.0 111.014 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 3.8 m 61.6 154.47 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.988 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER 177.13 93.37 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 0.0 111.006 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -76.7 114.53 15.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.145 . . . . 0.0 109.967 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -139.86 -179.28 17.62 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.532 1.145 . . . . 0.0 110.951 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -112.83 132.96 55.05 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.527 0.78 . . . . 0.0 109.381 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' TYR . . . . . 0.576 ' CE2' ' CB ' ' A' ' 126' ' ' SER . 3.1 t80 -112.37 134.61 53.81 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 110.961 -179.924 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -133.19 125.02 28.49 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.431 1.082 . . . . 0.0 110.28 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.412 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.4 OUTLIER -60.42 113.77 2.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.135 . . . . 0.0 109.339 179.973 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.5 mt-30 -92.18 -59.95 1.97 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 110.291 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -142.81 154.28 44.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.43 1.082 . . . . 0.0 110.035 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 38.2 tt0 -143.39 154.21 43.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.553 1.158 . . . . 0.0 110.272 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.3 pt-20 -126.41 122.47 35.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.463 1.102 . . . . 0.0 110.307 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 10.1 m120 57.03 49.21 14.21 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.477 1.11 . . . . 0.0 109.295 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . 0.454 ' CD1' ' N ' ' A' ' 18' ' ' GLU . 21.6 p90 -69.09 -37.75 78.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 111.032 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.486 ' CG ' ' CG2' ' A' ' 31' ' ' ILE . 7.1 mt-10 -64.39 -43.27 94.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 0.0 110.312 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -43.09 -39.39 2.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.338 179.959 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . 0.402 ' HD2' ' CE2' ' A' ' 122' ' ' PHE . 15.6 t80 -64.46 -42.14 96.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.42 1.075 . . . . 0.0 110.993 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' MET . . . . . 0.428 ' N ' ' O ' ' A' ' 18' ' ' GLU . 0.0 OUTLIER -75.0 -36.26 61.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.556 1.16 . . . . 0.0 110.967 -179.959 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 16.9 mmtt -69.97 -25.73 63.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.25 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -67.12 -37.18 83.42 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.566 1.166 . . . . 0.0 109.305 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.508 ' CD1' ' CD1' ' A' ' 26' ' ' LEU . 23.8 pt -89.55 -23.22 6.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.487 1.117 . . . . 0.0 109.338 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 96.04 50.54 1.9 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.458 1.099 . . . . 0.0 110.974 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.508 ' CD1' ' CD1' ' A' ' 24' ' ' ILE . 1.3 mp -91.93 149.46 38.94 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.536 0.786 . . . . 0.0 109.27 -179.928 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' PRO . . . . . 0.423 ' O ' ' CD1' ' A' ' 31' ' ' ILE . 18.4 Cg_endo -74.95 171.14 18.89 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.52 1.8 . . . . 0.0 110.996 -179.946 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 2.6 tt0 -76.52 -40.93 48.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 0.0 110.315 179.938 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -57.36 -39.27 75.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 110.32 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 20.0 mt -71.98 -44.68 63.13 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.536 1.147 . . . . 0.0 109.27 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . 0.486 ' CG2' ' CG ' ' A' ' 18' ' ' GLU . 21.2 mt -64.23 -45.32 96.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.552 1.158 . . . . 0.0 109.294 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 15.8 tt0 -67.54 -27.01 66.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.145 . . . . 0.0 110.262 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.3 mttp -78.48 -5.14 51.72 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.553 1.158 . . . . 0.0 109.294 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -115.42 -44.56 0.65 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.521 1.138 . . . . 0.0 111.013 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 14.0 pttt -67.01 -21.47 65.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.561 0.8 . . . . 0.0 109.259 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 38.2 t70 -85.96 -11.42 53.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.261 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 19.6 mt -118.77 119.67 61.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.301 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -63.81 94.96 0.1 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 109.231 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -39.54 111.96 0.23 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.534 1.146 . . . . 0.0 111.059 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' VAL . . . . . . . . . . . . . 73.6 t -116.81 141.08 36.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.483 0.755 . . . . 0.0 109.341 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 59.8 p -153.79 142.23 20.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 0.0 109.971 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 7.4 mt-10 -108.18 137.86 45.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 110.283 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' ILE . . . . . . . . . . . . . 14.7 mt -98.7 123.34 51.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.432 1.083 . . . . 0.0 109.283 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . 0.495 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 53.7 t -107.88 132.21 56.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.365 179.95 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.492 ' HB2' ' CE1' ' A' ' 50' ' ' PHE . 1.3 pp0? -128.99 150.03 50.57 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.556 1.16 . . . . 0.0 110.31 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' ASN . . . . . 0.438 ' N ' ' O ' ' A' ' 49' ' ' HIS . 12.4 m-20 -162.18 64.38 0.23 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.325 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.416 ' O ' ' CB ' ' A' ' 48' ' ' LYS . . . 52.92 84.6 0.03 OUTLIER Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.543 1.152 . . . . 0.0 110.979 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . 0.416 ' CB ' ' O ' ' A' ' 47' ' ' GLY . 2.4 mttp 81.41 -53.43 0.28 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 0.758 . . . . 0.0 109.299 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' HIS . . . . . 0.524 ' CD2' ' OG1' ' A' ' 66' ' ' THR . 12.0 m170 -72.25 129.15 37.75 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.583 1.177 . . . . 0.0 109.618 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' PHE . . . . . 0.492 ' CE1' ' HB2' ' A' ' 45' ' ' GLN . 3.9 m-85 -131.19 136.51 48.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 0.0 110.961 -179.947 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . 0.495 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 4.7 mttt -103.84 153.29 20.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.148 . . . . 0.0 109.245 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -136.17 157.33 47.07 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.496 1.122 . . . . 0.0 110.982 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 2.7 m -135.23 143.16 46.2 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 110.431 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 37.3 mt -110.86 120.48 61.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.338 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 67.1 m -107.89 51.54 0.74 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.556 1.16 . . . . 0.0 110.368 -179.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' ALA . . . . . 0.4 ' O ' ' C ' ' A' ' 57' ' ' GLY . . . -84.36 132.93 34.55 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' GLY . . . . . 0.4 ' C ' ' O ' ' A' ' 56' ' ' ALA . . . 37.71 -103.85 0.03 OUTLIER Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.562 1.164 . . . . 0.0 111.082 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -137.51 74.95 1.5 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.504 0.767 . . . . 0.0 110.022 179.91 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 16.6 pttm -177.02 131.3 0.18 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.461 1.101 . . . . 0.0 109.277 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -115.58 152.83 17.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.343 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 42.7 mt -128.55 139.46 51.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.443 1.089 . . . . 0.0 109.297 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 2.5 pt20 -108.79 119.36 39.32 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.531 1.144 . . . . 0.0 110.281 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -156.4 142.04 17.76 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 109.305 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 64' ' ' GLU . . . . . . . . . . . . . 24.1 pt-20 -120.99 140.58 51.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 110.293 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 8.1 p90 -134.93 148.33 50.02 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 111.043 179.965 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 66' ' ' THR . . . . . 0.524 ' OG1' ' CD2' ' A' ' 49' ' ' HIS . 19.2 m -116.39 154.58 30.03 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 110.438 179.909 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 67' ' ' VAL . . . . . 0.403 ' CG1' ' N ' ' A' ' 68' ' ' GLY . 1.1 p -83.57 -161.87 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 109.258 -179.898 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 68' ' ' GLY . . . . . 0.403 ' N ' ' CG1' ' A' ' 67' ' ' VAL . . . 77.98 -50.38 3.34 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.578 1.174 . . . . 0.0 111.003 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 11.0 pt-20 -125.16 169.29 12.36 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.572 0.807 . . . . 0.0 110.309 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 8.6 pt-20 -81.61 125.85 31.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.23 -179.935 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 71' ' ' CYS . . . . . . . . . . . . . 57.2 m -106.11 164.17 12.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.089 . . . . 0.0 108.255 -179.944 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -87.18 144.57 26.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 110.185 -179.931 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 73' ' ' LEU . . . . . 0.459 ' CD1' HG22 ' A' ' 83' ' ' THR . 19.5 mt -133.07 147.1 52.18 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.605 1.191 . . . . 0.0 109.39 179.927 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 31.9 mt-10 -103.49 111.94 24.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.421 1.076 . . . . 0.0 110.343 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 75' ' ' THR . . . . . . . . . . . . . 4.0 m -56.93 -90.51 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.516 1.135 . . . . 0.0 110.446 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 2.1 mtm 177.98 -34.76 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 0.0 111.002 179.929 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 17.2 p -84.14 8.18 16.45 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.585 1.178 . . . . 0.0 110.409 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 93.17 45.51 3.53 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.493 1.12 . . . . 0.0 111.007 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -129.93 131.17 45.89 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.463 0.743 . . . . 0.0 110.286 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 3.9 pttp -113.14 119.8 39.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.318 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 0.7 OUTLIER -121.89 147.7 25.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.483 1.115 . . . . 0.0 109.248 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -101.21 110.4 22.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 109.26 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 83' ' ' THR . . . . . 0.459 HG22 ' CD1' ' A' ' 73' ' ' LEU . 0.0 OUTLIER -106.47 154.57 20.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 110.349 -179.993 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 4.2 p -121.36 146.33 26.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.271 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 85' ' ' VAL . . . . . . . . . . . . . 94.6 t -118.66 127.2 75.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 109.263 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 86' ' ' GLN . . . . . 0.434 ' N ' ' O ' ' A' ' 94' ' ' VAL . 2.2 mt-30 -118.63 153.74 33.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.112 . . . . 0.0 110.284 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -106.66 141.29 38.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.458 1.099 . . . . 0.0 109.292 -179.93 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -144.9 158.07 43.93 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 1.109 . . . . 0.0 110.304 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 58.69 -120.42 22.29 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.432 1.083 . . . . 0.0 110.995 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -121.02 -41.55 2.54 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 0.763 . . . . 0.0 109.286 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 65.3 m-80 -138.08 50.29 1.91 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.116 . . . . 0.0 109.337 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 3.1 mtmt -119.62 145.54 46.35 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.511 1.132 . . . . 0.0 109.264 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 1.3 mp -129.84 127.39 40.14 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 109.299 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 94' ' ' VAL . . . . . 0.434 ' O ' ' N ' ' A' ' 86' ' ' GLN . 16.2 t -116.97 116.84 53.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.484 1.115 . . . . 0.0 109.35 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -133.89 147.17 51.1 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 110.363 -179.92 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 96' ' ' THR . . . . . . . . . . . . . 1.7 m -123.67 158.28 31.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.122 . . . . 0.0 110.418 179.935 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 97' ' ' PHE . . . . . 0.488 ' O ' ' C ' ' A' ' 98' ' ' LYS . 0.0 OUTLIER -114.65 172.28 7.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.11 . . . . 0.0 111.059 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 98' ' ' LYS . . . . . 0.488 ' C ' ' O ' ' A' ' 97' ' ' PHE . 0.0 OUTLIER -33.37 -43.6 0.12 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.471 1.107 . . . . 0.0 109.268 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 99' ' ' ASN . . . . . 0.459 ' N ' ' CD ' ' A' ' 98' ' ' LYS . 0.2 OUTLIER -163.19 44.56 0.12 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.112 . . . . 0.0 109.28 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 100' ' ' ILE . . . . . 0.466 ' HB ' ' CB ' ' A' ' 97' ' ' PHE . 59.7 mt -138.18 124.9 26.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 0.0 109.364 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 11.2 tptt -84.75 119.92 25.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 109.25 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 9.0 t -121.05 150.09 41.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.443 1.09 . . . . 0.0 110.057 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 103' ' ' VAL . . . . . 0.416 ' N ' ' OG1' ' A' ' 114' ' ' THR . 24.8 t -141.09 121.18 12.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.135 . . . . 0.0 109.302 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -109.5 139.11 44.89 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.578 1.174 . . . . 0.0 110.414 -179.951 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 16.7 pt-20 -145.79 155.62 43.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.433 1.083 . . . . 0.0 110.31 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 8.8 tp -117.87 118.96 33.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 107' ' ' ASN . . . . . 0.434 ' O ' ' N ' ' A' ' 109' ' ' ASP . 17.0 t30 -133.5 122.36 23.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.137 . . . . 0.0 109.323 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 37.98 -95.78 0.01 OUTLIER Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.495 1.122 . . . . 0.0 110.989 -179.945 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . 0.434 ' N ' ' O ' ' A' ' 107' ' ' ASN . 92.3 m-20 -135.18 17.33 3.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.427 0.722 . . . . 0.0 109.263 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 110' ' ' ILE . . . . . . . . . . . . . 11.8 mm -117.9 126.79 75.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 109.31 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -117.44 120.99 66.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.13 . . . . 0.0 109.327 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 94.0 m -102.19 133.91 46.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 110.462 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 6.2 t-20 -116.44 130.38 56.73 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.556 1.16 . . . . 0.0 109.338 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 114' ' ' THR . . . . . 0.416 ' OG1' ' N ' ' A' ' 103' ' ' VAL . 23.0 p -99.07 125.82 44.66 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.554 1.159 . . . . 0.0 110.441 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -136.03 125.73 25.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 111.086 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 1.9 t -114.53 116.28 28.57 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.476 1.11 . . . . 0.0 110.407 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 117' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -136.01 134.68 38.79 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.485 1.116 . . . . 0.0 109.291 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 50.41 37.08 31.57 Favored Glycine 0 CA--C 1.529 0.912 0 O-C-N 124.484 1.115 . . . . 0.0 111.001 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 119' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER 67.27 22.65 9.57 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 0.738 . . . . 0.0 109.34 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 120' ' ' ILE . . . . . . . . . . . . . 9.1 mt -119.31 119.71 61.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.511 1.132 . . . . 0.0 109.31 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 11.1 p -104.01 128.01 57.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.14 . . . . 0.0 109.333 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 122' ' ' PHE . . . . . 0.402 ' CE2' ' HD2' ' A' ' 20' ' ' PHE . 34.9 m-85 -112.87 159.7 18.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 111.01 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 19.6 ttmt -115.37 140.57 49.01 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 109.308 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 31.3 mtt85 -121.01 135.84 55.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.417 1.073 . . . . 0.0 110.262 -179.944 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 3.4 mt -131.01 122.87 52.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.295 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 126' ' ' SER . . . . . 0.576 ' CB ' ' CE2' ' A' ' 9' ' ' TYR . 28.2 t -143.55 140.57 30.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 109.983 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 3.5 ttpt -101.8 156.45 17.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.281 179.941 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 14.2 ttp85 -65.37 105.98 1.27 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.091 . . . . 0.0 110.327 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 129' ' ' ILE . . . . . . . . . . . . . 56.9 mt . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 0.0 109.267 -179.976 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.006 0 N-CA-C 110.989 -0.844 . . . . 0.0 110.989 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -171.64 107.22 0.23 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.482 0.754 . . . . 0.0 110.003 -179.956 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 5.3 ttp -119.02 106.06 12.06 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 110.987 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' SER . . . . . 0.435 ' O ' ' CG ' ' A' ' 5' ' ' PHE . 95.9 p -172.47 146.92 1.82 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 110.016 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.435 ' CG ' ' O ' ' A' ' 4' ' ' SER . 92.5 m-85 -160.41 68.76 0.37 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 111.011 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 4.7 t -80.78 93.53 6.24 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.507 1.129 . . . . 0.0 109.925 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -134.44 -173.37 13.11 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.474 1.109 . . . . 0.0 111.02 179.941 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -114.97 133.7 55.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 0.781 . . . . 0.0 109.301 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' TYR . . . . . 0.548 ' CZ ' ' CD1' ' A' ' 111' ' ' ILE . 47.3 m-85 -121.5 146.13 47.24 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 111.077 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -121.61 139.43 53.54 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.576 1.172 . . . . 0.0 110.326 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.407 ' N ' HD12 ' A' ' 11' ' ' LEU . 0.0 OUTLIER -59.4 129.92 44.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.308 179.964 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 6.3 mm100 -100.83 -52.75 3.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 110.359 179.928 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -147.62 163.87 35.26 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.432 1.083 . . . . 0.0 110.036 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -139.85 149.49 43.51 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.45 1.094 . . . . 0.0 110.319 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 9.9 tt0 -137.92 125.21 21.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 110.31 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 39.7 m-80 49.26 48.01 21.53 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.535 1.147 . . . . 0.0 109.366 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 74.2 t80 -75.45 -37.87 60.05 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.541 1.151 . . . . 0.0 110.96 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 7.6 mt-10 -66.94 -22.2 65.95 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.141 . . . . 0.0 110.229 -179.936 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -63.59 -42.2 98.3 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.511 1.132 . . . . 0.0 109.248 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . 0.569 ' CE1' ' HB2' ' A' ' 117' ' ' LEU . 14.2 t80 -64.79 -27.62 69.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 111.029 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -81.58 -35.96 29.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 111.004 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.21 -27.65 65.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.314 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.25 -36.81 83.96 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.468 1.105 . . . . 0.0 109.327 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.435 ' CG2' HD12 ' A' ' 117' ' ' LEU . 44.7 pt -86.48 -23.48 6.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.337 179.952 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 99.71 46.23 1.98 Allowed Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.514 1.133 . . . . 0.0 110.95 179.933 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -91.48 137.58 25.83 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.519 0.776 . . . . 0.0 109.324 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 172.07 17.07 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.569 1.826 . . . . 0.0 110.985 179.928 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -75.73 -30.99 59.43 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.517 1.135 . . . . 0.0 110.289 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -61.88 -47.07 86.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.45 1.094 . . . . 0.0 110.316 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 18.7 mt -71.82 -36.43 70.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.576 1.172 . . . . 0.0 109.319 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 32.0 mt -67.5 -44.49 86.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.46 1.1 . . . . 0.0 109.341 179.95 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 4.1 tt0 -70.36 -27.0 63.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 1.101 . . . . 0.0 110.356 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -78.01 -44.12 27.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.34 179.928 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -69.83 -36.48 74.41 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.535 1.147 . . . . 0.0 110.985 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 1.5 tttt -64.0 -22.73 67.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 0.785 . . . . 0.0 109.273 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 7.7 t70 -83.55 -8.78 59.27 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.477 1.111 . . . . 0.0 109.331 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' ILE . . . . . 0.443 ' O ' ' N ' ' A' ' 39' ' ' GLY . 54.6 mt -107.51 108.28 24.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 0.0 109.305 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 13.7 mttp -54.55 90.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.422 1.076 . . . . 0.0 109.326 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' GLY . . . . . 0.443 ' N ' ' O ' ' A' ' 37' ' ' ILE . . . -54.31 108.28 0.85 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.523 1.139 . . . . 0.0 110.963 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' VAL . . . . . . . . . . . . . 9.8 p -103.66 141.74 18.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.394 0.702 . . . . 0.0 109.3 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 84.5 p -116.02 112.08 21.27 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.512 1.132 . . . . 0.0 110.036 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -93.03 127.24 38.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.436 1.085 . . . . 0.0 110.263 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' ILE . . . . . . . . . . . . . 20.9 mt -108.95 121.19 61.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.444 1.09 . . . . 0.0 109.306 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . 0.491 ' O ' ' CD2' ' A' ' 50' ' ' PHE . 42.9 t -109.63 123.7 65.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.501 1.126 . . . . 0.0 109.252 -179.934 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -134.41 127.25 31.18 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.126 . . . . 0.0 110.299 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 7.9 t-20 -143.17 78.98 1.63 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.476 1.11 . . . . 0.0 109.277 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 82.64 -102.08 2.31 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.516 1.135 . . . . 0.0 110.967 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 15.4 mmtp -110.25 -13.46 14.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 0.774 . . . . 0.0 109.345 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' HIS . . . . . . . . . . . . . 12.3 m170 -97.02 130.99 44.26 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.601 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' PHE . . . . . 0.491 ' CD2' ' O ' ' A' ' 44' ' ' VAL . 0.8 OUTLIER -127.22 132.55 50.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.155 . . . . 0.0 111.003 180.0 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . 0.488 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 1.3 mtmm -105.05 154.14 20.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 38.0 t80 -133.35 157.72 44.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 110.982 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 13.7 m -128.52 143.11 50.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 110.404 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 8.6 mt -115.76 130.86 69.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.446 1.091 . . . . 0.0 109.278 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 41.6 m -123.46 73.06 1.16 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.435 1.084 . . . . 0.0 110.395 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -117.05 89.41 3.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 109.323 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 103.01 40.41 2.47 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.446 1.091 . . . . 0.0 110.946 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 4.6 t 52.26 35.33 16.68 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.497 0.763 . . . . 0.0 109.961 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 9.7 pttt -122.78 169.62 10.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.578 1.174 . . . . 0.0 109.266 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -132.93 153.94 38.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.47 1.106 . . . . 0.0 109.34 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 21.1 mt -137.5 137.17 46.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 109.306 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 1.1 pp0? -100.56 120.72 40.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 110.294 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 8.3 m-20 -156.46 142.23 17.85 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 64' ' ' GLU . . . . . . . . . . . . . 6.5 pt-20 -115.31 151.29 34.84 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.51 1.131 . . . . 0.0 110.277 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 1.6 t80 -137.96 140.9 40.47 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.456 1.098 . . . . 0.0 111.022 179.945 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 72.2 m -116.87 153.95 31.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 67' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -94.55 148.42 4.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.094 . . . . 0.0 109.289 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 85.25 -15.24 45.98 Favored Glycine 0 CA--C 1.528 0.891 0 O-C-N 124.514 1.134 . . . . 0.0 111.016 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 19.1 mm-40 -124.66 150.54 45.97 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 0.726 . . . . 0.0 110.333 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -86.24 136.91 32.99 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 110.324 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 71' ' ' CYS . . . . . . . . . . . . . 7.7 m -125.94 149.31 48.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 108.271 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 5.4 tt0 -110.37 118.55 36.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 110.264 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -124.83 142.88 51.13 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.611 1.194 . . . . 0.0 109.327 179.955 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 1.6 mp0 -74.19 112.17 10.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.255 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 75' ' ' THR . . . . . . . . . . . . . 88.8 m -41.96 -65.74 0.42 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.145 . . . . 0.0 110.358 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 3.7 tpp 176.69 -34.48 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 0.0 111.007 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 58.3 m -86.72 8.65 21.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.122 . . . . 0.0 110.455 179.92 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 104.86 -29.21 12.16 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.489 1.118 . . . . 0.0 110.955 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -49.21 133.04 19.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.554 0.797 . . . . 0.0 110.302 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.48 112.8 22.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.426 1.079 . . . . 0.0 109.353 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 4.3 m -120.66 150.39 23.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.547 1.155 . . . . 0.0 109.337 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.67 110.92 23.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.448 1.093 . . . . 0.0 109.245 -179.967 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 83' ' ' THR . . . . . 0.503 HG22 ' CG ' ' A' ' 97' ' ' PHE . 1.5 p -105.76 152.25 23.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 0.0 110.412 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -121.03 133.46 67.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.578 1.174 . . . . 0.0 109.314 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 85' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -104.87 125.5 59.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 109.301 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -119.06 160.22 22.45 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.466 1.104 . . . . 0.0 110.326 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 1.4 pp -114.34 142.6 46.12 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.554 1.159 . . . . 0.0 109.222 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -144.16 160.5 40.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 110.317 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 64.44 -135.41 39.13 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.477 1.11 . . . . 0.0 111.014 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -110.42 -18.17 13.3 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.522 0.777 . . . . 0.0 109.223 -179.945 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 13.7 p30 -167.54 66.27 0.08 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.461 1.101 . . . . 0.0 109.334 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 7.2 mttt -138.35 137.46 37.36 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 109.314 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 3.2 mm? -112.92 128.75 56.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.321 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 23.4 t -119.87 116.97 52.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 109.319 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 95' ' ' THR . . . . . 0.5 ' O ' ' CB ' ' A' ' 102' ' ' SER . 0.5 OUTLIER -134.05 147.34 50.91 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 110.438 179.962 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 96' ' ' THR . . . . . . . . . . . . . 2.6 m -120.12 161.15 21.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.415 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 97' ' ' PHE . . . . . 0.503 ' CG ' HG22 ' A' ' 83' ' ' THR . 11.4 m-85 -134.65 164.45 27.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.524 1.14 . . . . 0.0 111.023 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 98' ' ' LYS . . . . . 0.475 ' C ' ' CD ' ' A' ' 98' ' ' LYS . 0.1 OUTLIER -46.52 115.45 1.03 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 99' ' ' ASN . . . . . 0.441 ' N ' ' HD3' ' A' ' 98' ' ' LYS . 24.8 t30 45.31 24.45 0.16 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.5 1.125 . . . . 0.0 109.271 179.905 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 100' ' ' ILE . . . . . 0.456 ' HB ' ' CB ' ' A' ' 97' ' ' PHE . 32.4 mt -130.69 135.17 60.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 109.275 -179.929 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 1.1 ttpm? -104.38 119.95 40.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 109.336 179.926 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 102' ' ' SER . . . . . 0.5 ' CB ' ' O ' ' A' ' 95' ' ' THR . 0.4 OUTLIER -112.08 149.31 32.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 110.061 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 2.6 t -145.49 120.92 3.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 109.266 -179.925 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -116.21 139.48 50.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 110.454 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 3.1 mp0 -136.77 128.84 29.51 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.512 1.133 . . . . 0.0 110.326 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -102.43 119.41 38.77 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 107' ' ' ASN . . . . . 0.504 ' CB ' ' O ' ' A' ' 110' ' ' ILE . 0.8 OUTLIER -134.27 118.65 17.79 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.528 1.143 . . . . 0.0 109.243 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 108' ' ' GLY . . . . . 0.495 ' O ' ' CB ' ' A' ' 109' ' ' ASP . . . -65.97 71.4 0.13 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.525 1.14 . . . . 0.0 110.966 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . 0.495 ' CB ' ' O ' ' A' ' 108' ' ' GLY . 0.7 OUTLIER 156.19 -39.45 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.52 0.776 . . . . 0.0 109.271 -179.996 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 110' ' ' ILE . . . . . 0.504 ' O ' ' CB ' ' A' ' 107' ' ' ASN . 7.3 mm -131.66 143.31 40.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.57 1.169 . . . . 0.0 109.304 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 111' ' ' ILE . . . . . 0.548 ' CD1' ' CZ ' ' A' ' 9' ' ' TYR . 2.2 tt -137.1 116.17 15.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.491 1.119 . . . . 0.0 109.359 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 6.8 t -120.77 138.24 54.11 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.456 1.098 . . . . 0.0 110.407 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 22.5 t-20 -129.3 131.25 46.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 109.376 179.908 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 4.1 p -99.21 138.81 35.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.523 1.139 . . . . 0.0 110.378 -179.935 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 115' ' ' MET . . . . . 0.486 ' SD ' ' CZ ' ' A' ' 20' ' ' PHE . 0.0 OUTLIER -140.18 123.92 17.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.418 1.074 . . . . 0.0 111.02 179.962 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 11.1 t -126.93 126.23 42.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.471 1.107 . . . . 0.0 110.422 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 117' ' ' LEU . . . . . 0.569 ' HB2' ' CE1' ' A' ' 20' ' ' PHE . 3.3 tt -144.59 122.32 11.88 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.515 1.135 . . . . 0.0 109.246 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 118' ' ' GLY . . . . . 0.466 ' O ' ' CB ' ' A' ' 119' ' ' ASP . . . 86.98 -41.83 3.12 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.52 1.138 . . . . 0.0 111.069 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 119' ' ' ASP . . . . . 0.466 ' CB ' ' O ' ' A' ' 118' ' ' GLY . 0.0 OUTLIER 158.96 -27.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.577 0.81 . . . . 0.0 109.274 179.952 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 120' ' ' ILE . . . . . . . . . . . . . 4.8 mt -85.24 120.82 36.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.323 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 10.6 p -107.23 129.8 60.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.411 1.069 . . . . 0.0 109.257 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 122' ' ' PHE . . . . . 0.506 ' CD1' ' C ' ' A' ' 122' ' ' PHE . 2.0 p90 -120.78 150.0 41.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.456 1.097 . . . . 0.0 111.052 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -111.31 153.82 25.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 0.0 109.218 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 3.0 ttt180 -131.16 124.79 31.43 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.46 1.1 . . . . 0.0 110.265 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 16.0 mt -99.31 140.47 18.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.454 1.096 . . . . 0.0 109.354 179.925 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -150.38 157.9 43.56 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 110.024 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -135.46 157.47 46.82 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.552 1.158 . . . . 0.0 109.298 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 4.0 tmm_? -73.19 131.97 42.65 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.489 1.118 . . . . 0.0 110.379 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 129' ' ' ILE . . . . . . . . . . . . . 1.9 pp . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.522 1.139 . . . . 0.0 109.278 -179.943 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.984 0 N-CA-C 111.02 -0.832 . . . . 0.0 111.02 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 90.2 p -168.99 97.62 0.37 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.524 0.779 . . . . 0.0 109.913 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -109.27 94.12 4.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.149 . . . . 0.0 110.988 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 91.5 p -173.93 154.43 2.35 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.547 1.154 . . . . 0.0 110.078 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 9.1 t80 -178.57 76.11 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.119 . . . . 0.0 111.012 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 80.8 p -62.33 102.76 0.33 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.466 1.104 . . . . 0.0 110.018 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -135.65 141.74 12.96 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.527 1.142 . . . . 0.0 111.007 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 8.7 ttmt -88.23 153.31 21.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 0.781 . . . . 0.0 109.283 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' TYR . . . . . 0.442 ' CE1' HD12 ' A' ' 43' ' ' ILE . 75.9 m-85 -139.6 145.15 38.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 110.995 -179.953 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 3.1 mt-30 -132.84 140.83 48.13 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.522 1.139 . . . . 0.0 110.366 179.923 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -42.7 117.17 0.98 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 109.265 -179.937 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 -111.81 -59.53 1.97 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 110.287 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -143.77 154.86 43.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.518 1.136 . . . . 0.0 110.03 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 79.3 mt-30 -147.4 152.16 37.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.537 1.148 . . . . 0.0 110.299 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . 0.594 ' O ' ' CD2' ' A' ' 122' ' ' PHE . 2.0 mt-10 -141.51 142.39 33.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.432 1.083 . . . . 0.0 110.277 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 22.9 m-80 51.0 45.65 27.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.567 1.167 . . . . 0.0 109.294 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 5.4 t80 -69.8 -46.76 65.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 110.955 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 8.6 tt0 -75.14 -24.58 58.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.417 1.073 . . . . 0.0 110.252 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -71.63 -45.9 60.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.154 . . . . 0.0 109.274 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 9.3 t80 -64.57 -25.66 68.07 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.555 1.16 . . . . 0.0 110.986 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 11.3 mmt -84.01 -34.85 24.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.56 1.163 . . . . 0.0 110.982 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 7.7 tptt -69.46 -29.05 66.64 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.544 1.152 . . . . 0.0 109.303 179.942 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -64.14 -37.62 88.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.339 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 40.7 pt -83.3 -25.24 7.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.128 . . . . 0.0 109.32 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 103.42 40.65 2.35 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.485 1.116 . . . . 0.0 110.989 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -93.91 138.48 22.7 Favored Pre-proline 0 C--N 1.324 -0.518 0 O-C-N 124.501 0.765 . . . . 0.0 109.341 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.01 168.21 25.34 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.454 1.765 . . . . 0.0 110.954 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 9.3 tt0 -75.64 -28.59 58.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.436 1.085 . . . . 0.0 110.275 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -61.34 -47.69 84.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.123 . . . . 0.0 110.27 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 21.1 mt -71.68 -35.88 70.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.335 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 70.1 mt -67.75 -44.7 85.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 109.29 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 5.1 tt0 -68.99 -27.24 65.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 110.254 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 17.5 mttt -73.96 -51.99 14.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.142 . . . . 0.0 109.295 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -66.11 -39.63 94.72 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.491 1.119 . . . . 0.0 110.969 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 12.7 tttt -59.41 -19.7 49.25 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.58 0.811 . . . . 0.0 109.299 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 35.4 t70 -88.73 -9.02 53.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.498 1.124 . . . . 0.0 109.292 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 29.0 mt -111.05 110.1 30.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.448 1.093 . . . . 0.0 109.266 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.95 106.13 0.24 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -63.56 122.31 26.25 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.573 1.171 . . . . 0.0 111.031 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' VAL . . . . . . . . . . . . . 37.5 t -120.26 130.86 73.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.505 0.767 . . . . 0.0 109.274 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 26.9 t -115.96 144.26 44.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 109.99 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -116.83 144.04 44.97 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.537 1.148 . . . . 0.0 110.365 179.898 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' ILE . . . . . 0.442 HD12 ' CE1' ' A' ' 9' ' ' TYR . 32.5 mt -121.59 122.43 67.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.442 1.089 . . . . 0.0 109.303 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . 0.497 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 41.9 t -105.3 134.34 47.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 109.316 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -134.78 132.85 39.21 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.113 . . . . 0.0 110.354 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' ASN . . . . . 0.592 ' O ' ' CD2' ' A' ' 49' ' ' HIS . 7.9 m120 -154.49 83.54 1.11 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 109.29 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 77.16 -113.53 3.79 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.56 1.163 . . . . 0.0 110.987 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 18.1 mttm -101.08 -21.05 15.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.426 0.721 . . . . 0.0 109.313 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' HIS . . . . . 0.592 ' CD2' ' O ' ' A' ' 46' ' ' ASN . 9.2 p80 -95.97 130.99 42.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 0.0 109.546 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' PHE . . . . . 0.554 ' CZ ' ' HB3' ' A' ' 65' ' ' PHE . 45.7 p90 -124.2 148.54 47.2 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.473 1.108 . . . . 0.0 111.026 179.927 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . 0.497 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 1.6 mtmm -110.81 153.84 24.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 109.245 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 22.3 p90 -137.18 158.07 45.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.566 1.166 . . . . 0.0 110.982 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 27.3 m -135.36 143.25 45.98 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.51 1.131 . . . . 0.0 110.425 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 3.6 mp -107.68 115.35 48.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.447 1.092 . . . . 0.0 109.306 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 55.0 m -107.09 66.5 0.68 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.489 1.118 . . . . 0.0 110.447 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -108.09 136.85 47.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 109.371 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 43.09 -98.72 0.01 OUTLIER Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.518 1.136 . . . . 0.0 111.02 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 78.3 p -148.28 53.5 1.01 Allowed 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.471 0.747 . . . . 0.0 110.044 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . 0.435 ' O ' ' CG ' ' A' ' 59' ' ' LYS . 0.0 OUTLIER -148.22 109.57 4.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 109.298 -179.937 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -109.4 147.42 13.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 109.332 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 7.8 mt -135.51 132.11 51.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.473 1.108 . . . . 0.0 109.344 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -109.59 118.47 36.68 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 110.259 -179.927 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 1.2 m-80 -156.56 149.8 24.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.488 1.118 . . . . 0.0 109.346 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 64' ' ' GLU . . . . . 0.469 ' CB ' ' HG3' ' A' ' 51' ' ' LYS . 0.6 OUTLIER -104.65 151.34 23.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 110.261 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 65' ' ' PHE . . . . . 0.613 ' CE1' ' CG2' ' A' ' 85' ' ' VAL . 4.2 t80 -132.65 148.49 52.35 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 110.958 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 83.4 m -118.8 154.09 33.41 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 110.469 179.925 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 67' ' ' VAL . . . . . . . . . . . . . 2.2 t -74.7 158.35 5.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.545 1.153 . . . . 0.0 109.291 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 49.54 22.01 3.6 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.474 1.109 . . . . 0.0 110.99 -179.94 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -123.9 163.08 22.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 0.763 . . . . 0.0 110.29 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -117.75 114.2 22.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 110.29 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 71' ' ' CYS . . . . . 0.566 ' HB2' ' CE2' ' A' ' 65' ' ' PHE . 72.8 m -114.2 160.59 18.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.095 . . . . 0.0 108.271 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 3.2 pt-20 -120.26 135.73 54.9 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.44 1.087 . . . . 0.0 110.283 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -136.9 137.28 39.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.269 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 7.5 pt-20 -74.02 112.6 10.32 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 110.282 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 75' ' ' THR . . . . . . . . . . . . . 16.9 m -60.43 167.73 2.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.154 . . . . 0.0 110.374 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.23 -17.52 7.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 111.04 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 8.3 m -91.63 4.78 51.88 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.436 1.085 . . . . 0.0 110.419 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 90.49 -43.63 2.9 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.549 1.156 . . . . 0.0 111.064 -179.944 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 14.0 pt-20 -42.96 149.52 0.2 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.454 0.737 . . . . 0.0 110.292 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -108.96 124.14 50.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.575 1.172 . . . . 0.0 109.259 -179.909 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 18.9 m -121.07 152.05 24.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.145 . . . . 0.0 109.299 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 1.7 mmtm -99.26 112.7 24.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 2.3 p -101.14 150.77 22.6 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.43 1.081 . . . . 0.0 110.392 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 34.6 t -130.06 151.49 35.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 109.217 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 85' ' ' VAL . . . . . 0.613 ' CG2' ' CE1' ' A' ' 65' ' ' PHE . 88.9 t -115.24 117.99 57.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.53 1.144 . . . . 0.0 109.315 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -112.71 158.86 19.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 0.0 110.245 -179.939 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 25.6 mt -114.49 120.96 42.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 109.283 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 3.3 tt0 -142.53 105.04 4.48 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.477 1.111 . . . . 0.0 110.35 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 125.64 -91.36 0.4 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.457 1.098 . . . . 0.0 111.074 -179.932 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -169.8 -67.3 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.489 0.758 . . . . 0.0 109.305 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 6.1 t30 -108.76 36.82 2.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.292 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -135.73 150.9 49.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.603 1.189 . . . . 0.0 109.34 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -129.46 143.84 51.0 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.546 1.154 . . . . 0.0 109.268 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 17.1 t -116.25 116.6 52.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.454 1.096 . . . . 0.0 109.351 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -134.37 147.36 50.5 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 110.402 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 96' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -112.25 145.82 39.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 110.436 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 97' ' ' PHE . . . . . 0.41 ' CD1' ' C ' ' A' ' 97' ' ' PHE . 4.3 p90 -144.12 138.32 28.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.578 1.174 . . . . 0.0 110.998 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 98' ' ' LYS . . . . . . . . . . . . . 2.5 tmtt? 54.36 27.27 7.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.266 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 15.1 t30 71.64 12.25 6.4 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.62 1.2 . . . . 0.0 109.286 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 100' ' ' ILE . . . . . . . . . . . . . 86.0 mt -99.98 133.32 43.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.556 1.16 . . . . 0.0 109.362 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.31 122.53 29.03 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.507 1.129 . . . . 0.0 109.268 -179.96 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 12.0 t -121.22 146.31 46.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.961 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 70.6 t -114.26 121.11 65.73 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.411 0 O-C-N 124.384 1.052 . . . . 0.0 109.265 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -113.57 139.16 49.23 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 110.438 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 105' ' ' GLU . . . . . 0.444 ' CG ' ' HB ' ' A' ' 112' ' ' THR . 4.9 pt-20 -145.81 150.15 35.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 110.379 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 18.3 mt -105.15 118.94 37.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 2.1 t30 -140.27 110.64 6.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 0.0 109.248 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 43.12 -122.45 3.57 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.491 1.119 . . . . 0.0 110.997 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 69.7 m-20 -104.49 17.45 24.11 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.453 0.737 . . . . 0.0 109.293 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 110' ' ' ILE . . . . . . . . . . . . . 29.2 mt -118.95 148.45 21.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.568 1.168 . . . . 0.0 109.366 179.936 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 1.2 tt -130.77 124.91 57.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.148 . . . . 0.0 109.306 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 112' ' ' THR . . . . . 0.444 ' HB ' ' CG ' ' A' ' 105' ' ' GLU . 22.9 m -101.66 115.79 31.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 110.418 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 12.6 t-20 -120.97 129.88 53.61 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -108.3 153.58 23.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.442 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -146.3 150.67 36.19 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.474 1.109 . . . . 0.0 111.027 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 1.2 t -142.22 115.15 8.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.587 1.179 . . . . 0.0 110.372 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 117' ' ' LEU . . . . . . . . . . . . . 33.1 tp -144.57 138.91 27.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.101 . . . . 0.0 109.316 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 52.46 34.28 41.82 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.463 1.102 . . . . 0.0 110.987 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 119' ' ' ASP . . . . . . . . . . . . . 34.9 t0 68.99 10.27 7.84 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.447 0.733 . . . . 0.0 109.274 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 120' ' ' ILE . . . . . . . . . . . . . 9.3 mt -107.06 119.47 56.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.564 1.165 . . . . 0.0 109.358 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 6.5 p -99.13 131.98 45.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 109.305 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 122' ' ' PHE . . . . . 0.594 ' CD2' ' O ' ' A' ' 15' ' ' GLU . 1.9 t80 -117.89 151.72 36.83 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.445 1.091 . . . . 0.0 110.994 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 1.1 tttp -132.65 155.29 49.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 109.271 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . 0.569 ' HB3' ' CE1' ' A' ' 122' ' ' PHE . 8.5 ptm180 -156.45 148.9 23.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.123 . . . . 0.0 110.319 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 13.7 mm -133.5 140.29 47.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.456 1.098 . . . . 0.0 109.277 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 37.5 p -132.7 168.69 17.86 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.484 1.115 . . . . 0.0 109.964 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -152.75 153.82 33.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.277 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 24.9 ttm180 -68.54 122.56 18.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 110.332 179.902 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 129' ' ' ILE . . . . . . . . . . . . . 78.3 mt . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.335 -179.986 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.01 0 N-CA-C 110.97 -0.852 . . . . 0.0 110.97 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -168.51 84.91 0.17 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 0.779 . . . . 0.0 110.013 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -72.41 148.94 44.73 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.536 1.147 . . . . 0.0 111.009 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 85.2 p 56.15 92.19 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 109.971 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -160.71 89.14 0.8 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.539 1.15 . . . . 0.0 111.006 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 5.3 t -70.61 101.47 2.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 109.988 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -131.8 153.48 20.5 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.459 1.099 . . . . 0.0 110.98 -179.937 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -102.34 136.03 42.89 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 0.776 . . . . 0.0 109.297 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' TYR . . . . . . . . . . . . . 81.8 m-85 -138.05 144.67 41.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 110.97 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . 0.453 ' HG3' ' CG2' ' A' ' 40' ' ' VAL . 2.7 tt0 -112.14 129.74 56.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 0.0 110.29 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.411 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.8 OUTLIER -55.83 148.91 15.75 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.491 1.119 . . . . 0.0 109.308 179.942 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 12.8 mm-40 -145.87 -59.65 0.32 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.295 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 16.7 m -95.26 126.34 40.51 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 110.015 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 13.9 pm0 -142.16 150.26 40.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 110.275 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 8.3 mm-40 -127.34 116.71 20.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 0.0 110.339 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.9 m-80 45.28 66.9 0.81 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 109.25 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . 0.494 ' HA ' ' CE2' ' A' ' 122' ' ' PHE . 40.2 p90 -77.73 -37.83 48.47 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 111.021 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.443 ' N ' ' CD1' ' A' ' 17' ' ' PHE . 3.4 pt-20 -68.23 -23.08 64.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.451 1.095 . . . . 0.0 110.275 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -53.26 -40.0 64.29 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.495 1.122 . . . . 0.0 109.263 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 12.1 t80 -64.99 -33.63 76.52 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.537 1.148 . . . . 0.0 111.008 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' MET . . . . . 0.457 ' HG2' ' CD2' ' A' ' 26' ' ' LEU . 2.6 mtt -76.26 -41.18 49.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 111.015 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 7.0 mttm -65.33 -28.43 69.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 109.281 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -60.25 -47.52 85.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.443 ' CG1' HD13 ' A' ' 26' ' ' LEU . 0.7 OUTLIER -82.69 -24.64 8.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.448 1.092 . . . . 0.0 109.327 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 96.76 59.6 1.0 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.493 1.12 . . . . 0.0 110.994 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.457 ' CD2' ' HG2' ' A' ' 21' ' ' MET . 0.1 OUTLIER -91.3 150.41 41.38 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.544 0.79 . . . . 0.0 109.306 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 168.83 23.97 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.508 1.794 . . . . 0.0 111.022 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -74.84 -33.68 62.18 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 110.254 -179.951 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -60.67 -48.34 82.24 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.13 . . . . 0.0 110.302 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 49.3 mt -71.67 -36.43 70.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 109.351 179.905 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 47.5 mt -66.19 -43.72 91.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 109.333 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 6.7 tt0 -69.3 -26.65 64.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 0.0 110.304 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . 0.44 ' O ' ' N ' ' A' ' 36' ' ' ASP . 1.4 tttt -71.51 -52.19 19.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.118 . . . . 0.0 109.353 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -43.59 -60.73 3.16 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.515 1.134 . . . . 0.0 110.973 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 5.4 ptmt -55.88 -25.25 41.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 0.781 . . . . 0.0 109.314 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' ASP . . . . . 0.44 ' N ' ' O ' ' A' ' 33' ' ' LYS . 1.4 t0 -75.92 -9.95 59.02 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.503 1.127 . . . . 0.0 109.202 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 21.1 mt -118.91 123.04 70.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.433 1.083 . . . . 0.0 109.312 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 4.2 mttt -74.24 84.21 1.88 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 109.249 -179.942 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -49.65 129.79 25.96 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.432 1.082 . . . . 0.0 110.985 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' VAL . . . . . 0.453 ' CG2' ' HG3' ' A' ' 10' ' ' GLN . 54.1 t -128.94 151.12 35.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.464 0.744 . . . . 0.0 109.322 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 15.9 p -131.32 110.29 10.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.566 1.166 . . . . 0.0 109.973 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 14.2 mt-10 -94.51 133.53 38.02 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.531 1.145 . . . . 0.0 110.302 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' ILE . . . . . . . . . . . . . 7.4 mt -107.73 127.71 63.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.564 1.165 . . . . 0.0 109.313 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . 0.51 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 61.2 t -116.97 131.86 68.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.113 . . . . 0.0 109.298 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 9.9 tm0? -134.97 132.86 38.88 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 110.263 -179.941 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' ASN . . . . . 0.443 ' O ' ' N ' ' A' ' 49' ' ' HIS . 19.1 m-20 -162.89 139.62 7.52 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.51 1.131 . . . . 0.0 109.261 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.468 ' O ' ' CB ' ' A' ' 48' ' ' LYS . . . 40.43 34.98 0.73 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.546 1.154 . . . . 0.0 111.012 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . 0.576 ' O ' ' CE1' ' A' ' 50' ' ' PHE . 0.0 OUTLIER 86.38 -40.61 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.483 0.755 . . . . 0.0 109.354 -179.936 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' HIS . . . . . 0.486 ' CD2' HG21 ' A' ' 66' ' ' THR . 3.2 m170 -70.24 132.83 46.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 109.567 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' PHE . . . . . 0.576 ' CE1' ' O ' ' A' ' 48' ' ' LYS . 34.7 m-85 -105.68 153.5 21.75 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 111.024 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . 0.51 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 2.4 ttmt -112.74 138.88 48.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 109.306 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 50.1 m-85 -109.8 147.67 32.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.424 1.078 . . . . 0.0 111.019 -179.938 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 99.4 m -136.96 139.54 41.57 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.463 1.102 . . . . 0.0 110.423 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 44.2 mm -108.89 122.29 63.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.442 1.089 . . . . 0.0 109.348 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' THR . . . . . 0.408 ' CG2' ' O ' ' A' ' 55' ' ' THR . 9.9 m -110.16 48.23 0.91 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.497 1.123 . . . . 0.0 110.438 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -88.06 97.61 11.07 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.552 1.158 . . . . 0.0 109.306 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 56.32 -106.9 0.73 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.511 1.132 . . . . 0.0 110.965 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -111.98 -2.02 15.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.442 0.731 . . . . 0.0 110.006 -179.935 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -87.85 123.05 32.22 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -128.56 153.27 37.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.318 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 96.3 mt -138.29 133.36 43.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.543 1.152 . . . . 0.0 109.293 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -120.32 118.6 30.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.258 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 29.8 p-10 -156.41 157.35 35.43 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.504 1.128 . . . . 0.0 109.268 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 64' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -111.6 149.71 31.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.442 1.089 . . . . 0.0 110.259 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 65' ' ' PHE . . . . . 0.596 ' CE1' ' O ' ' A' ' 66' ' ' THR . 7.6 t80 -136.69 154.73 50.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.431 1.082 . . . . 0.0 110.991 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 66' ' ' THR . . . . . 0.596 ' O ' ' CE1' ' A' ' 65' ' ' PHE . 25.4 m -116.64 152.34 34.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.131 . . . . 0.0 110.389 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 67' ' ' VAL . . . . . 0.471 ' O ' ' N ' ' A' ' 69' ' ' GLU . 1.2 p -66.84 161.58 3.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 109.29 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 68' ' ' GLY . . . . . 0.441 ' N ' ' CG2' ' A' ' 67' ' ' VAL . . . 38.01 29.09 0.05 OUTLIER Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.507 1.13 . . . . 0.0 110.967 179.943 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . 0.471 ' N ' ' O ' ' A' ' 67' ' ' VAL . 2.7 tt0 -125.26 135.62 52.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 0.767 . . . . 0.0 110.351 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . 0.4 ' N ' ' HG3' ' A' ' 69' ' ' GLU . 3.1 tt0 -94.47 107.96 19.91 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.477 1.11 . . . . 0.0 110.315 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 71' ' ' CYS . . . . . . . . . . . . . 26.1 m -109.81 178.49 4.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 108.31 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 15.0 pt-20 -122.28 129.7 52.45 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.485 1.115 . . . . 0.0 110.315 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 3.1 pp -125.42 134.51 52.1 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.554 1.159 . . . . 0.0 109.242 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -76.09 115.0 15.38 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.517 1.136 . . . . 0.0 110.322 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 75' ' ' THR . . . . . . . . . . . . . 71.6 p -58.92 -168.04 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.507 1.13 . . . . 0.0 110.471 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 1.1 ptt? -98.33 -10.96 23.04 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 110.99 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 22.7 m -97.13 3.23 51.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.456 1.097 . . . . 0.0 110.375 -179.944 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 82.07 60.68 2.12 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.431 1.082 . . . . 0.0 111.025 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -146.62 140.11 25.79 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.406 0.709 . . . . 0.0 110.313 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 7.1 pttm -105.23 112.94 26.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.288 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 1.1 m -120.69 152.19 23.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.533 1.145 . . . . 0.0 109.277 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -93.29 113.32 25.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 109.266 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 2.6 m -104.73 151.33 23.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.128 . . . . 0.0 110.43 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -139.49 132.6 37.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.265 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 85' ' ' VAL . . . . . 0.56 HG23 ' CZ ' ' A' ' 65' ' ' PHE . 21.9 t -106.36 124.89 62.05 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.445 1.091 . . . . 0.0 109.288 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 86' ' ' GLN . . . . . 0.414 ' N ' ' O ' ' A' ' 94' ' ' VAL . 2.8 tt0 -112.95 140.12 48.03 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.473 1.108 . . . . 0.0 110.303 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . 0.432 ' CD1' ' C ' ' A' ' 87' ' ' LEU . 0.2 OUTLIER -108.75 121.65 45.51 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.551 1.157 . . . . 0.0 109.261 -179.944 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -146.3 100.05 3.31 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.575 1.172 . . . . 0.0 110.328 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 131.75 -150.16 19.48 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.509 1.131 . . . . 0.0 110.976 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -110.25 -17.88 13.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 0.741 . . . . 0.0 109.327 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 3.9 p-10 -165.53 49.93 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 109.3 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 5.8 tttt -137.66 131.37 31.37 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.482 1.114 . . . . 0.0 109.322 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 8.7 mt -122.71 137.18 54.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.115 . . . . 0.0 109.284 -179.936 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 94' ' ' VAL . . . . . 0.414 ' O ' ' N ' ' A' ' 86' ' ' GLN . 12.2 t -118.33 117.07 53.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 109.252 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -134.12 147.32 50.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 0.0 110.398 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 96' ' ' THR . . . . . 0.407 ' CG2' ' O ' ' A' ' 100' ' ' ILE . 1.4 m -134.27 155.78 49.59 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.539 1.149 . . . . 0.0 110.435 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 97' ' ' PHE . . . . . 0.571 ' CD2' ' HB ' ' A' ' 100' ' ' ILE . 0.1 OUTLIER -143.29 124.19 14.31 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.553 1.158 . . . . 0.0 110.908 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 98' ' ' LYS . . . . . 0.437 ' CD ' ' HB2' ' A' ' 97' ' ' PHE . 0.0 OUTLIER 64.03 -79.74 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.133 . . . . 0.0 109.284 179.918 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 99' ' ' ASN . . . . . 0.437 ' N ' ' O ' ' A' ' 97' ' ' PHE . 0.6 OUTLIER -160.92 27.5 0.14 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.551 1.157 . . . . 0.0 109.329 179.96 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 100' ' ' ILE . . . . . 0.571 ' HB ' ' CD2' ' A' ' 97' ' ' PHE . 90.4 mt -103.44 126.91 57.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 109.291 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 1.1 pttp -84.78 122.78 29.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 109.275 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 102' ' ' SER . . . . . 0.434 ' HB2' ' CE1' ' A' ' 97' ' ' PHE . 0.2 OUTLIER -120.95 156.58 31.78 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.49 1.119 . . . . 0.0 109.992 179.988 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 103' ' ' VAL . . . . . 0.406 ' N ' ' OG1' ' A' ' 114' ' ' THR . 41.7 t -145.49 121.0 3.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.106 . . . . 0.0 109.258 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -105.59 139.09 40.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 110.392 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -145.48 131.2 18.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.147 . . . . 0.0 110.352 179.915 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -98.02 120.17 37.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.125 . . . . 0.0 109.347 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 2.2 t30 -138.02 109.69 7.07 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.543 1.152 . . . . 0.0 109.284 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 50.88 -126.32 25.72 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.55 1.156 . . . . 0.0 110.992 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -104.57 23.5 13.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 0.755 . . . . 0.0 109.299 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 110' ' ' ILE . . . . . . . . . . . . . 4.3 mt -122.64 145.66 29.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.11 . . . . 0.0 109.285 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 13.4 tt -133.09 129.57 57.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 109.344 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 5.0 m -113.12 134.69 54.43 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.535 1.147 . . . . 0.0 110.426 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 5.2 t-20 -121.43 130.11 53.39 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.119 . . . . 0.0 109.28 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 114' ' ' THR . . . . . 0.406 ' OG1' ' N ' ' A' ' 103' ' ' VAL . 18.9 p -99.58 126.01 45.48 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.498 1.124 . . . . 0.0 110.407 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 5.4 mtt -145.79 124.62 12.66 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.533 1.146 . . . . 0.0 111.038 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 6.8 t -111.27 117.73 33.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.095 . . . . 0.0 110.39 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 117' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -142.72 114.66 8.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.435 1.084 . . . . 0.0 109.323 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 81.09 26.95 51.46 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.447 1.092 . . . . 0.0 111.036 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 119' ' ' ASP . . . . . . . . . . . . . 1.9 t0 74.66 8.91 4.28 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.545 0.791 . . . . 0.0 109.304 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 120' ' ' ILE . . . . . . . . . . . . . 23.0 mt -114.96 121.38 66.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.482 1.114 . . . . 0.0 109.266 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 6.0 p -100.92 121.17 51.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.562 1.163 . . . . 0.0 109.259 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 122' ' ' PHE . . . . . 0.494 ' CE2' ' HA ' ' A' ' 17' ' ' PHE . 3.2 t80 -112.12 150.51 30.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 110.986 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -128.52 151.73 49.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.444 1.09 . . . . 0.0 109.31 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -118.0 128.42 54.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 110.252 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 5.2 mp -119.2 136.46 56.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.557 1.161 . . . . 0.0 109.356 179.906 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 1.2 m -144.38 153.98 42.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.991 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.45 166.52 14.01 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.476 1.11 . . . . 0.0 109.313 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 128' ' ' ARG . . . . . 0.408 ' O ' ' C ' ' A' ' 129' ' ' ILE . 1.6 ttt180 -64.71 99.37 0.32 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 110.363 179.948 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 129' ' ' ILE . . . . . 0.408 ' C ' ' O ' ' A' ' 128' ' ' ARG . 3.2 mm . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 0.0 109.291 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.912 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 67.8 p -160.48 153.85 22.02 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.487 0.757 . . . . 0.0 109.967 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -48.23 147.35 2.29 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 111.014 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 48.7 m -44.49 159.54 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.575 1.172 . . . . 0.0 109.927 -179.908 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 31.8 t80 -177.63 91.79 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.107 . . . . 0.0 110.979 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 42.49 75.26 0.09 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 0.0 109.973 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -99.51 175.54 28.08 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.471 1.107 . . . . 0.0 111.045 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 7.9 mtpt -136.69 133.36 36.06 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.598 0.822 . . . . 0.0 109.246 -179.949 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' TYR . . . . . 0.556 ' CE2' HD11 ' A' ' 111' ' ' ILE . 72.7 m-85 -128.74 150.3 50.34 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.55 1.156 . . . . 0.0 110.999 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -128.51 137.01 51.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 110.33 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.42 HD11 ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -44.29 131.47 6.2 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.197 -179.96 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.5 mm-40 -110.23 -75.37 0.62 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.464 1.102 . . . . 0.0 110.25 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 4.1 m -133.14 151.2 52.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 110.018 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.4 pm0 -141.93 152.79 43.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 110.264 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -118.47 118.16 30.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 110.257 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 4.7 m120 40.16 63.95 0.99 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 0.0 109.253 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . 0.56 ' CD1' ' N ' ' A' ' 18' ' ' GLU . 45.7 p90 -72.74 -47.19 49.0 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.477 1.111 . . . . 0.0 111.032 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.56 ' N ' ' CD1' ' A' ' 17' ' ' PHE . 1.5 mt-10 -52.71 -44.07 66.09 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.488 1.118 . . . . 0.0 110.318 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -49.58 -45.41 47.83 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.489 1.118 . . . . 0.0 109.271 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 28.4 t80 -65.23 -21.92 66.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 111.027 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' MET . . . . . 0.403 ' HB3' ' CB ' ' A' ' 26' ' ' LEU . 7.3 mmt -88.8 -39.1 14.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.55 1.156 . . . . 0.0 111.015 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 9.0 mttt -68.43 -23.5 64.62 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 109.294 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -59.58 -41.64 90.7 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.442 1.089 . . . . 0.0 109.311 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.469 ' CD1' HD21 ' A' ' 26' ' ' LEU . 7.0 pt -85.5 -23.89 7.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.546 1.154 . . . . 0.0 109.253 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 104.37 52.92 0.85 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.529 1.143 . . . . 0.0 110.961 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.469 HD21 ' CD1' ' A' ' 24' ' ' ILE . 0.2 OUTLIER -81.35 135.0 50.77 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.452 0.736 . . . . 0.0 109.252 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' PRO . . . . . 0.403 ' HD3' ' HA ' ' A' ' 26' ' ' LEU . 18.3 Cg_endo -74.94 172.55 16.12 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.483 1.78 . . . . 0.0 111.008 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 17.6 pt-20 -77.93 -40.48 39.51 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.403 1.065 . . . . 0.0 110.333 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -58.96 -39.7 82.49 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 110.339 179.938 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 19.1 mt -71.67 -46.39 59.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.154 . . . . 0.0 109.277 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . 0.439 HG21 ' CG ' ' A' ' 18' ' ' GLU . 74.5 mt -62.9 -44.41 99.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 109.247 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 23.8 mm-40 -66.29 -26.88 67.53 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.475 1.109 . . . . 0.0 110.313 -179.956 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.6 mttt -77.09 -52.86 8.58 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.535 1.147 . . . . 0.0 109.332 179.938 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -59.23 -42.04 97.05 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.47 1.106 . . . . 0.0 110.995 -179.943 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 3.7 tttm -60.66 -25.92 66.7 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 0.757 . . . . 0.0 109.304 179.957 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -85.6 -8.92 57.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.367 179.939 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 5.3 mm -114.73 113.15 42.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.557 1.161 . . . . 0.0 109.325 179.938 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.89 105.57 0.33 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 109.268 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -47.14 102.92 0.05 OUTLIER Glycine 0 CA--C 1.531 1.079 0 O-C-N 124.49 1.119 . . . . 0.0 110.98 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' VAL . . . . . . . . . . . . . 84.0 t -108.02 140.44 26.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.529 0.782 . . . . 0.0 109.308 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -136.98 108.0 6.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.595 1.184 . . . . 0.0 109.979 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 43.8 mt-10 -90.35 139.68 30.43 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.571 1.169 . . . . 0.0 110.273 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' ILE . . . . . . . . . . . . . 1.7 pt -105.87 122.16 59.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 109.269 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . 0.49 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 23.0 t -115.28 125.48 72.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 0.0 109.315 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -134.18 128.74 34.63 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.495 1.122 . . . . 0.0 110.265 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 5.5 t30 -144.14 69.62 1.28 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 109.338 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 103.95 -99.71 1.75 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.541 1.151 . . . . 0.0 111.027 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . 0.401 ' O ' ' CE1' ' A' ' 50' ' ' PHE . 0.3 OUTLIER -115.86 -37.79 3.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.475 0.75 . . . . 0.0 109.278 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' HIS . . . . . . . . . . . . . 4.8 p80 -84.31 137.29 33.52 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.488 1.117 . . . . 0.0 109.619 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' PHE . . . . . 0.401 ' CE1' ' O ' ' A' ' 48' ' ' LYS . 62.0 m-85 -115.85 147.11 41.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.136 . . . . 0.0 111.05 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . 0.49 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 0.0 OUTLIER -99.88 148.57 24.31 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.502 1.126 . . . . 0.0 109.317 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 32.9 m-85 -131.51 155.87 46.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.153 . . . . 0.0 111.002 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 11.9 m -137.09 142.57 42.36 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.51 1.131 . . . . 0.0 110.36 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 6.7 mm -110.3 122.67 65.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.459 1.099 . . . . 0.0 109.328 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 3.9 m -112.78 74.29 0.86 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 110.395 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' ALA . . . . . 0.404 ' O ' ' C ' ' A' ' 57' ' ' GLY . . . -89.86 -165.3 1.31 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.541 1.151 . . . . 0.0 109.359 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' GLY . . . . . 0.404 ' C ' ' O ' ' A' ' 56' ' ' ALA . . . -37.77 -72.32 0.18 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.538 1.149 . . . . 0.0 110.967 -179.944 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 97.0 p -150.54 63.65 0.94 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.541 0.789 . . . . 0.0 110.015 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 17.4 ptmt -166.98 141.89 4.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 0.0 109.373 179.944 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -126.88 153.48 35.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 109.278 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 62.5 mt -130.61 131.89 64.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.271 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 11.2 pt20 -111.88 118.71 36.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 110.296 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 11.4 p-10 -156.55 142.38 17.88 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.429 1.081 . . . . 0.0 109.28 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 64' ' ' GLU . . . . . 0.423 ' HG2' ' CG ' ' A' ' 51' ' ' LYS . 27.2 mt-10 -109.86 145.03 37.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 110.277 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 65' ' ' PHE . . . . . 0.487 ' CE2' ' HB2' ' A' ' 71' ' ' CYS . 3.1 t80 -132.55 147.07 52.35 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.456 1.097 . . . . 0.0 110.986 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 1.4 t -120.65 149.85 41.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.122 . . . . 0.0 110.408 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 67' ' ' VAL . . . . . . . . . . . . . 3.9 t -92.49 161.33 2.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.601 1.188 . . . . 0.0 109.313 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 96.67 -34.9 4.7 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.482 1.113 . . . . 0.0 110.917 179.913 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 9.8 pt-20 -124.28 167.15 14.71 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.52 0.777 . . . . 0.0 110.234 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 16.2 pt-20 -97.68 131.81 43.89 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.478 1.111 . . . . 0.0 110.262 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 71' ' ' CYS . . . . . 0.487 ' HB2' ' CE2' ' A' ' 65' ' ' PHE . 84.7 m -118.76 157.13 28.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.125 . . . . 0.0 108.277 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 18.0 tt0 -109.34 119.53 39.75 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.474 1.109 . . . . 0.0 110.39 179.924 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 1.8 pt? -125.46 150.09 47.65 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 109.304 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . 0.403 ' HG3' ' CG ' ' A' ' 80' ' ' LYS . 0.5 OUTLIER -76.73 116.93 17.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 0.0 110.28 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 75' ' ' THR . . . . . . . . . . . . . 91.1 m -73.26 172.66 10.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 110.436 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 2.8 ptm -81.53 0.87 36.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 111.043 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -94.29 0.01 55.31 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.528 1.143 . . . . 0.0 110.403 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 77.37 60.34 2.86 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.502 1.126 . . . . 0.0 110.943 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 10.6 pt-20 -161.83 179.58 7.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 0.754 . . . . 0.0 110.288 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 80' ' ' LYS . . . . . 0.403 ' CG ' ' HG3' ' A' ' 74' ' ' GLU . 9.7 mtmt -125.47 113.9 18.11 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.11 . . . . 0.0 109.285 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 22.9 m -120.82 145.39 27.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.317 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.87 111.08 23.22 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.434 1.084 . . . . 0.0 109.343 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -105.86 154.76 20.09 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.104 . . . . 0.0 110.434 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 3.9 p -122.28 132.34 71.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.27 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 85' ' ' VAL . . . . . 0.444 HG22 ' CE1' ' A' ' 65' ' ' PHE . 61.8 t -102.15 124.63 56.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 109.301 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 4.3 tt0 -114.98 153.65 30.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.518 1.137 . . . . 0.0 110.315 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . 0.474 ' CD1' ' C ' ' A' ' 87' ' ' LEU . 0.2 OUTLIER -123.04 129.74 51.88 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.499 1.125 . . . . 0.0 109.265 -179.932 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -147.93 95.26 2.46 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.55 1.156 . . . . 0.0 110.328 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 133.0 -144.42 16.35 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.45 1.094 . . . . 0.0 111.055 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -106.28 -37.72 6.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.554 0.796 . . . . 0.0 109.287 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 53.0 m-20 -147.58 55.53 1.08 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.591 1.182 . . . . 0.0 109.26 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 4.5 tttt -135.73 129.25 32.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.304 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 1.2 mt -121.28 139.17 53.76 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.508 1.13 . . . . 0.0 109.251 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 22.0 t -123.71 117.17 50.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.115 . . . . 0.0 109.31 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -133.63 148.08 51.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 110.417 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 96' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -122.48 154.4 37.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 110.441 179.91 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 97' ' ' PHE . . . . . 0.567 ' CD1' ' C ' ' A' ' 97' ' ' PHE . 0.1 OUTLIER -143.31 107.28 4.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 111.005 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 98' ' ' LYS . . . . . 0.453 ' HB2' ' CE1' ' A' ' 97' ' ' PHE . 0.0 OUTLIER 68.12 -141.87 0.11 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 -179.966 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 5.6 t30 -87.72 14.59 8.26 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 100' ' ' ILE . . . . . . . . . . . . . 8.5 mt -100.23 135.4 36.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.312 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 101' ' ' LYS . . . . . 0.405 ' O ' ' CG ' ' A' ' 101' ' ' LYS . 0.1 OUTLIER -107.65 118.58 37.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.394 1.059 . . . . 0.0 109.353 179.978 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 7.9 p -121.21 153.67 37.28 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.534 1.146 . . . . 0.0 110.014 -179.946 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 39.6 t -134.62 121.15 34.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.107 . . . . 0.0 109.304 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -105.26 138.97 40.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.458 1.099 . . . . 0.0 110.404 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 3.6 tt0 -145.71 129.79 17.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.102 . . . . 0.0 110.306 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -106.12 120.39 41.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.532 1.145 . . . . 0.0 109.219 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -140.2 122.53 15.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.34 179.946 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 51.13 -105.57 0.21 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.499 1.124 . . . . 0.0 111.016 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -127.0 15.04 7.38 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.523 0.778 . . . . 0.0 109.336 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 110' ' ' ILE . . . . . . . . . . . . . 4.4 mp -112.3 146.62 16.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.487 1.117 . . . . 0.0 109.36 179.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 111' ' ' ILE . . . . . 0.556 HD11 ' CE2' ' A' ' 9' ' ' TYR . 42.2 mt -125.66 125.03 67.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.119 . . . . 0.0 109.289 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 22.8 m -109.12 112.77 25.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.561 1.163 . . . . 0.0 110.378 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 8.7 m-20 -129.81 130.1 44.88 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.615 1.197 . . . . 0.0 109.249 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -111.7 153.41 26.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 110.419 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 7.5 mmt -146.16 136.32 23.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.454 1.096 . . . . 0.0 111.037 -179.945 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 1.4 t -120.39 115.18 23.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 110.394 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 117' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -144.41 141.88 29.95 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 49.28 41.36 31.36 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.538 1.149 . . . . 0.0 111.002 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 119' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER 58.2 24.01 10.92 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.479 0.752 . . . . 0.0 109.252 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 120' ' ' ILE . . . . . 0.675 ' CG2' ' CZ ' ' A' ' 122' ' ' PHE . 14.8 mt -122.83 119.62 58.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.569 1.168 . . . . 0.0 109.327 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 9.5 p -115.88 131.04 69.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.597 1.185 . . . . 0.0 109.27 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 122' ' ' PHE . . . . . 0.675 ' CZ ' ' CG2' ' A' ' 120' ' ' ILE . 20.4 m-85 -127.35 165.77 19.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.52 1.137 . . . . 0.0 110.996 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 62.0 pttt -124.85 146.12 49.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 0.0 109.278 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 12.8 ptp180 -132.26 138.97 48.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 110.299 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 17.4 mt -117.32 140.68 39.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.46 1.1 . . . . 0.0 109.263 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -136.02 164.24 28.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.413 1.071 . . . . 0.0 109.995 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 23.2 tttt -149.22 143.84 26.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 109.257 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 43.0 ttt180 -64.17 97.55 0.19 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 110.256 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 129' ' ' ILE . . . . . . . . . . . . . 71.9 mt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.117 . . . . 0.0 109.286 179.954 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.083 0 N-CA-C 110.93 -0.868 . . . . 0.0 110.93 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -119.39 86.96 2.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.533 0.784 . . . . 0.0 110.066 179.918 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -128.23 128.88 45.52 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.463 1.102 . . . . 0.0 110.947 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 1.4 m 169.66 149.2 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.554 1.159 . . . . 0.0 109.994 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.484 ' CZ ' HD21 ' A' ' 106' ' ' LEU . 26.2 m-85 -160.08 75.87 0.61 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.506 1.129 . . . . 0.0 111.032 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 28.5 t -112.9 92.79 4.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.098 . . . . 0.0 110.012 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -141.27 -143.69 4.3 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.505 1.128 . . . . 0.0 110.998 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -123.39 153.47 40.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 0.764 . . . . 0.0 109.288 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' TYR . . . . . 0.567 ' CE1' ' HB3' ' A' ' 126' ' ' SER . 0.5 OUTLIER -132.81 139.34 47.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.525 1.141 . . . . 0.0 111.034 -179.991 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . 0.499 ' N ' ' CD1' ' A' ' 9' ' ' TYR . 2.1 tt0 -130.95 132.86 45.33 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.428 1.08 . . . . 0.0 110.352 -179.928 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.463 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.7 OUTLIER -52.58 114.32 1.35 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.475 1.11 . . . . 0.0 109.282 179.976 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -92.33 -58.29 2.42 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.597 1.185 . . . . 0.0 110.288 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -147.88 168.57 21.89 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.492 1.12 . . . . 0.0 109.953 -179.927 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . 0.413 ' NE2' HD23 ' A' ' 11' ' ' LEU . 2.0 mt-30 -146.52 145.88 30.31 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.565 1.166 . . . . 0.0 110.289 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 14.2 tt0 -127.36 125.22 40.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.319 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.9 m120 45.6 41.4 7.02 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.126 . . . . 0.0 109.275 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . 0.584 ' CD1' ' N ' ' A' ' 18' ' ' GLU . 49.9 p90 -64.36 -46.99 81.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 110.971 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.584 ' N ' ' CD1' ' A' ' 17' ' ' PHE . 3.3 pt-20 -72.94 -20.26 61.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 110.303 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -66.92 -36.64 82.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.131 . . . . 0.0 109.341 -179.955 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . 0.562 ' CE2' ' HE3' ' A' ' 115' ' ' MET . 41.1 t80 -64.75 -24.33 67.53 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 110.97 179.958 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' MET . . . . . 0.422 ' HB2' ' CD1' ' A' ' 31' ' ' ILE . 0.0 OUTLIER -85.35 -34.62 21.77 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.511 1.132 . . . . 0.0 111.021 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 13.1 mmtt -69.66 -27.69 65.24 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.478 1.111 . . . . 0.0 109.247 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -58.28 -48.01 81.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.569 1.168 . . . . 0.0 109.287 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 2.8 pt -80.55 -22.16 11.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.406 1.066 . . . . 0.0 109.306 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 96.13 55.5 1.28 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.508 1.13 . . . . 0.0 111.036 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 1.2 tp -91.82 142.89 27.05 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.522 0.778 . . . . 0.0 109.351 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' PRO . . . . . 0.43 ' O ' ' CG1' ' A' ' 31' ' ' ILE . 18.2 Cg_endo -75.03 172.45 16.35 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.489 1.784 . . . . 0.0 110.953 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 16.8 pt-20 -69.39 -25.3 64.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 0.0 110.345 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -58.98 -48.77 80.36 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.449 1.093 . . . . 0.0 110.276 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 14.7 mt -72.23 -34.91 68.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 109.324 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . 0.43 ' CG1' ' O ' ' A' ' 27' ' ' PRO . 1.2 mm -66.68 -43.96 89.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.438 1.086 . . . . 0.0 109.339 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 2.9 mt-30 -72.91 -26.3 61.36 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.534 1.146 . . . . 0.0 110.294 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -89.41 17.83 5.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 109.276 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -137.61 -55.45 0.05 OUTLIER Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.525 1.141 . . . . 0.0 110.987 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 1.8 pttt -63.36 -23.56 67.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 0.755 . . . . 0.0 109.32 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 2.6 t70 -90.08 -5.23 56.78 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.13 . . . . 0.0 109.297 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 49.3 mt -112.18 116.5 52.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.104 . . . . 0.0 109.295 -179.935 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.441 ' CG ' ' HB3' ' A' ' 11' ' ' LEU . 0.6 OUTLIER -62.52 113.76 3.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 109.298 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -53.41 89.24 0.01 OUTLIER Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.469 1.105 . . . . 0.0 110.997 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' VAL . . . . . 0.435 ' N ' ' O ' ' A' ' 38' ' ' LYS . 3.5 t -111.28 130.22 65.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.483 0.755 . . . . 0.0 109.307 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 78.5 p -152.1 145.68 24.94 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.569 1.168 . . . . 0.0 109.991 -179.955 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 -93.77 128.34 39.96 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.537 1.148 . . . . 0.0 110.239 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' ILE . . . . . . . . . . . . . 16.4 mt -97.91 125.04 51.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.546 1.154 . . . . 0.0 109.256 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . 0.515 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 13.2 t -113.29 120.9 64.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 109.373 179.9 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 14.7 mt-30 -134.6 121.86 21.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.429 1.081 . . . . 0.0 110.304 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' ASN . . . . . 0.41 ' HB3' ' NE2' ' A' ' 49' ' ' HIS . 5.4 t-20 -142.01 106.27 4.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 109.253 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 62.95 -104.74 0.85 Allowed Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.472 1.108 . . . . 0.0 110.991 179.908 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 4.9 mmtp -110.9 -28.68 8.26 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.576 0.809 . . . . 0.0 109.342 179.936 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' HIS . . . . . 0.41 ' NE2' ' HB3' ' A' ' 46' ' ' ASN . 7.6 p80 -86.87 133.55 33.61 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.134 . . . . 0.0 109.616 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -127.51 156.07 42.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 1.152 . . . . 0.0 111.022 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . 0.515 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 0.2 OUTLIER -118.23 133.75 55.62 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.592 1.183 . . . . 0.0 109.288 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 48.4 t80 -115.62 156.17 26.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 0.0 111.064 179.939 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' THR . . . . . 0.422 ' CG2' HG11 ' A' ' 60' ' ' VAL . 18.9 m -137.07 143.01 42.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 110.354 -179.952 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 3.8 mp -108.01 125.44 64.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.553 1.158 . . . . 0.0 109.289 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 6.1 m -117.22 51.65 1.01 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.504 1.127 . . . . 0.0 110.417 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -85.41 104.61 15.37 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.449 1.093 . . . . 0.0 109.24 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 64.49 -101.42 0.51 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.497 1.123 . . . . 0.0 110.961 179.932 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -138.78 76.25 1.56 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 0.752 . . . . 0.0 110.014 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -173.56 115.82 0.24 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.133 . . . . 0.0 109.268 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . 0.422 HG11 ' CG2' ' A' ' 53' ' ' THR . 0.1 OUTLIER -109.17 147.48 13.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.585 1.178 . . . . 0.0 109.318 179.964 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 72.9 mt -128.67 132.01 68.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.328 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 62' ' ' GLN . . . . . 0.406 ' OE1' ' N ' ' A' ' 62' ' ' GLN . 8.4 pm0 -103.8 118.55 36.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 1.097 . . . . 0.0 110.31 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 81.8 m-20 -156.31 146.13 21.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.12 . . . . 0.0 109.252 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 64' ' ' GLU . . . . . 0.461 ' CB ' ' HG3' ' A' ' 51' ' ' LYS . 3.7 pt-20 -128.69 136.22 50.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.447 1.092 . . . . 0.0 110.303 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 24.1 p90 -127.52 163.53 23.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 0.0 110.976 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 7.9 m -118.66 139.43 51.53 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.42 1.075 . . . . 0.0 110.416 179.941 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 67' ' ' VAL . . . . . 0.423 ' CG2' ' N ' ' A' ' 68' ' ' GLY . 7.4 p -75.62 171.21 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 109.322 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 68' ' ' GLY . . . . . 0.423 ' N ' ' CG2' ' A' ' 67' ' ' VAL . . . 87.9 -39.25 3.12 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.488 1.117 . . . . 0.0 110.988 179.953 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -122.47 168.98 11.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 0.758 . . . . 0.0 110.273 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . 0.426 ' CG ' ' HB3' ' A' ' 82' ' ' LYS . 12.8 tt0 -90.3 138.08 31.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 110.337 179.932 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 71' ' ' CYS . . . . . . . . . . . . . 51.2 m -122.55 166.16 15.26 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.095 . . . . 0.0 108.285 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 2.4 pt-20 -110.55 130.99 55.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.093 . . . . 0.0 110.332 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 74.1 mt -139.98 135.9 33.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.408 1.067 . . . . 0.0 109.329 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 30.8 tt0 -81.45 112.31 18.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 110.266 -179.913 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 75' ' ' THR . . . . . . . . . . . . . 10.0 p -86.25 177.16 7.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 110.373 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -88.2 18.0 4.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 110.994 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 45.9 m -85.48 -17.63 35.9 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 110.346 -179.946 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 120.75 -35.02 3.85 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.467 1.105 . . . . 0.0 111.002 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 7.5 pt-20 -113.73 -177.19 3.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 0.743 . . . . 0.0 110.351 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 4.2 pttt -108.88 136.84 47.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.433 1.083 . . . . 0.0 109.316 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 33.8 m -120.83 153.79 24.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . 0.426 ' HB3' ' CG ' ' A' ' 70' ' ' GLU . 0.3 OUTLIER -99.54 111.83 24.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.364 179.963 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 2.0 p -100.37 137.75 38.37 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.468 1.105 . . . . 0.0 110.435 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 4.5 p -124.07 131.97 72.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.139 . . . . 0.0 109.255 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 85' ' ' VAL . . . . . . . . . . . . . 42.3 t -105.9 128.91 59.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.536 1.148 . . . . 0.0 109.306 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -114.51 159.42 20.38 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.477 1.11 . . . . 0.0 110.287 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -114.45 131.22 56.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.275 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -133.42 160.15 38.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 110.32 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 53.44 -123.26 25.06 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.502 1.126 . . . . 0.0 110.997 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -145.74 18.74 1.47 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 0.778 . . . . 0.0 109.289 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 91' ' ' ASN . . . . . 0.41 ' ND2' HD23 ' A' ' 106' ' ' LEU . 1.1 t-20 178.86 38.15 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 49.8 tttt -144.31 131.2 20.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.115 . . . . 0.0 109.314 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 5.1 mp -115.34 146.23 41.74 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.127 . . . . 0.0 109.277 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 40.6 t -123.64 116.93 49.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.543 1.152 . . . . 0.0 109.254 179.955 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -133.9 147.15 51.08 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.469 1.106 . . . . 0.0 110.357 179.941 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 96' ' ' THR . . . . . 0.49 ' CG2' ' O ' ' A' ' 100' ' ' ILE . 1.8 m -138.41 155.81 48.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.447 1.092 . . . . 0.0 110.364 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 97' ' ' PHE . . . . . 0.709 ' CE2' ' CG2' ' A' ' 100' ' ' ILE . 7.1 p90 -143.8 121.2 11.65 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 110.965 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 98' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 64.23 -141.44 0.28 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.435 1.084 . . . . 0.0 109.307 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -91.94 18.82 7.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.312 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 100' ' ' ILE . . . . . 0.709 ' CG2' ' CE2' ' A' ' 97' ' ' PHE . 3.7 mp -100.7 135.53 36.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.108 . . . . 0.0 109.321 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 101' ' ' LYS . . . . . 0.418 ' CD ' HG21 ' A' ' 116' ' ' THR . 0.6 OUTLIER -95.08 122.06 37.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -120.66 143.35 48.75 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.51 1.131 . . . . 0.0 110.048 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 3.0 t -139.06 120.94 16.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 0.0 109.257 -179.954 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -108.08 138.88 43.58 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.412 1.07 . . . . 0.0 110.378 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -145.74 152.36 39.45 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.542 1.151 . . . . 0.0 110.348 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 106' ' ' LEU . . . . . 0.484 HD21 ' CZ ' ' A' ' 5' ' ' PHE . 13.2 tp -101.2 119.79 39.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 109.279 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 53.9 m-20 -137.52 100.6 4.26 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 109.298 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 58.83 -118.76 15.02 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.549 1.156 . . . . 0.0 110.988 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -115.2 11.39 16.26 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 0.745 . . . . 0.0 109.327 179.922 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 110' ' ' ILE . . . . . . . . . . . . . 4.5 mp -118.85 140.16 43.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 109.304 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 111' ' ' ILE . . . . . 0.422 HD11 ' N ' ' A' ' 111' ' ' ILE . 0.0 OUTLIER -121.98 119.54 58.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.47 1.106 . . . . 0.0 109.284 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 8.1 m -106.11 130.29 54.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.145 . . . . 0.0 110.361 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 113' ' ' ASN . . . . . 0.427 ' OD1' ' CG ' ' A' ' 124' ' ' ARG . 9.5 p-10 -108.64 145.03 35.6 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.441 1.088 . . . . 0.0 109.305 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -117.58 128.24 54.75 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 0.0 110.32 -179.914 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 115' ' ' MET . . . . . 0.562 ' HE3' ' CE2' ' A' ' 20' ' ' PHE . 9.0 ptm -146.82 132.09 18.47 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.462 1.102 . . . . 0.0 110.963 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 116' ' ' THR . . . . . 0.418 HG21 ' CD ' ' A' ' 101' ' ' LYS . 1.1 t -113.3 122.62 47.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 110.396 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 117' ' ' LEU . . . . . . . . . . . . . 2.6 tp -134.08 107.62 7.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.147 . . . . 0.0 109.327 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 118' ' ' GLY . . . . . 0.485 ' O ' ' CB ' ' A' ' 119' ' ' ASP . . . 88.27 -39.34 3.12 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.474 1.109 . . . . 0.0 110.948 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 119' ' ' ASP . . . . . 0.485 ' CB ' ' O ' ' A' ' 118' ' ' GLY . 0.8 OUTLIER 157.37 -26.12 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.482 0.754 . . . . 0.0 109.273 179.994 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 120' ' ' ILE . . . . . . . . . . . . . 7.5 mt -86.2 125.48 40.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.426 1.078 . . . . 0.0 109.304 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 4.1 p -92.85 128.16 44.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.297 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 122' ' ' PHE . . . . . 0.497 ' CD1' ' C ' ' A' ' 122' ' ' PHE . 1.3 t80 -102.13 132.96 47.71 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.574 1.171 . . . . 0.0 110.989 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -135.47 138.85 43.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.572 1.17 . . . . 0.0 109.256 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . 0.427 ' CG ' ' OD1' ' A' ' 113' ' ' ASN . 0.0 OUTLIER -128.74 137.72 51.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.148 . . . . 0.0 110.245 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 19.5 mt -98.99 118.87 46.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.543 1.152 . . . . 0.0 109.328 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 126' ' ' SER . . . . . 0.567 ' HB3' ' CE1' ' A' ' 9' ' ' TYR . 44.3 m -127.68 121.78 31.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 110.01 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -110.62 155.15 22.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 109.26 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 6.7 ttt85 -67.61 133.92 50.25 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.423 1.077 . . . . 0.0 110.314 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 129' ' ' ILE . . . . . 0.445 ' CD1' ' N ' ' A' ' 129' ' ' ILE . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.577 1.173 . . . . 0.0 109.316 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.038 0 N-CA-C 111.005 -0.838 . . . . 0.0 111.005 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 6.4 t -159.1 99.07 1.49 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 0.773 . . . . 0.0 110.007 -179.933 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 1.6 mtp -76.3 99.82 4.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 0.0 111.032 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 1.4 m 56.42 106.58 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 110.051 -179.936 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -167.36 87.06 0.26 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 110.998 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 43.5 65.64 0.95 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.504 1.127 . . . . 0.0 110.032 -179.948 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.414 ' O ' ' CD1' ' A' ' 43' ' ' ILE . . . -136.98 139.49 10.63 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.46 1.1 . . . . 0.0 110.997 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 16.9 mttt -118.44 130.83 56.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.482 0.754 . . . . 0.0 109.247 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' TYR . . . . . . . . . . . . . 46.2 m-85 -109.17 138.5 45.43 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.518 1.136 . . . . 0.0 111.013 179.937 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 35.1 tt0 -107.29 130.79 54.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 110.322 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.9 mm? -43.29 101.61 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.537 1.148 . . . . 0.0 109.317 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 7.9 tm0? -70.27 -72.45 0.2 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.47 1.106 . . . . 0.0 110.323 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -143.43 167.53 21.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.135 . . . . 0.0 110.043 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.6 pt20 -144.21 153.93 42.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 0.0 110.281 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -137.83 116.88 12.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 110.321 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 73.1 m-20 41.51 69.76 0.32 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.551 1.157 . . . . 0.0 109.329 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -72.23 -43.04 65.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.123 . . . . 0.0 111.013 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . 0.43 ' O ' ' N ' ' A' ' 21' ' ' MET . 5.0 pt-20 -56.8 -22.66 37.92 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.536 1.148 . . . . 0.0 110.267 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -45.94 -45.52 15.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.552 1.157 . . . . 0.0 109.247 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 9.4 t80 -64.33 -31.43 72.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 110.929 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' MET . . . . . 0.442 ' HG2' ' CD1' ' A' ' 26' ' ' LEU . 2.8 mtt -75.81 -44.56 40.57 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.499 1.124 . . . . 0.0 110.971 -179.924 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 21.8 mmtt -64.26 -24.79 67.79 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.572 1.17 . . . . 0.0 109.308 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -62.73 -53.27 56.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 109.28 -179.934 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.459 HD11 ' CD1' ' A' ' 26' ' ' LEU . 4.8 pt -80.98 -24.35 10.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 109.268 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 91.03 58.76 1.45 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.533 1.146 . . . . 0.0 111.06 -179.919 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . 0.459 ' CD1' HD11 ' A' ' 24' ' ' ILE . 9.7 mt -85.37 156.15 59.67 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.5 0.765 . . . . 0.0 109.228 -179.893 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 168.73 24.18 Favored 'Trans proline' 0 C--N 1.359 1.115 0 O-C-N 124.532 1.806 . . . . 0.0 111.034 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 18.0 pt-20 -69.78 -31.98 70.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 110.315 -179.931 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -61.51 -48.06 82.76 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 0.0 110.311 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 53.5 mt -72.0 -36.46 69.73 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 109.306 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 9.6 mt -67.39 -42.22 87.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 109.266 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 5.3 mm-40 -71.2 -27.01 63.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 110.272 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . 0.401 ' O ' ' N ' ' A' ' 36' ' ' ASP . 0.1 OUTLIER -74.29 -55.38 6.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.421 1.076 . . . . 0.0 109.327 -179.966 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -49.77 -44.33 39.19 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.483 1.114 . . . . 0.0 111.026 179.939 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 4.5 tttt -67.4 -21.8 65.57 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.498 0.763 . . . . 0.0 109.299 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' ASP . . . . . 0.401 ' N ' ' O ' ' A' ' 33' ' ' LYS . 0.4 OUTLIER -83.88 -7.98 59.3 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.603 1.19 . . . . 0.0 109.357 179.949 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 45.7 mt -101.93 124.67 55.93 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.413 0 O-C-N 124.414 1.071 . . . . 0.0 109.278 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 12.4 pttt -174.89 101.83 0.09 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 109.313 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -137.91 -118.78 1.71 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.473 1.108 . . . . 0.0 110.948 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' VAL . . . . . . . . . . . . . 57.9 t -137.4 131.89 45.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.554 0.797 . . . . 0.0 109.313 -179.924 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 7.4 t -84.61 149.66 25.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 109.957 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 24.7 tt0 -102.27 143.69 31.74 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.423 1.077 . . . . 0.0 110.291 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' ILE . . . . . 0.414 ' CD1' ' O ' ' A' ' 7' ' ' GLY . 78.0 mt -114.91 127.39 72.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 109.322 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . 0.477 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 23.6 t -112.13 125.73 69.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 109.333 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -130.62 142.28 50.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.526 1.141 . . . . 0.0 110.326 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' ASN . . . . . 0.487 ' HB3' ' CE1' ' A' ' 49' ' ' HIS . 4.5 m-80 -160.48 76.95 0.61 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.535 1.147 . . . . 0.0 109.297 179.944 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 83.45 -106.61 2.83 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.542 1.151 . . . . 0.0 111.001 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 24.5 mmtt -108.83 -20.69 12.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.588 0.816 . . . . 0.0 109.295 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' HIS . . . . . 0.487 ' CE1' ' HB3' ' A' ' 46' ' ' ASN . 26.7 p80 -96.41 130.55 43.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.575 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 5.4 m-85 -119.12 155.72 31.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.365 1.041 . . . . 0.0 111.05 179.948 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . 0.477 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 0.0 OUTLIER -114.94 155.79 26.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 109.351 179.963 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 64.4 m-85 -122.9 145.09 48.77 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 111.02 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 97.5 m -136.9 141.67 42.73 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.136 . . . . 0.0 110.4 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 4.6 tp -108.04 117.09 52.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.143 . . . . 0.0 109.302 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 58.4 m -90.71 51.96 2.09 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.454 1.096 . . . . 0.0 110.396 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -89.17 140.77 29.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.325 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . -52.03 -31.08 32.1 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.536 1.147 . . . . 0.0 110.986 -179.908 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 17.5 p -58.59 -74.08 0.07 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.531 0.783 . . . . 0.0 110.064 179.942 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.88 -161.98 1.17 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -129.02 153.41 38.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.153 . . . . 0.0 109.283 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 69.6 mt -130.16 135.48 60.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.42 0 O-C-N 124.483 1.114 . . . . 0.0 109.242 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 26.0 mt-30 -108.84 122.52 47.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.402 1.064 . . . . 0.0 110.29 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 88.9 m-20 -144.23 142.61 30.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.556 1.16 . . . . 0.0 109.302 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 64' ' ' GLU . . . . . . . . . . . . . 22.2 pt-20 -123.96 148.98 46.49 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.579 1.174 . . . . 0.0 110.238 -179.904 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 65' ' ' PHE . . . . . 0.563 ' CE1' ' HB2' ' A' ' 71' ' ' CYS . 1.3 t80 -147.74 153.08 38.8 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.494 1.121 . . . . 0.0 111.018 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 86.8 m -121.37 144.51 48.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 110.383 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 67' ' ' VAL . . . . . 0.471 ' O ' ' N ' ' A' ' 69' ' ' GLU . 0.9 OUTLIER -61.23 159.93 2.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.423 1.077 . . . . 0.0 109.305 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 68' ' ' GLY . . . . . 0.422 ' N ' ' CG2' ' A' ' 67' ' ' VAL . . . 37.85 29.12 0.05 OUTLIER Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.515 1.135 . . . . 0.0 111.045 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . 0.471 ' N ' ' O ' ' A' ' 67' ' ' VAL . 3.5 mm-40 -125.43 168.9 12.95 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.426 0.721 . . . . 0.0 110.268 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . 0.422 ' CB ' HG23 ' A' ' 84' ' ' VAL . 12.8 pt-20 -127.34 125.94 41.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 110.295 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 71' ' ' CYS . . . . . 0.563 ' HB2' ' CE1' ' A' ' 65' ' ' PHE . 73.6 m -133.31 159.03 41.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 108.316 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 3.5 pt-20 -120.19 122.77 41.68 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.143 . . . . 0.0 110.276 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 19.3 mt -118.47 144.88 45.69 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.444 1.09 . . . . 0.0 109.345 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -76.23 114.67 15.17 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.536 1.148 . . . . 0.0 110.281 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 75' ' ' THR . . . . . 0.416 ' CG2' ' CG2' ' A' ' 81' ' ' VAL . 32.4 p -53.87 -176.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.461 1.1 . . . . 0.0 110.397 179.945 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -85.54 -9.45 57.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.564 1.165 . . . . 0.0 111.02 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 77.7 p -98.57 13.92 30.24 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 110.441 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 68.57 49.92 40.73 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.476 1.11 . . . . 0.0 111.009 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 4.2 mm-40 -135.85 147.9 48.43 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.553 0.796 . . . . 0.0 110.297 -179.93 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 39.3 pttt -97.26 121.18 38.87 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.614 1.196 . . . . 0.0 109.331 179.926 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . 0.416 ' CG2' ' CG2' ' A' ' 75' ' ' THR . 2.4 m -121.13 152.41 24.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.448 1.092 . . . . 0.0 109.326 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -100.39 114.56 28.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.437 1.086 . . . . 0.0 109.243 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 83' ' ' THR . . . . . 0.555 HG23 ' CE2' ' A' ' 97' ' ' PHE . 2.5 m -105.55 151.25 24.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.154 . . . . 0.0 110.447 179.939 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 84' ' ' VAL . . . . . 0.422 HG23 ' CB ' ' A' ' 70' ' ' GLU . 27.6 t -141.38 132.01 26.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.526 1.142 . . . . 0.0 109.315 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 85' ' ' VAL . . . . . 0.53 HG21 ' CD2' ' A' ' 65' ' ' PHE . 25.1 t -111.38 120.84 62.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 109.261 -179.941 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -117.35 152.28 35.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.476 1.11 . . . . 0.0 110.343 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . 0.539 ' CD1' ' C ' ' A' ' 87' ' ' LEU . 0.0 OUTLIER -99.87 153.62 19.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.528 1.142 . . . . 0.0 109.353 179.977 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . 0.436 ' O ' ' N ' ' A' ' 90' ' ' ASP . 0.2 OUTLIER -148.17 154.85 40.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 110.256 -179.92 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 53.49 -88.6 0.01 OUTLIER Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.458 1.099 . . . . 0.0 110.995 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 90' ' ' ASP . . . . . 0.436 ' N ' ' O ' ' A' ' 88' ' ' GLU . 14.4 t70 -165.25 -43.17 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.532 0.784 . . . . 0.0 109.311 179.953 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -119.75 31.43 6.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.25 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 13.9 tttp -123.84 139.14 54.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 109.354 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -124.64 135.7 53.31 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.517 1.136 . . . . 0.0 109.29 -179.946 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 15.6 t -120.59 116.71 50.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.123 . . . . 0.0 109.333 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -134.59 147.37 50.21 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.482 1.114 . . . . 0.0 110.415 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 96' ' ' THR . . . . . . . . . . . . . 1.3 m -125.27 156.69 38.18 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 110.47 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 97' ' ' PHE . . . . . 0.555 ' CE2' HG23 ' A' ' 83' ' ' THR . 0.2 OUTLIER -143.09 112.56 6.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.137 . . . . 0.0 110.961 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 98' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER 58.81 -138.38 0.79 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.319 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 -87.78 14.34 8.84 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.483 1.114 . . . . 0.0 109.266 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 100' ' ' ILE . . . . . . . . . . . . . 3.1 mt -100.72 135.33 37.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 109.308 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 101' ' ' LYS . . . . . 0.462 ' HG2' ' CG2' ' A' ' 116' ' ' THR . 0.0 OUTLIER -108.57 119.35 39.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.594 1.184 . . . . 0.0 109.279 179.984 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 31.4 p -120.51 156.25 31.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 110.015 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 47.9 t -133.41 121.44 41.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.443 1.089 . . . . 0.0 109.356 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -105.23 139.0 40.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 110.41 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 22.2 tt0 -145.38 139.45 26.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 110.313 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 106' ' ' LEU . . . . . 0.454 ' CD2' HD13 ' A' ' 111' ' ' ILE . 0.9 OUTLIER -101.58 119.2 38.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.263 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 3.7 m-20 -140.31 112.58 7.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.54 1.15 . . . . 0.0 109.333 179.949 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 45.16 -123.39 5.78 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.562 1.163 . . . . 0.0 111.047 -179.951 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . 0.464 ' HB3' ' CB ' ' A' ' 128' ' ' ARG . 5.0 m-20 -104.76 14.6 29.39 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 0.771 . . . . 0.0 109.302 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 110' ' ' ILE . . . . . 0.414 HG21 ' N ' ' A' ' 111' ' ' ILE . 3.7 mp -112.7 151.94 14.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.561 1.163 . . . . 0.0 109.284 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 111' ' ' ILE . . . . . 0.454 HD13 ' CD2' ' A' ' 106' ' ' LEU . 10.4 mm -128.73 126.12 64.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 109.366 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 72.2 m -103.99 113.0 26.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.452 1.095 . . . . 0.0 110.417 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 9.5 t30 -129.73 134.55 47.69 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 109.277 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -117.46 153.6 32.84 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.469 1.106 . . . . 0.0 110.437 179.94 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -145.51 129.98 17.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.16 . . . . 0.0 110.998 -179.914 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 116' ' ' THR . . . . . 0.462 ' CG2' ' HG2' ' A' ' 101' ' ' LYS . 1.3 t -136.15 124.88 23.85 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 0.0 110.391 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 117' ' ' LEU . . . . . 0.424 ' O ' ' N ' ' A' ' 119' ' ' ASP . 0.2 OUTLIER -129.71 114.26 15.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.473 1.108 . . . . 0.0 109.358 179.962 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 56.99 -86.74 0.01 OUTLIER Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 119' ' ' ASP . . . . . 0.424 ' N ' ' O ' ' A' ' 117' ' ' LEU . 48.5 t0 -136.47 28.72 3.01 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.499 0.764 . . . . 0.0 109.261 179.952 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 120' ' ' ILE . . . . . . . . . . . . . 7.8 mm -126.72 119.77 54.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.47 1.106 . . . . 0.0 109.311 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 9.6 p -117.88 132.09 68.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 109.333 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 122' ' ' PHE . . . . . 0.423 ' CE1' ' O ' ' A' ' 123' ' ' LYS . 13.0 t80 -125.58 154.59 42.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.607 1.192 . . . . 0.0 110.999 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 123' ' ' LYS . . . . . 0.423 ' O ' ' CE1' ' A' ' 122' ' ' PHE . 4.5 mtmt -131.67 155.53 47.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 109.281 -179.95 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 17.2 ttt180 -147.94 144.5 28.07 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.548 1.155 . . . . 0.0 110.311 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 3.0 mp -133.65 132.51 57.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 -179.946 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 3.1 m -128.39 163.24 25.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 110.022 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 7.0 tttt -146.95 136.5 22.91 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.554 1.159 . . . . 0.0 109.315 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 128' ' ' ARG . . . . . 0.464 ' CB ' ' HB3' ' A' ' 109' ' ' ASP . 0.1 OUTLIER -72.96 131.86 42.71 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.534 1.146 . . . . 0.0 110.216 -179.923 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 129' ' ' ILE . . . . . . . . . . . . . 43.7 mm . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 109.284 179.999 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -173.64 171.21 3.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 0.769 . . . . 0.0 109.948 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -62.79 179.92 0.32 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.563 1.164 . . . . 0.0 111.025 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' SER . . . . . 0.444 ' OG ' ' NE2' ' A' ' 45' ' ' GLN . 19.7 m 53.76 174.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 109.981 179.915 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER 61.13 87.26 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 111.068 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 86.3 p -51.75 164.01 0.27 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.483 1.114 . . . . 0.0 109.978 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -154.05 165.12 31.61 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.475 1.11 . . . . 0.0 111.017 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -125.86 131.78 52.32 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.534 0.785 . . . . 0.0 109.341 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' TYR . . . . . . . . . . . . . 39.3 m-85 -134.12 143.83 48.19 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.51 1.131 . . . . 0.0 111.033 179.935 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -122.13 136.12 54.87 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.504 1.128 . . . . 0.0 110.269 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.484 ' C ' ' CD2' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -41.35 134.23 2.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 9.0 tp60 -116.42 -85.37 0.63 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.467 1.104 . . . . 0.0 110.321 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.6 m -103.18 155.16 18.62 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 0.0 110.029 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 19.5 mt-30 -145.0 150.75 37.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.405 1.066 . . . . 0.0 110.27 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -132.24 118.49 19.57 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.503 1.127 . . . . 0.0 110.264 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 17.6 m-80 43.53 53.49 5.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.319 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 67.9 t80 -74.4 -40.25 62.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 110.992 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 5.9 pt-20 -71.02 -25.77 62.81 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 110.295 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -65.53 -34.14 77.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.384 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 5.1 t80 -64.92 -26.15 68.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 110.991 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -82.39 -32.18 29.3 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.518 1.136 . . . . 0.0 110.971 -179.92 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -69.97 -27.21 64.54 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.402 1.064 . . . . 0.0 109.306 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.53 -33.64 76.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 109.301 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 36.8 pt -90.87 -22.88 6.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 98.7 51.98 1.34 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.429 1.08 . . . . 0.0 110.99 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -97.94 140.17 21.75 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.528 0.781 . . . . 0.0 109.278 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.04 172.14 16.95 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.505 1.792 . . . . 0.0 110.977 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 5.1 pt-20 -77.18 -32.22 55.94 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.494 1.122 . . . . 0.0 110.333 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 62.4 mm-40 -61.11 -47.51 85.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.152 . . . . 0.0 110.294 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 17.3 mt -71.8 -36.11 70.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.304 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 7.0 mt -67.47 -43.83 87.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 109.297 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 1.8 tt0 -74.09 -32.83 63.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 110.257 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.4 tttt -66.16 -40.84 90.84 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 1.157 . . . . 0.0 109.281 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -74.99 -46.19 17.58 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.539 1.15 . . . . 0.0 110.941 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -55.97 -27.03 50.82 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.48 0.753 . . . . 0.0 109.249 -179.922 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 6.8 t70 -75.92 -7.55 54.82 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.495 1.122 . . . . 0.0 109.247 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 30.4 mt -116.71 113.56 43.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.534 1.146 . . . . 0.0 109.275 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.467 ' CB ' HD11 ' A' ' 11' ' ' LEU . 14.8 mttp -61.16 137.97 58.22 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 109.286 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -88.15 119.74 5.42 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.381 1.051 . . . . 0.0 111.065 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' VAL . . . . . . . . . . . . . 44.3 t -118.26 149.64 20.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.489 0.758 . . . . 0.0 109.275 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -135.91 136.24 40.32 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 110.024 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -110.43 154.71 23.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.142 . . . . 0.0 110.277 -179.917 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' ILE . . . . . . . . . . . . . 17.1 mt -117.47 121.51 67.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.32 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . 0.496 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 57.6 t -122.35 135.74 61.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.26 -179.94 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' GLN . . . . . 0.496 ' HB2' ' CE2' ' A' ' 50' ' ' PHE . 0.3 OUTLIER -129.97 145.26 51.63 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.444 1.09 . . . . 0.0 110.318 179.972 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' ASN . . . . . 0.45 ' N ' ' O ' ' A' ' 49' ' ' HIS . 14.4 m-20 -157.03 63.07 0.5 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 109.275 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' GLY . . . . . 0.412 ' O ' ' CB ' ' A' ' 48' ' ' LYS . . . 56.29 83.1 0.05 OUTLIER Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.56 1.163 . . . . 0.0 111.001 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . 0.412 ' CB ' ' O ' ' A' ' 47' ' ' GLY . 0.0 OUTLIER 81.17 -53.57 0.3 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 0.751 . . . . 0.0 109.311 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' HIS . . . . . 0.477 ' CD2' ' C ' ' A' ' 49' ' ' HIS . 0.0 OUTLIER -72.51 129.75 39.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.152 . . . . 0.0 109.561 179.981 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' PHE . . . . . 0.496 ' CE2' ' HB2' ' A' ' 45' ' ' GLN . 6.0 m-85 -128.09 134.41 49.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 111.004 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . 0.496 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 0.6 OUTLIER -96.73 152.43 18.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.466 1.104 . . . . 0.0 109.205 -179.935 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -144.38 149.88 36.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.511 1.132 . . . . 0.0 111.013 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 17.2 m -118.03 142.53 47.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 110.441 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 18.1 mt -116.04 132.48 65.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.14 . . . . 0.0 109.322 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 24.3 m -124.37 83.71 2.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 110.461 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -125.57 89.5 3.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.341 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 96.44 47.33 2.38 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.521 1.138 . . . . 0.0 110.966 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 6.2 t 45.6 57.47 4.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 0.788 . . . . 0.0 109.968 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 2.7 ptmt -152.77 129.82 11.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.537 1.148 . . . . 0.0 109.271 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -106.8 154.68 7.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.477 1.111 . . . . 0.0 109.34 179.943 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 64.0 mt -138.86 139.01 41.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.3 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 2.1 pt20 -101.32 118.27 36.64 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.502 1.126 . . . . 0.0 110.324 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 1.9 t-20 -156.33 143.94 19.32 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.507 1.129 . . . . 0.0 109.356 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 64' ' ' GLU . . . . . 0.465 ' HB2' ' CD2' ' A' ' 49' ' ' HIS . 5.4 pm0 -119.93 150.79 39.92 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.555 1.159 . . . . 0.0 110.319 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 46.6 p90 -141.99 138.56 31.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.422 1.076 . . . . 0.0 110.976 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 20.9 m -107.47 155.69 19.78 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.426 1.079 . . . . 0.0 110.417 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 67' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -91.85 151.7 3.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.515 1.134 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 88.95 -29.23 6.03 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.475 1.11 . . . . 0.0 111.006 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . 0.417 ' HG3' ' N ' ' A' ' 70' ' ' GLU . 10.3 tt0 -122.14 144.83 48.7 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.524 0.779 . . . . 0.0 110.367 179.902 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 70' ' ' GLU . . . . . 0.417 ' N ' ' HG3' ' A' ' 69' ' ' GLU . 1.4 mt-10 -71.66 126.33 29.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.419 1.074 . . . . 0.0 110.272 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 71' ' ' CYS . . . . . . . . . . . . . 18.0 p -93.64 164.66 13.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.547 1.155 . . . . 0.0 108.23 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 19.1 pt-20 -117.75 120.99 39.65 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.112 . . . . 0.0 110.333 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 73' ' ' LEU . . . . . 0.466 HD21 ' CG2' ' A' ' 83' ' ' THR . 3.1 pp -142.49 143.57 32.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.574 1.171 . . . . 0.0 109.293 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 31.6 mt-10 -90.68 114.49 26.8 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.544 1.152 . . . . 0.0 110.276 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 75' ' ' THR . . . . . . . . . . . . . 50.6 p -54.29 -176.77 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.568 1.167 . . . . 0.0 110.423 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -86.95 -2.89 58.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 110.986 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 7.3 m -97.78 5.16 49.52 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 110.437 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 76.09 51.56 6.81 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.485 1.116 . . . . 0.0 111.023 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -145.75 141.78 28.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.546 0.792 . . . . 0.0 110.24 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.37 116.15 29.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 109.298 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 17.1 m -120.95 146.51 25.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 109.276 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.61 110.84 23.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 83' ' ' THR . . . . . 0.683 ' CG2' ' CZ ' ' A' ' 97' ' ' PHE . 0.0 OUTLIER -105.9 154.91 19.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 0.0 110.427 179.958 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 0.7 OUTLIER -118.29 141.6 36.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 0.0 109.3 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 85' ' ' VAL . . . . . . . . . . . . . 40.4 t -120.56 121.65 65.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.454 1.096 . . . . 0.0 109.33 179.935 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 4.8 tt0 -120.15 155.11 33.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 110.307 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . 0.405 ' H ' ' CD1' ' A' ' 87' ' ' LEU . 0.0 OUTLIER -100.9 152.68 20.26 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.486 1.116 . . . . 0.0 109.318 -179.978 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . 0.424 ' O ' ' N ' ' A' ' 90' ' ' ASP . 1.1 tp10 -146.75 147.37 30.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.55 1.156 . . . . 0.0 110.312 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 58.88 -84.58 0.01 OUTLIER Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.585 1.178 . . . . 0.0 110.999 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 90' ' ' ASP . . . . . 0.424 ' N ' ' O ' ' A' ' 88' ' ' GLU . 1.0 OUTLIER -169.54 -41.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 0.77 . . . . 0.0 109.284 -179.969 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 16.5 p30 -122.11 41.15 3.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.566 1.166 . . . . 0.0 109.342 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 80.0 tttt -136.69 130.19 31.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 109.342 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 1.2 mt -114.59 133.99 55.39 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.509 1.131 . . . . 0.0 109.288 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 14.3 t -118.64 116.92 52.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.3 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -134.41 147.42 50.46 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.548 1.155 . . . . 0.0 110.379 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 96' ' ' THR . . . . . . . . . . . . . 2.3 m -126.41 160.25 31.01 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.564 1.165 . . . . 0.0 110.386 -179.952 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 97' ' ' PHE . . . . . 0.683 ' CZ ' ' CG2' ' A' ' 83' ' ' THR . 3.1 m-85 -142.17 122.39 13.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.108 . . . . 0.0 111.06 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 98' ' ' LYS . . . . . 0.441 ' HG3' ' N ' ' A' ' 99' ' ' ASN . 9.1 ptpp? 43.58 -131.81 0.68 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 109.299 -179.952 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 99' ' ' ASN . . . . . 0.441 ' N ' ' HG3' ' A' ' 98' ' ' LYS . 1.8 m-20 -90.42 17.8 6.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.288 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 100' ' ' ILE . . . . . . . . . . . . . 35.7 mt -102.52 133.44 46.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.332 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -101.65 119.0 38.09 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.485 1.115 . . . . 0.0 109.316 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 4.4 t -120.69 154.41 35.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 110.067 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 21.0 t -141.9 121.11 10.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.552 1.157 . . . . 0.0 109.332 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -107.12 139.11 42.07 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.456 1.097 . . . . 0.0 110.384 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 8.5 tt0 -144.0 135.97 26.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.425 1.078 . . . . 0.0 110.295 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -110.5 123.55 50.13 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.286 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 30.6 t30 -134.5 119.38 18.41 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.46 1.1 . . . . 0.0 109.3 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 46.52 -101.45 0.03 OUTLIER Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.52 1.137 . . . . 0.0 110.96 -179.943 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -127.52 28.7 5.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 0.766 . . . . 0.0 109.293 -179.944 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 110' ' ' ILE . . . . . 0.408 HG23 ' N ' ' A' ' 111' ' ' ILE . 51.1 mt -127.48 148.08 32.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 111' ' ' ILE . . . . . 0.408 ' N ' HG23 ' A' ' 110' ' ' ILE . 31.5 mt -130.42 131.1 65.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.269 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 3.4 m -124.21 119.1 28.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.105 . . . . 0.0 110.425 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 11.3 p-10 -129.74 136.08 49.22 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -100.83 153.67 19.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 110.366 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -145.91 124.08 12.19 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.502 1.127 . . . . 0.0 110.988 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 116' ' ' THR . . . . . 0.421 ' O ' ' CG2' ' A' ' 116' ' ' THR . 6.3 t -119.16 115.12 23.57 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.528 1.142 . . . . 0.0 110.382 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 117' ' ' LEU . . . . . . . . . . . . . 36.5 tp -144.55 110.92 5.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.276 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 97.79 -59.28 1.05 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.482 1.114 . . . . 0.0 110.949 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 119' ' ' ASP . . . . . . . . . . . . . 3.6 t0 174.67 -35.36 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.457 0.74 . . . . 0.0 109.335 -179.914 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 120' ' ' ILE . . . . . . . . . . . . . 11.7 mt -84.96 121.06 36.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.427 1.08 . . . . 0.0 109.27 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 6.3 p -94.29 129.17 44.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.455 1.097 . . . . 0.0 109.294 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 122' ' ' PHE . . . . . . . . . . . . . 7.8 t80 -105.76 144.21 32.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 110.946 -179.954 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -120.71 149.58 42.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.57 1.169 . . . . 0.0 109.337 179.93 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 1.4 tmm_? -136.31 130.58 33.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 110.298 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 29.7 mt -129.74 137.1 57.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.506 1.129 . . . . 0.0 109.276 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 73.5 p -141.92 156.5 45.49 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.561 1.163 . . . . 0.0 109.942 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -131.73 153.55 49.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 1.101 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 26.4 ttt85 -66.49 132.52 48.44 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.44 1.087 . . . . 0.0 110.206 -179.935 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 129' ' ' ILE . . . . . . . . . . . . . 47.0 mm . . . . . 0 C--N 1.326 -0.433 0 O-C-N 124.465 1.103 . . . . 0.0 109.301 -179.999 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 18.8 t . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.987 -0.375 . . . . 0.0 109.987 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -142.38 -166.66 11.07 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.556 1.16 . . . . 0.0 111.032 179.95 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -134.65 141.33 46.55 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.505 0.768 . . . . 0.0 109.376 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 9' ' ' TYR . . . . . 0.561 ' O ' HG13 ' A' ' 40' ' ' VAL . 11.1 m-85 -139.57 138.67 36.43 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.494 1.121 . . . . 0.0 111.003 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 10' ' ' GLN . . . . . 0.423 ' HA ' HG22 ' A' ' 40' ' ' VAL . 11.5 tt0 -109.65 135.99 49.72 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.563 1.165 . . . . 0.0 110.322 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.746 HD22 ' C ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -48.99 143.16 5.81 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.465 1.103 . . . . 0.0 109.279 -179.957 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -124.23 -74.99 0.6 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 0.0 110.283 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 15.4 m -124.81 150.82 45.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.437 1.086 . . . . 0.0 110.01 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -145.01 153.92 41.99 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.58 1.175 . . . . 0.0 110.357 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.3 mt-10 -117.66 124.6 48.95 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.518 1.136 . . . . 0.0 110.355 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 16' ' ' ASN . . . . . 0.514 ' HB3' ' HB3' ' A' ' 19' ' ' ALA . 5.6 m-80 42.84 74.83 0.1 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.529 1.143 . . . . 0.0 109.349 -179.925 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 17' ' ' PHE . . . . . 0.62 ' CD1' ' N ' ' A' ' 18' ' ' GLU . 41.6 p90 -77.44 -46.54 22.27 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 110.98 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.797 ' HB2' HG21 ' A' ' 31' ' ' ILE . 4.4 pt-20 -64.54 -23.77 67.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.456 1.098 . . . . 0.0 110.326 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 19' ' ' ALA . . . . . 0.514 ' HB3' ' HB3' ' A' ' 16' ' ' ASN . . . -59.4 -40.42 86.56 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.428 1.08 . . . . 0.0 109.299 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 20' ' ' PHE . . . . . 0.487 ' CD1' ' CE1' ' A' ' 122' ' ' PHE . 14.9 t80 -64.91 -26.17 68.2 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.14 . . . . 0.0 111.037 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 21' ' ' MET . . . . . 0.469 ' HG2' HD23 ' A' ' 26' ' ' LEU . 0.0 OUTLIER -81.69 -37.99 26.51 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.526 1.141 . . . . 0.0 111.017 179.968 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.07 -27.75 65.9 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.461 1.101 . . . . 0.0 109.369 179.926 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.5 -36.05 81.77 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.14 . . . . 0.0 109.27 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.405 HD11 HD22 ' A' ' 26' ' ' LEU . 46.0 pt -88.54 -23.81 6.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 109.306 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 99.11 52.22 1.27 Allowed Glycine 0 CA--C 1.531 1.089 0 O-C-N 124.545 1.153 . . . . 0.0 110.977 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.469 HD23 ' HG2' ' A' ' 21' ' ' MET . 1.1 tp -104.98 142.03 23.79 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.612 0.831 . . . . 0.0 109.261 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 27' ' ' PRO . . . . . 0.429 ' O ' HD12 ' A' ' 31' ' ' ILE . 18.3 Cg_endo -74.99 -180.0 5.53 Favored 'Trans proline' 0 C--N 1.361 1.225 0 O-C-N 124.426 1.75 . . . . 0.0 110.983 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 1.8 pt-20 -76.48 -23.16 53.78 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.421 1.076 . . . . 0.0 110.284 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 22.1 mt-10 -62.8 -48.18 80.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 110.278 179.935 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.451 HD12 ' HG ' ' A' ' 26' ' ' LEU . 14.9 mt -71.78 -37.59 70.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.275 -179.937 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.797 HG21 ' HB2' ' A' ' 18' ' ' GLU . 45.9 mt -67.27 -41.36 86.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 109.26 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 29.6 mt-30 -71.72 -26.85 62.65 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.476 1.11 . . . . 0.0 110.243 -179.904 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 12.0 mttt -75.68 -52.19 11.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.269 -179.939 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -59.53 -37.53 92.29 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.478 1.112 . . . . 0.0 111.003 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -65.63 -23.07 66.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 0.785 . . . . 0.0 109.278 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 9.2 t0 -87.32 -9.45 54.88 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.924 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 6.6 mm -112.57 134.39 55.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.135 . . . . 0.0 109.296 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 38' ' ' LYS . . . . . 0.517 ' HB2' HD12 ' A' ' 11' ' ' LEU . 1.2 pttt -74.65 134.83 41.98 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.526 1.141 . . . . 0.0 109.357 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -91.8 93.45 1.82 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.548 1.155 . . . . 0.0 111.025 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 40' ' ' VAL . . . . . 0.561 HG13 ' O ' ' A' ' 9' ' ' TYR . 94.2 t -111.16 128.94 67.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.489 0.758 . . . . 0.0 109.305 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 3.0 m -120.47 120.4 35.78 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 109.922 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 2.6 mt-10 -93.35 140.65 29.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 0.0 110.28 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 43' ' ' ILE . . . . . . . . . . . . . 25.8 mt -115.4 127.09 73.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 0.0 109.357 179.918 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 44' ' ' VAL . . . . . 0.516 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 24.6 t -116.17 136.22 53.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 0.0 109.318 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.551 ' HB2' ' CE2' ' A' ' 50' ' ' PHE . 1.9 pp0? -129.96 144.45 51.33 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.519 1.137 . . . . 0.0 110.274 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -154.82 87.24 1.14 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.552 1.157 . . . . 0.0 109.351 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 71.82 -65.74 1.14 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.469 1.105 . . . . 0.0 111.032 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 48' ' ' LYS . . . . . 0.587 ' O ' ' CD1' ' A' ' 50' ' ' PHE . 0.0 OUTLIER -142.22 -46.98 0.34 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.422 0.719 . . . . 0.0 109.326 179.99 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 49' ' ' HIS . . . . . . . . . . . . . 3.1 p80 -71.12 130.43 41.48 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.47 1.106 . . . . 0.0 109.62 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 50' ' ' PHE . . . . . 0.587 ' CD1' ' O ' ' A' ' 48' ' ' LYS . 94.8 m-85 -116.05 134.91 54.45 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.489 1.118 . . . . 0.0 111.006 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 51' ' ' LYS . . . . . 0.516 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 0.1 OUTLIER -92.83 137.2 32.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 0.0 109.285 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -114.33 158.49 21.39 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.439 1.087 . . . . 0.0 111.051 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 53' ' ' THR . . . . . 0.827 HG23 HG12 ' A' ' 60' ' ' VAL . 6.0 m -136.87 141.73 42.79 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 6.1 mt -123.62 116.28 47.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 30.9 m -104.18 69.12 0.92 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 110.448 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 56' ' ' ALA . . . . . 0.765 ' HB3' ' HD2' ' A' ' 59' ' ' LYS . . . -81.61 56.68 3.07 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 57' ' ' GLY . . . . . 0.421 ' O ' ' CB ' ' A' ' 58' ' ' SER . . . 92.9 63.52 1.1 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.539 1.149 . . . . 0.0 110.992 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 58' ' ' SER . . . . . 0.421 ' CB ' ' O ' ' A' ' 57' ' ' GLY . 0.1 OUTLIER 79.18 -61.36 0.34 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.463 0.743 . . . . 0.0 110.074 -179.926 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 59' ' ' LYS . . . . . 0.765 ' HD2' ' HB3' ' A' ' 56' ' ' ALA . 0.0 OUTLIER -40.39 139.57 0.75 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.3 179.926 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.827 HG12 HG23 ' A' ' 53' ' ' THR . 0.0 OUTLIER -123.65 152.71 29.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.453 1.096 . . . . 0.0 109.251 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 96.2 mt -124.51 132.26 71.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.299 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -103.03 118.74 37.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.435 1.084 . . . . 0.0 110.291 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -155.71 143.7 19.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 109.326 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 64' ' ' GLU . . . . . . . . . . . . . 8.0 pt-20 -115.15 138.39 50.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.152 . . . . 0.0 110.329 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 65' ' ' PHE . . . . . 0.743 ' CE1' HG23 ' A' ' 85' ' ' VAL . 17.9 t80 -129.99 146.93 51.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.972 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 3.0 m -118.58 138.45 52.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 110.385 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 67' ' ' VAL . . . . . 0.705 HG13 HG12 ' A' ' 85' ' ' VAL . 1.7 t -80.82 154.45 4.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.315 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 88.79 -23.12 18.26 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.572 1.17 . . . . 0.0 111.01 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 69' ' ' GLU . . . . . 0.419 ' HG3' ' N ' ' A' ' 70' ' ' GLU . 5.5 tt0 -124.25 140.92 52.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.464 0.743 . . . . 0.0 110.252 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 70' ' ' GLU . . . . . 0.419 ' N ' ' HG3' ' A' ' 69' ' ' GLU . 1.6 tt0 -83.17 130.38 35.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 110.243 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 71' ' ' CYS . . . . . 0.491 ' HB2' ' CE2' ' A' ' 65' ' ' PHE . 84.5 m -120.68 172.27 7.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.553 1.158 . . . . 0.0 108.276 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 72' ' ' GLU . . . . . 0.41 ' HA ' ' O ' ' A' ' 81' ' ' VAL . 9.8 pt-20 -122.55 121.96 37.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 110.354 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -119.12 135.81 54.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 109.286 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 27.9 tt0 -75.94 112.2 12.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 0.0 110.292 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 75' ' ' THR . . . . . 0.4 HG23 ' H ' ' A' ' 75' ' ' THR . 34.2 p -60.15 -168.6 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 0.0 110.413 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 15.2 ptp -89.87 -4.31 57.63 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.501 1.126 . . . . 0.0 111.008 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 98.2 m -98.11 10.8 39.61 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.492 1.12 . . . . 0.0 110.434 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 71.05 25.24 76.09 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.461 1.1 . . . . 0.0 110.986 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -109.88 151.97 26.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.426 0.721 . . . . 0.0 110.327 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 1.2 mtpt -109.16 116.16 31.39 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.454 1.096 . . . . 0.0 109.299 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.41 ' O ' ' HA ' ' A' ' 72' ' ' GLU . 34.6 m -120.81 146.13 26.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 0.0 109.244 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.95 110.9 23.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 109.249 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 1.5 p -105.78 153.4 21.94 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.458 1.099 . . . . 0.0 110.406 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 2.8 p -127.89 146.65 33.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 109.383 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 85' ' ' VAL . . . . . 0.916 HG13 HD21 ' A' ' 93' ' ' LEU . 58.7 t -119.55 118.18 56.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.452 1.095 . . . . 0.0 109.323 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 22.7 tt0 -116.61 146.24 42.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.427 1.079 . . . . 0.0 110.295 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 87' ' ' LEU . . . . . 0.568 ' C ' HD12 ' A' ' 87' ' ' LEU . 0.4 OUTLIER -120.34 133.58 55.42 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.561 1.163 . . . . 0.0 109.281 -179.989 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -147.71 97.58 2.84 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.497 1.123 . . . . 0.0 110.275 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 128.1 -145.69 16.18 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.515 1.134 . . . . 0.0 110.986 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 33.2 m-20 -109.16 -22.38 12.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 0.785 . . . . 0.0 109.315 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 44.7 m-20 -158.71 68.53 0.46 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 9.4 tttt -147.35 127.63 13.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.148 . . . . 0.0 109.302 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 93' ' ' LEU . . . . . 0.916 HD21 HG13 ' A' ' 85' ' ' VAL . 3.0 tt -119.11 125.95 50.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.122 . . . . 0.0 109.325 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 21.8 t -119.54 116.88 52.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.574 1.171 . . . . 0.0 109.267 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 95' ' ' THR . . . . . 0.613 HG22 HD23 ' A' ' 93' ' ' LEU . 0.5 OUTLIER -134.03 147.42 50.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.431 1.082 . . . . 0.0 110.429 179.971 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 96' ' ' THR . . . . . . . . . . . . . 1.7 m -121.37 157.91 29.44 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 110.425 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 97' ' ' PHE . . . . . 0.478 ' CB ' ' HB ' ' A' ' 100' ' ' ILE . 0.2 OUTLIER -112.18 171.94 7.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.604 1.19 . . . . 0.0 110.982 -179.951 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 98' ' ' LYS . . . . . 0.469 ' C ' ' O ' ' A' ' 97' ' ' PHE . 0.0 OUTLIER -34.8 -44.17 0.21 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.336 179.94 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 99' ' ' ASN . . . . . 0.415 ' N ' ' HD2' ' A' ' 98' ' ' LYS . 3.0 t-20 -159.17 38.76 0.21 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.276 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 100' ' ' ILE . . . . . 0.486 HD13 HD11 ' A' ' 117' ' ' LEU . 28.1 mt -136.33 120.68 25.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 15.4 pttt -85.33 118.59 24.97 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.546 1.154 . . . . 0.0 109.341 179.923 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -121.22 135.68 55.1 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.513 1.133 . . . . 0.0 110.025 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 63.5 t -123.55 120.98 61.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.42 1.075 . . . . 0.0 109.313 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -108.37 139.11 43.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.406 1.066 . . . . 0.0 110.354 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 14.1 tt0 -144.9 160.5 41.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 110.273 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -118.89 121.72 40.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 109.332 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 3.1 m120 -137.79 96.34 3.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.426 1.079 . . . . 0.0 109.315 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 59.75 -115.81 8.07 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.544 1.153 . . . . 0.0 110.996 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 4.4 m-20 -113.55 15.94 18.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.449 0.735 . . . . 0.0 109.316 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 110' ' ' ILE . . . . . 0.777 HG23 HG23 ' A' ' 125' ' ' ILE . 19.6 mm -117.94 129.28 74.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.516 1.135 . . . . 0.0 109.277 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 51.2 mt -113.58 124.97 70.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.14 . . . . 0.0 109.294 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 24.6 m -105.25 120.12 40.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.556 1.16 . . . . 0.0 110.408 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 7.3 m120 -109.44 140.33 43.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.317 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -116.09 128.44 55.68 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.545 1.153 . . . . 0.0 110.408 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 115' ' ' MET . . . . . 0.714 ' O ' HG23 ' A' ' 121' ' ' VAL . 6.2 mtt -146.13 141.58 27.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.414 1.071 . . . . 0.0 111.007 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 5.0 t -125.41 115.97 21.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.595 1.185 . . . . 0.0 110.396 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 117' ' ' LEU . . . . . 0.486 HD11 HD13 ' A' ' 100' ' ' ILE . 0.1 OUTLIER -144.14 136.82 26.99 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.632 1.208 . . . . 0.0 109.285 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 54.17 28.9 43.51 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.585 1.178 . . . . 0.0 111.005 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 119' ' ' ASP . . . . . . . . . . . . . 2.0 t0 72.57 6.38 5.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 0.761 . . . . 0.0 109.239 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 120' ' ' ILE . . . . . 0.506 HG21 ' HB1' ' A' ' 19' ' ' ALA . 12.2 mt -105.28 123.28 59.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.525 1.141 . . . . 0.0 109.345 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 121' ' ' VAL . . . . . 0.714 HG23 ' O ' ' A' ' 115' ' ' MET . 8.6 p -117.93 130.76 72.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.445 1.091 . . . . 0.0 109.324 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 122' ' ' PHE . . . . . 0.487 ' CE1' ' CD1' ' A' ' 20' ' ' PHE . 1.7 p90 -137.11 153.41 50.54 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.141 . . . . 0.0 110.988 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 47.2 mtmt -112.52 152.9 28.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.15 . . . . 0.0 109.309 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -120.61 138.39 53.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.561 1.163 . . . . 0.0 110.269 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 125' ' ' ILE . . . . . 0.777 HG23 HG23 ' A' ' 110' ' ' ILE . 4.1 mt -123.24 137.26 57.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.469 1.105 . . . . 0.0 109.295 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 59.6 p -146.4 133.56 20.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 109.951 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 26.5 ttpt -99.35 162.93 12.75 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 109.369 179.945 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 3.8 ttt180 -76.27 100.62 5.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.301 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 129' ' ' ILE . . . . . . . . . . . . . 44.0 mt . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 0.0 109.274 179.99 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 52.1 m . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.949 -0.389 . . . . 0.0 109.949 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -118.39 -156.09 10.13 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.54 1.15 . . . . 0.0 110.969 179.955 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -122.1 141.19 51.66 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.526 0.78 . . . . 0.0 109.259 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 9' ' ' TYR . . . . . . . . . . . . . 45.7 m-85 -134.9 150.51 50.43 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.145 . . . . 0.0 110.931 -179.958 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 4.5 mt-30 -140.13 133.14 29.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 110.354 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.756 HD22 ' C ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -48.7 138.43 10.9 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.462 1.101 . . . . 0.0 109.298 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 9.5 mm-40 -113.83 -46.53 3.02 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.533 1.146 . . . . 0.0 110.309 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -147.7 159.82 43.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.976 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.6 pt20 -146.3 143.32 29.07 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.546 1.154 . . . . 0.0 110.274 179.928 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 15' ' ' GLU . . . . . 0.4 ' O ' ' C ' ' A' ' 16' ' ' ASN . 2.3 tt0 -118.3 118.47 31.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 110.352 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 16' ' ' ASN . . . . . 0.4 ' C ' ' O ' ' A' ' 15' ' ' GLU . 1.7 m-80 40.43 62.56 1.31 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.288 -179.929 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 28.7 t80 -76.8 -40.04 49.39 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 0.0 110.963 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 8.0 pt-20 -66.36 -21.77 66.25 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 0.0 110.239 -179.901 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -61.24 -34.81 75.75 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.499 1.125 . . . . 0.0 109.287 -179.936 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 6.8 t80 -65.05 -25.68 67.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.433 1.083 . . . . 0.0 111.006 179.929 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 21' ' ' MET . . . . . 0.459 ' HB3' ' CB ' ' A' ' 26' ' ' LEU . 5.0 mmt -83.8 -40.83 18.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.439 1.087 . . . . 0.0 111.002 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 4.7 mtmt -71.57 -21.5 61.86 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.525 1.14 . . . . 0.0 109.252 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -65.62 -43.72 88.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 109.314 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.911 HD11 ' CD1' ' A' ' 26' ' ' LEU . 1.3 pt -87.37 -22.43 6.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.557 1.161 . . . . 0.0 109.29 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 98.79 59.12 0.91 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.53 1.144 . . . . 0.0 110.944 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.911 ' CD1' HD11 ' A' ' 24' ' ' ILE . 0.1 OUTLIER -93.62 152.67 41.01 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.502 0.766 . . . . 0.0 109.229 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 27' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.96 169.11 23.35 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.499 1.789 . . . . 0.0 111.027 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 1.6 pt-20 -76.76 -23.5 52.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.558 1.162 . . . . 0.0 110.232 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -63.57 -48.11 78.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 110.358 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 13.4 mt -71.96 -37.03 70.0 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.483 1.114 . . . . 0.0 109.214 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 91.1 mt -67.14 -42.0 87.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 0.0 109.345 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -71.19 -26.79 63.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.49 1.119 . . . . 0.0 110.288 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 3.0 mttt -77.07 -54.31 6.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.287 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -49.37 -38.56 27.26 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.504 1.127 . . . . 0.0 111.007 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -60.86 -32.37 71.79 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 0.756 . . . . 0.0 109.329 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 23.4 t0 -84.87 -0.79 55.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.0 109.289 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 25.3 mt -108.39 114.4 46.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 38' ' ' LYS . . . . . 0.911 ' O ' HG23 ' A' ' 40' ' ' VAL . 0.0 OUTLIER -78.08 111.22 13.75 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.557 1.161 . . . . 0.0 109.374 179.928 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -40.21 102.25 0.02 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.511 1.132 . . . . 0.0 110.983 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 40' ' ' VAL . . . . . 0.911 HG23 ' O ' ' A' ' 38' ' ' LYS . 70.7 t -123.73 129.02 74.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.503 0.766 . . . . 0.0 109.326 179.95 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 7.3 t -159.81 139.16 11.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 109.95 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -113.12 147.9 36.4 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.441 1.088 . . . . 0.0 110.295 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 43' ' ' ILE . . . . . 0.44 HD13 ' HA ' ' A' ' 43' ' ' ILE . 31.2 mm -100.24 124.81 53.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.464 1.102 . . . . 0.0 109.311 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 44' ' ' VAL . . . . . 0.647 HG21 ' HG2' ' A' ' 51' ' ' LYS . 40.4 t -108.53 120.92 60.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 109.263 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -133.35 111.98 11.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 0.0 110.333 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -162.93 115.79 1.6 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 0.0 109.226 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.405 ' O ' ' HB2' ' A' ' 48' ' ' LYS . . . 83.47 39.55 9.69 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.503 1.127 . . . . 0.0 110.927 179.903 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 48' ' ' LYS . . . . . 0.405 ' HB2' ' O ' ' A' ' 47' ' ' GLY . 0.6 OUTLIER 73.49 -54.59 0.69 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.491 0.76 . . . . 0.0 109.346 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 49' ' ' HIS . . . . . 0.507 ' CE1' ' HB2' ' A' ' 64' ' ' GLU . 2.4 p80 -70.55 136.31 49.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 0.0 109.608 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 50' ' ' PHE . . . . . 0.553 ' CZ ' ' CD1' ' A' ' 65' ' ' PHE . 52.3 p90 -107.02 152.76 23.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 111.01 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 51' ' ' LYS . . . . . 0.647 ' HG2' HG21 ' A' ' 44' ' ' VAL . 0.0 OUTLIER -113.66 146.32 39.97 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.55 1.156 . . . . 0.0 109.279 -179.964 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 52' ' ' PHE . . . . . 0.431 ' N ' ' HG3' ' A' ' 51' ' ' LYS . 13.8 t80 -130.49 158.74 39.1 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.441 1.088 . . . . 0.0 110.959 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 53' ' ' THR . . . . . 0.42 ' CG2' HG12 ' A' ' 60' ' ' VAL . 36.8 m -132.1 143.25 49.88 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.114 . . . . 0.0 110.434 179.938 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 54' ' ' ILE . . . . . 0.55 HG22 ' H ' ' A' ' 56' ' ' ALA . 21.8 mt -107.77 134.02 50.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 109.267 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 55' ' ' THR . . . . . 0.608 ' O ' HG22 ' A' ' 55' ' ' THR . 23.1 m -118.69 34.85 5.02 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.489 1.118 . . . . 0.0 110.446 179.917 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 56' ' ' ALA . . . . . 0.55 ' H ' HG22 ' A' ' 54' ' ' ILE . . . -97.67 159.98 14.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.287 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 46.54 28.1 3.32 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.506 1.129 . . . . 0.0 110.98 -179.965 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 10.8 t 52.36 33.56 13.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 0.763 . . . . 0.0 109.923 179.868 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.22 144.47 50.76 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.485 1.116 . . . . 0.0 109.268 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.42 HG12 ' CG2' ' A' ' 53' ' ' THR . 0.0 OUTLIER -114.44 149.52 16.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.554 1.159 . . . . 0.0 109.313 -179.982 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 69.2 mt -138.64 131.97 39.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 109.266 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 2.1 pt20 -104.02 118.32 36.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 110.259 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -156.68 147.04 21.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 109.339 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 64' ' ' GLU . . . . . 0.507 ' HB2' ' CE1' ' A' ' 49' ' ' HIS . 0.8 OUTLIER -111.73 147.13 36.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 110.341 179.985 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 65' ' ' PHE . . . . . 0.689 ' CD2' HD11 ' A' ' 73' ' ' LEU . 21.6 t80 -127.2 138.99 53.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 111.003 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 38.1 m -104.06 143.97 32.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.349 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 67' ' ' VAL . . . . . 0.725 HG13 HG12 ' A' ' 85' ' ' VAL . 3.9 t -96.34 161.18 2.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.274 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 89.33 -33.16 4.41 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.489 1.118 . . . . 0.0 111.035 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 13.4 pt-20 -124.33 160.84 27.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.571 0.807 . . . . 0.0 110.287 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -79.25 136.96 37.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 110.277 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 71' ' ' CYS . . . . . 0.527 ' HB2' ' CE2' ' A' ' 65' ' ' PHE . 28.1 m -124.88 166.71 15.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.391 1.057 . . . . 0.0 108.335 179.956 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 3.5 pt-20 -98.37 123.12 42.31 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.538 1.149 . . . . 0.0 110.326 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 73' ' ' LEU . . . . . 0.689 HD11 ' CD2' ' A' ' 65' ' ' PHE . 26.6 mt -127.73 137.11 52.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.464 1.102 . . . . 0.0 109.344 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -74.22 119.33 18.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 110.343 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 75' ' ' THR . . . . . 0.499 ' O ' ' CB ' ' A' ' 76' ' ' MET . 17.5 m -62.66 -12.49 23.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 110.388 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 76' ' ' MET . . . . . 0.499 ' CB ' ' O ' ' A' ' 75' ' ' THR . 8.7 ttp 80.85 -4.78 1.74 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.55 1.156 . . . . 0.0 111.021 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 1.5 t -98.13 1.8 47.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 110.398 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 113.22 -37.76 3.49 Favored Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.548 1.155 . . . . 0.0 111.016 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 1.8 mm-40 -85.41 161.29 19.5 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.464 0.743 . . . . 0.0 110.313 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 38.7 pttt -119.38 130.02 55.11 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 0.0 109.322 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 31.7 m -120.77 147.87 24.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.575 1.172 . . . . 0.0 109.267 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 82' ' ' LYS . . . . . 0.4 ' HA ' ' O ' ' A' ' 71' ' ' CYS . 0.2 OUTLIER -100.68 110.85 23.0 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.491 1.12 . . . . 0.0 109.211 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 83' ' ' THR . . . . . 0.919 HG21 ' CE1' ' A' ' 97' ' ' PHE . 0.0 OUTLIER -105.91 155.13 19.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.419 179.96 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 8.5 p -115.0 145.59 20.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.513 1.133 . . . . 0.0 109.247 -179.942 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 85' ' ' VAL . . . . . 0.725 HG12 HG13 ' A' ' 67' ' ' VAL . 76.1 t -113.17 122.35 67.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.556 1.16 . . . . 0.0 109.262 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -113.9 159.37 19.94 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 110.336 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.9 mt -120.46 137.18 54.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.348 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 34.7 tt0 -132.72 146.36 51.8 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.519 1.137 . . . . 0.0 110.329 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 68.05 -117.62 8.74 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.55 1.156 . . . . 0.0 111.009 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -148.71 22.8 1.0 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 0.777 . . . . 0.0 109.247 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 2.6 t-20 173.93 48.27 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.536 1.148 . . . . 0.0 109.312 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 52.3 mttt -144.61 132.71 21.57 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.455 1.097 . . . . 0.0 109.297 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 4.5 mp -115.86 131.31 56.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.263 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 15.9 t -121.18 116.85 50.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.462 1.101 . . . . 0.0 109.303 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -134.11 147.34 50.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 110.399 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 96' ' ' THR . . . . . . . . . . . . . 2.3 m -121.32 160.31 24.24 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.472 1.107 . . . . 0.0 110.356 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 97' ' ' PHE . . . . . 0.919 ' CE1' HG21 ' A' ' 83' ' ' THR . 0.7 OUTLIER -142.72 121.12 12.37 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.526 1.141 . . . . 0.0 110.969 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 98' ' ' LYS . . . . . 0.436 ' HG3' ' N ' ' A' ' 99' ' ' ASN . 7.4 ptpt 43.75 -131.57 0.72 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.483 1.115 . . . . 0.0 109.31 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 99' ' ' ASN . . . . . 0.436 ' N ' ' HG3' ' A' ' 98' ' ' LYS . 0.9 OUTLIER -90.71 18.38 6.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 109.288 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 100' ' ' ILE . . . . . . . . . . . . . 48.5 mt -103.35 135.37 41.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 109.363 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 2.9 tttm -96.25 118.68 33.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.431 1.082 . . . . 0.0 109.285 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -119.63 144.78 46.95 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.545 1.153 . . . . 0.0 110.025 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 98.6 t -146.08 121.12 2.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.56 1.163 . . . . 0.0 109.285 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -109.75 139.11 45.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 0.0 110.404 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -145.7 135.99 23.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.105 . . . . 0.0 110.288 -179.921 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -103.24 122.65 45.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 0.0 109.288 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 6.9 t-20 -139.17 117.07 11.61 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.526 1.141 . . . . 0.0 109.246 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 56.87 -131.88 52.02 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.489 1.118 . . . . 0.0 110.965 179.92 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -103.63 13.67 32.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.551 0.795 . . . . 0.0 109.309 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 110' ' ' ILE . . . . . . . . . . . . . 90.3 mt -113.32 155.31 14.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.454 1.096 . . . . 0.0 109.293 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 49.2 mt -134.97 117.26 21.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.143 . . . . 0.0 109.293 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 7.6 m -101.51 141.0 35.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.133 . . . . 0.0 110.381 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 14.5 t-20 -127.15 129.65 48.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.304 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 1.2 p -101.3 127.54 47.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.559 1.162 . . . . 0.0 110.446 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 4.0 mmt -131.46 125.38 32.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.11 . . . . 0.0 111.028 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -124.65 126.66 46.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.154 . . . . 0.0 110.395 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 117' ' ' LEU . . . . . 0.41 ' O ' ' N ' ' A' ' 119' ' ' ASP . 0.5 OUTLIER -125.3 100.98 6.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 0.0 109.318 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 63.15 -79.03 0.03 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.501 1.125 . . . . 0.0 111.015 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 119' ' ' ASP . . . . . 0.41 ' N ' ' O ' ' A' ' 117' ' ' LEU . 18.0 p-10 -139.04 20.27 2.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 0.764 . . . . 0.0 109.286 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 120' ' ' ILE . . . . . 0.426 ' CG2' ' CZ ' ' A' ' 122' ' ' PHE . 22.4 mt -118.06 119.44 61.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 7.5 p -114.33 127.25 71.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.44 1.088 . . . . 0.0 109.311 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 122' ' ' PHE . . . . . 0.426 ' CZ ' ' CG2' ' A' ' 120' ' ' ILE . 38.8 m-85 -118.12 166.97 11.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.568 1.168 . . . . 0.0 110.992 179.936 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 6.1 tttm -134.74 157.64 46.19 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.468 1.105 . . . . 0.0 109.274 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 3.6 ttt85 -135.55 138.92 43.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.326 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 4.2 mp -131.43 124.86 55.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.435 1.085 . . . . 0.0 109.288 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 40.4 m -152.97 127.01 9.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.11 . . . . 0.0 110.002 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -99.55 168.56 9.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.597 1.186 . . . . 0.0 109.262 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 2.5 ttt85 -68.32 133.55 48.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 110.28 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 129' ' ' ILE . . . . . 0.695 HG22 ' O ' ' A' ' 129' ' ' ILE . 37.8 mt . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.507 1.129 . . . . 0.0 109.323 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.967 -0.383 . . . . 0.0 109.967 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -139.86 -179.28 17.62 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.532 1.145 . . . . 0.0 110.951 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -112.83 132.96 55.05 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.527 0.78 . . . . 0.0 109.381 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 9' ' ' TYR . . . . . 0.576 ' CE2' ' CB ' ' A' ' 126' ' ' SER . 3.1 t80 -112.37 134.61 53.81 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 110.961 -179.924 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 10' ' ' GLN . . . . . 0.515 ' HG2' HG22 ' A' ' 40' ' ' VAL . 0.2 OUTLIER -133.19 125.02 28.49 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.431 1.082 . . . . 0.0 110.28 179.986 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.722 HD12 ' N ' ' A' ' 12' ' ' GLN . 0.4 OUTLIER -60.42 113.77 2.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.135 . . . . 0.0 109.339 179.973 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.722 ' N ' HD12 ' A' ' 11' ' ' LEU . 4.5 mt-30 -92.18 -59.95 1.97 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 110.291 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -142.81 154.28 44.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.43 1.082 . . . . 0.0 110.035 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 38.2 tt0 -143.39 154.21 43.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.553 1.158 . . . . 0.0 110.272 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.3 pt-20 -126.41 122.47 35.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.463 1.102 . . . . 0.0 110.307 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 10.1 m120 57.03 49.21 14.21 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.477 1.11 . . . . 0.0 109.295 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 17' ' ' PHE . . . . . 0.454 ' CD1' ' N ' ' A' ' 18' ' ' GLU . 21.6 p90 -69.09 -37.75 78.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 111.032 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.994 ' HG2' HG21 ' A' ' 31' ' ' ILE . 7.1 mt-10 -64.39 -43.27 94.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 0.0 110.312 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 19' ' ' ALA . . . . . 0.492 ' HB3' ' HE1' ' A' ' 122' ' ' PHE . . . -43.09 -39.39 2.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.338 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 15.6 t80 -64.46 -42.14 96.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.42 1.075 . . . . 0.0 110.993 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 21' ' ' MET . . . . . 0.53 ' HG3' HD22 ' A' ' 26' ' ' LEU . 0.0 OUTLIER -75.0 -36.26 61.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.556 1.16 . . . . 0.0 110.967 -179.959 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 16.9 mmtt -69.97 -25.73 63.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.25 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -67.12 -37.18 83.42 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.566 1.166 . . . . 0.0 109.305 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 1.01 ' CD1' HD13 ' A' ' 26' ' ' LEU . 23.8 pt -89.55 -23.22 6.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.487 1.117 . . . . 0.0 109.338 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 96.04 50.54 1.9 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.458 1.099 . . . . 0.0 110.974 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 1.01 HD13 ' CD1' ' A' ' 24' ' ' ILE . 1.3 mp -91.93 149.46 38.94 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.536 0.786 . . . . 0.0 109.27 -179.928 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 27' ' ' PRO . . . . . 0.638 ' O ' HD12 ' A' ' 31' ' ' ILE . 18.4 Cg_endo -74.95 171.14 18.89 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.52 1.8 . . . . 0.0 110.996 -179.946 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 2.6 tt0 -76.52 -40.93 48.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 0.0 110.315 179.938 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -57.36 -39.27 75.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 110.32 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.553 HD12 ' CG ' ' A' ' 27' ' ' PRO . 20.0 mt -71.98 -44.68 63.13 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.536 1.147 . . . . 0.0 109.27 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.994 HG21 ' HG2' ' A' ' 18' ' ' GLU . 21.2 mt -64.23 -45.32 96.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.552 1.158 . . . . 0.0 109.294 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 15.8 tt0 -67.54 -27.01 66.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.145 . . . . 0.0 110.262 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.3 mttp -78.48 -5.14 51.72 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.553 1.158 . . . . 0.0 109.294 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -115.42 -44.56 0.65 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.521 1.138 . . . . 0.0 111.013 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 14.0 pttt -67.01 -21.47 65.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.561 0.8 . . . . 0.0 109.259 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 38.2 t70 -85.96 -11.42 53.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.261 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 19.6 mt -118.77 119.67 61.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.301 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 38' ' ' LYS . . . . . 0.939 ' O ' HG23 ' A' ' 40' ' ' VAL . 0.9 OUTLIER -63.81 94.96 0.1 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 109.231 -179.955 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -39.54 111.96 0.23 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.534 1.146 . . . . 0.0 111.059 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 40' ' ' VAL . . . . . 0.939 HG23 ' O ' ' A' ' 38' ' ' LYS . 73.6 t -116.81 141.08 36.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.483 0.755 . . . . 0.0 109.341 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 59.8 p -153.79 142.23 20.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 0.0 109.971 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 7.4 mt-10 -108.18 137.86 45.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 110.283 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 43' ' ' ILE . . . . . . . . . . . . . 14.7 mt -98.7 123.34 51.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.432 1.083 . . . . 0.0 109.283 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 44' ' ' VAL . . . . . 0.494 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 53.7 t -107.88 132.21 56.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.365 179.95 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.492 ' HB2' ' CE1' ' A' ' 50' ' ' PHE . 1.3 pp0? -128.99 150.03 50.57 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.556 1.16 . . . . 0.0 110.31 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 46' ' ' ASN . . . . . 0.438 ' N ' ' O ' ' A' ' 49' ' ' HIS . 12.4 m-20 -162.18 64.38 0.23 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.325 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.416 ' O ' ' CB ' ' A' ' 48' ' ' LYS . . . 52.92 84.6 0.03 OUTLIER Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.543 1.152 . . . . 0.0 110.979 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 48' ' ' LYS . . . . . 0.416 ' CB ' ' O ' ' A' ' 47' ' ' GLY . 2.4 mttp 81.41 -53.43 0.28 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 0.758 . . . . 0.0 109.299 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 49' ' ' HIS . . . . . 0.464 ' CG ' ' OG1' ' A' ' 66' ' ' THR . 1.8 m80 -72.25 129.15 37.75 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.583 1.177 . . . . 0.0 109.618 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 50' ' ' PHE . . . . . 0.492 ' CE1' ' HB2' ' A' ' 45' ' ' GLN . 3.9 m-85 -131.19 136.51 48.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 0.0 110.961 -179.947 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 51' ' ' LYS . . . . . 0.494 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 4.7 mttt -103.84 153.29 20.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.148 . . . . 0.0 109.245 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -136.17 157.33 47.07 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.496 1.122 . . . . 0.0 110.982 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 53' ' ' THR . . . . . 0.527 HG23 HG12 ' A' ' 60' ' ' VAL . 2.7 m -135.23 143.16 46.2 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 110.431 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 54' ' ' ILE . . . . . 0.564 HD12 ' HB ' ' A' ' 61' ' ' ILE . 37.3 mt -110.86 120.48 61.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.338 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 55' ' ' THR . . . . . 0.411 ' O ' HG22 ' A' ' 55' ' ' THR . 67.1 m -107.89 51.54 0.74 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.556 1.16 . . . . 0.0 110.368 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 56' ' ' ALA . . . . . 0.4 ' O ' ' C ' ' A' ' 57' ' ' GLY . . . -84.36 132.93 34.55 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 57' ' ' GLY . . . . . 0.4 ' C ' ' O ' ' A' ' 56' ' ' ALA . . . 37.71 -103.85 0.03 OUTLIER Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.562 1.164 . . . . 0.0 111.082 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -137.51 74.95 1.5 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.504 0.767 . . . . 0.0 110.022 179.91 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 16.6 pttm -177.02 131.3 0.18 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.461 1.101 . . . . 0.0 109.277 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.527 HG12 HG23 ' A' ' 53' ' ' THR . 0.0 OUTLIER -115.58 152.83 17.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.343 -179.99 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 61' ' ' ILE . . . . . 0.564 ' HB ' HD12 ' A' ' 54' ' ' ILE . 42.7 mt -128.55 139.46 51.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.443 1.089 . . . . 0.0 109.297 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 2.5 pt20 -108.79 119.36 39.32 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.531 1.144 . . . . 0.0 110.281 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -156.4 142.04 17.76 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 109.305 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 64' ' ' GLU . . . . . . . . . . . . . 24.1 pt-20 -120.99 140.58 51.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 110.293 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 8.1 p90 -134.93 148.33 50.02 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 111.043 179.965 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 66' ' ' THR . . . . . 0.464 ' OG1' ' CG ' ' A' ' 49' ' ' HIS . 19.2 m -116.39 154.58 30.03 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 110.438 179.909 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 67' ' ' VAL . . . . . 0.855 HG23 ' HB ' ' A' ' 85' ' ' VAL . 1.1 p -83.57 -161.87 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 109.258 -179.898 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 68' ' ' GLY . . . . . 0.63 ' N ' HG13 ' A' ' 67' ' ' VAL . . . 77.98 -50.38 3.34 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.578 1.174 . . . . 0.0 111.003 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 11.0 pt-20 -125.16 169.29 12.36 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.572 0.807 . . . . 0.0 110.309 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 70' ' ' GLU . . . . . 0.425 ' HA ' ' O ' ' A' ' 83' ' ' THR . 8.6 pt-20 -81.61 125.85 31.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.23 -179.935 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 71' ' ' CYS . . . . . 0.412 ' O ' ' HA ' ' A' ' 82' ' ' LYS . 57.2 m -106.11 164.17 12.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.089 . . . . 0.0 108.255 -179.944 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 72' ' ' GLU . . . . . 0.464 ' O ' HD23 ' A' ' 73' ' ' LEU . 0.4 OUTLIER -87.18 144.57 26.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 110.185 -179.931 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 73' ' ' LEU . . . . . 0.877 HD12 HG21 ' A' ' 83' ' ' THR . 19.5 mt -133.07 147.1 52.18 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.605 1.191 . . . . 0.0 109.39 179.927 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 31.9 mt-10 -103.49 111.94 24.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.421 1.076 . . . . 0.0 110.343 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 75' ' ' THR . . . . . 0.441 HG22 ' N ' ' A' ' 76' ' ' MET . 4.0 m -56.93 -90.51 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.516 1.135 . . . . 0.0 110.446 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 76' ' ' MET . . . . . 0.441 ' N ' HG22 ' A' ' 75' ' ' THR . 2.1 mtm 177.98 -34.76 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 0.0 111.002 179.929 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 17.2 p -84.14 8.18 16.45 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.585 1.178 . . . . 0.0 110.409 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 93.17 45.51 3.53 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.493 1.12 . . . . 0.0 111.007 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -129.93 131.17 45.89 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.463 0.743 . . . . 0.0 110.286 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 3.9 pttp -113.14 119.8 39.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.318 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 0.7 OUTLIER -121.89 147.7 25.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.483 1.115 . . . . 0.0 109.248 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 82' ' ' LYS . . . . . 0.412 ' HA ' ' O ' ' A' ' 71' ' ' CYS . 0.0 OUTLIER -101.21 110.4 22.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 109.26 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 83' ' ' THR . . . . . 0.877 HG21 HD12 ' A' ' 73' ' ' LEU . 0.0 OUTLIER -106.47 154.57 20.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 110.349 -179.993 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 4.2 p -121.36 146.33 26.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.271 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 85' ' ' VAL . . . . . 0.855 ' HB ' HG23 ' A' ' 67' ' ' VAL . 94.6 t -118.66 127.2 75.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 109.263 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 86' ' ' GLN . . . . . 0.434 ' N ' ' O ' ' A' ' 94' ' ' VAL . 2.2 mt-30 -118.63 153.74 33.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.112 . . . . 0.0 110.284 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 87' ' ' LEU . . . . . 0.59 ' C ' HD12 ' A' ' 87' ' ' LEU . 0.7 OUTLIER -106.66 141.29 38.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.458 1.099 . . . . 0.0 109.292 -179.93 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -144.9 158.07 43.93 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 1.109 . . . . 0.0 110.304 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 58.69 -120.42 22.29 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.432 1.083 . . . . 0.0 110.995 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -121.02 -41.55 2.54 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 0.763 . . . . 0.0 109.286 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 65.3 m-80 -138.08 50.29 1.91 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.116 . . . . 0.0 109.337 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 3.1 mtmt -119.62 145.54 46.35 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.511 1.132 . . . . 0.0 109.264 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 93' ' ' LEU . . . . . 0.489 HD23 ' CG1' ' A' ' 85' ' ' VAL . 1.3 mp -129.84 127.39 40.14 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 109.299 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 94' ' ' VAL . . . . . 0.434 ' O ' ' N ' ' A' ' 86' ' ' GLN . 16.2 t -116.97 116.84 53.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.484 1.115 . . . . 0.0 109.35 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -133.89 147.17 51.1 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 110.363 -179.92 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 96' ' ' THR . . . . . . . . . . . . . 1.7 m -123.67 158.28 31.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.122 . . . . 0.0 110.418 179.935 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 97' ' ' PHE . . . . . 0.488 ' O ' ' C ' ' A' ' 98' ' ' LYS . 0.0 OUTLIER -114.65 172.28 7.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.11 . . . . 0.0 111.059 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 98' ' ' LYS . . . . . 0.488 ' C ' ' O ' ' A' ' 97' ' ' PHE . 0.0 OUTLIER -33.37 -43.6 0.12 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.471 1.107 . . . . 0.0 109.268 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 99' ' ' ASN . . . . . 0.459 ' N ' ' CD ' ' A' ' 98' ' ' LYS . 0.2 OUTLIER -163.19 44.56 0.12 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.112 . . . . 0.0 109.28 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 100' ' ' ILE . . . . . 0.466 ' HB ' ' CB ' ' A' ' 97' ' ' PHE . 59.7 mt -138.18 124.9 26.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 0.0 109.364 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 11.2 tptt -84.75 119.92 25.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 109.25 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 9.0 t -121.05 150.09 41.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.443 1.09 . . . . 0.0 110.057 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 103' ' ' VAL . . . . . 0.416 ' N ' ' OG1' ' A' ' 114' ' ' THR . 24.8 t -141.09 121.18 12.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.135 . . . . 0.0 109.302 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -109.5 139.11 44.89 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.578 1.174 . . . . 0.0 110.414 -179.951 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 16.7 pt-20 -145.79 155.62 43.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.433 1.083 . . . . 0.0 110.31 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 8.8 tp -117.87 118.96 33.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 107' ' ' ASN . . . . . 0.434 ' O ' ' N ' ' A' ' 109' ' ' ASP . 17.0 t30 -133.5 122.36 23.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.137 . . . . 0.0 109.323 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 37.98 -95.78 0.01 OUTLIER Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.495 1.122 . . . . 0.0 110.989 -179.945 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 109' ' ' ASP . . . . . 0.434 ' N ' ' O ' ' A' ' 107' ' ' ASN . 92.3 m-20 -135.18 17.33 3.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.427 0.722 . . . . 0.0 109.263 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 110' ' ' ILE . . . . . . . . . . . . . 11.8 mm -117.9 126.79 75.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 109.31 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -117.44 120.99 66.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.13 . . . . 0.0 109.327 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 94.0 m -102.19 133.91 46.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 110.462 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 6.2 t-20 -116.44 130.38 56.73 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.556 1.16 . . . . 0.0 109.338 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 114' ' ' THR . . . . . 0.416 ' OG1' ' N ' ' A' ' 103' ' ' VAL . 23.0 p -99.07 125.82 44.66 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.554 1.159 . . . . 0.0 110.441 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -136.03 125.73 25.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 111.086 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 1.9 t -114.53 116.28 28.57 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.476 1.11 . . . . 0.0 110.407 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 117' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -136.01 134.68 38.79 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.485 1.116 . . . . 0.0 109.291 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 50.41 37.08 31.57 Favored Glycine 0 CA--C 1.529 0.912 0 O-C-N 124.484 1.115 . . . . 0.0 111.001 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 119' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER 67.27 22.65 9.57 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 0.738 . . . . 0.0 109.34 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 120' ' ' ILE . . . . . . . . . . . . . 9.1 mt -119.31 119.71 61.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.511 1.132 . . . . 0.0 109.31 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 11.1 p -104.01 128.01 57.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.14 . . . . 0.0 109.333 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 122' ' ' PHE . . . . . 0.492 ' HE1' ' HB3' ' A' ' 19' ' ' ALA . 34.9 m-85 -112.87 159.7 18.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 111.01 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 19.6 ttmt -115.37 140.57 49.01 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 109.308 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 31.3 mtt85 -121.01 135.84 55.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.417 1.073 . . . . 0.0 110.262 -179.944 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 3.4 mt -131.01 122.87 52.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.295 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 126' ' ' SER . . . . . 0.576 ' CB ' ' CE2' ' A' ' 9' ' ' TYR . 28.2 t -143.55 140.57 30.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 109.983 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 3.5 ttpt -101.8 156.45 17.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.281 179.941 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 14.2 ttp85 -65.37 105.98 1.27 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.091 . . . . 0.0 110.327 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 129' ' ' ILE . . . . . . . . . . . . . 56.9 mt . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 0.0 109.267 -179.976 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 4.7 t . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.925 -0.398 . . . . 0.0 109.925 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -134.44 -173.37 13.11 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.474 1.109 . . . . 0.0 111.02 179.941 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -114.97 133.7 55.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 0.781 . . . . 0.0 109.301 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 9' ' ' TYR . . . . . 0.728 ' CZ ' HD12 ' A' ' 111' ' ' ILE . 47.3 m-85 -121.5 146.13 47.24 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 111.077 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -121.61 139.43 53.54 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.576 1.172 . . . . 0.0 110.326 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.772 ' O ' HD22 ' A' ' 11' ' ' LEU . 0.0 OUTLIER -59.4 129.92 44.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.308 179.964 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 6.3 mm100 -100.83 -52.75 3.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 110.359 179.928 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -147.62 163.87 35.26 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.432 1.083 . . . . 0.0 110.036 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -139.85 149.49 43.51 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.45 1.094 . . . . 0.0 110.319 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 9.9 tt0 -137.92 125.21 21.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 110.31 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 39.7 m-80 49.26 48.01 21.53 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.535 1.147 . . . . 0.0 109.366 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 74.2 t80 -75.45 -37.87 60.05 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.541 1.151 . . . . 0.0 110.96 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 7.6 mt-10 -66.94 -22.2 65.95 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.141 . . . . 0.0 110.229 -179.936 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -63.59 -42.2 98.3 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.511 1.132 . . . . 0.0 109.248 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 20' ' ' PHE . . . . . 0.569 ' CE1' ' HB2' ' A' ' 117' ' ' LEU . 14.2 t80 -64.79 -27.62 69.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 111.029 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 21' ' ' MET . . . . . 0.442 ' HB3' HD11 ' A' ' 31' ' ' ILE . 0.0 OUTLIER -81.58 -35.96 29.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 111.004 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.21 -27.65 65.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.314 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.25 -36.81 83.96 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.468 1.105 . . . . 0.0 109.327 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 44.7 pt -86.48 -23.48 6.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.337 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 99.71 46.23 1.98 Allowed Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.514 1.133 . . . . 0.0 110.95 179.933 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.747 HD13 ' HD2' ' A' ' 27' ' ' PRO . 0.3 OUTLIER -91.48 137.58 25.83 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.519 0.776 . . . . 0.0 109.324 179.981 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 27' ' ' PRO . . . . . 0.747 ' HD2' HD13 ' A' ' 26' ' ' LEU . 18.2 Cg_endo -74.95 172.07 17.07 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.569 1.826 . . . . 0.0 110.985 179.928 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -75.73 -30.99 59.43 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.517 1.135 . . . . 0.0 110.289 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -61.88 -47.07 86.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.45 1.094 . . . . 0.0 110.316 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 18.7 mt -71.82 -36.43 70.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.576 1.172 . . . . 0.0 109.319 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.485 HD12 ' O ' ' A' ' 27' ' ' PRO . 32.0 mt -67.5 -44.49 86.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.46 1.1 . . . . 0.0 109.341 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 4.1 tt0 -70.36 -27.0 63.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 1.101 . . . . 0.0 110.356 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -78.01 -44.12 27.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.34 179.928 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -69.83 -36.48 74.41 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.535 1.147 . . . . 0.0 110.985 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 1.5 tttt -64.0 -22.73 67.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 0.785 . . . . 0.0 109.273 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 7.7 t70 -83.55 -8.78 59.27 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.477 1.111 . . . . 0.0 109.331 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 37' ' ' ILE . . . . . 0.443 ' O ' ' N ' ' A' ' 39' ' ' GLY . 54.6 mt -107.51 108.28 24.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 0.0 109.305 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 13.7 mttp -54.55 90.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.422 1.076 . . . . 0.0 109.326 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 39' ' ' GLY . . . . . 0.443 ' N ' ' O ' ' A' ' 37' ' ' ILE . . . -54.31 108.28 0.85 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.523 1.139 . . . . 0.0 110.963 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 40' ' ' VAL . . . . . 0.43 HG23 ' O ' ' A' ' 9' ' ' TYR . 9.8 p -103.66 141.74 18.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.394 0.702 . . . . 0.0 109.3 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 84.5 p -116.02 112.08 21.27 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.512 1.132 . . . . 0.0 110.036 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -93.03 127.24 38.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.436 1.085 . . . . 0.0 110.263 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 43' ' ' ILE . . . . . 0.612 HG23 ' HE2' ' A' ' 50' ' ' PHE . 20.9 mt -108.95 121.19 61.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.444 1.09 . . . . 0.0 109.306 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 44' ' ' VAL . . . . . 0.491 ' O ' ' CD2' ' A' ' 50' ' ' PHE . 42.9 t -109.63 123.7 65.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.501 1.126 . . . . 0.0 109.252 -179.934 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -134.41 127.25 31.18 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.126 . . . . 0.0 110.299 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 7.9 t-20 -143.17 78.98 1.63 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.476 1.11 . . . . 0.0 109.277 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 82.64 -102.08 2.31 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.516 1.135 . . . . 0.0 110.967 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 15.4 mmtp -110.25 -13.46 14.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 0.774 . . . . 0.0 109.345 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 49' ' ' HIS . . . . . . . . . . . . . 1.8 m-70 -97.02 130.99 44.26 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.601 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 50' ' ' PHE . . . . . 0.612 ' HE2' HG23 ' A' ' 43' ' ' ILE . 0.8 OUTLIER -127.22 132.55 50.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.155 . . . . 0.0 111.003 180.0 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 51' ' ' LYS . . . . . 0.488 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 1.3 mtmm -105.05 154.14 20.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 38.0 t80 -133.35 157.72 44.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 110.982 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 53' ' ' THR . . . . . 0.627 HG23 HG12 ' A' ' 60' ' ' VAL . 13.7 m -128.52 143.11 50.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 110.404 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 8.6 mt -115.76 130.86 69.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.446 1.091 . . . . 0.0 109.278 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 41.6 m -123.46 73.06 1.16 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.435 1.084 . . . . 0.0 110.395 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -117.05 89.41 3.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 109.323 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 103.01 40.41 2.47 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.446 1.091 . . . . 0.0 110.946 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 4.6 t 52.26 35.33 16.68 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.497 0.763 . . . . 0.0 109.961 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 9.7 pttt -122.78 169.62 10.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.578 1.174 . . . . 0.0 109.266 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.627 HG12 HG23 ' A' ' 53' ' ' THR . 0.1 OUTLIER -132.93 153.94 38.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.47 1.106 . . . . 0.0 109.34 -179.944 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 21.1 mt -137.5 137.17 46.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 109.306 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 1.1 pp0? -100.56 120.72 40.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 110.294 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 8.3 m-20 -156.46 142.23 17.85 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 64' ' ' GLU . . . . . . . . . . . . . 6.5 pt-20 -115.31 151.29 34.84 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.51 1.131 . . . . 0.0 110.277 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 1.6 t80 -137.96 140.9 40.47 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.456 1.098 . . . . 0.0 111.022 179.945 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 72.2 m -116.87 153.95 31.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 67' ' ' VAL . . . . . 0.795 HG13 HG13 ' A' ' 85' ' ' VAL . 0.4 OUTLIER -94.55 148.42 4.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.094 . . . . 0.0 109.289 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 85.25 -15.24 45.98 Favored Glycine 0 CA--C 1.528 0.891 0 O-C-N 124.514 1.134 . . . . 0.0 111.016 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 19.1 mm-40 -124.66 150.54 45.97 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 0.726 . . . . 0.0 110.333 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -86.24 136.91 32.99 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 110.324 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 71' ' ' CYS . . . . . . . . . . . . . 7.7 m -125.94 149.31 48.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 108.271 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 72' ' ' GLU . . . . . 0.405 ' HA ' ' O ' ' A' ' 81' ' ' VAL . 5.4 tt0 -110.37 118.55 36.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 110.264 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -124.83 142.88 51.13 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.611 1.194 . . . . 0.0 109.327 179.955 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 74' ' ' GLU . . . . . 0.4 ' HA ' ' O ' ' A' ' 79' ' ' GLU . 1.6 mp0 -74.19 112.17 10.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.255 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 75' ' ' THR . . . . . . . . . . . . . 88.8 m -41.96 -65.74 0.42 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.145 . . . . 0.0 110.358 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 3.7 tpp 176.69 -34.48 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 0.0 111.007 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 58.3 m -86.72 8.65 21.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.122 . . . . 0.0 110.455 179.92 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 104.86 -29.21 12.16 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.489 1.118 . . . . 0.0 110.955 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 79' ' ' GLU . . . . . 0.4 ' O ' ' HA ' ' A' ' 74' ' ' GLU . 3.2 mt-10 -49.21 133.04 19.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.554 0.797 . . . . 0.0 110.302 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.48 112.8 22.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.426 1.079 . . . . 0.0 109.353 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.405 ' O ' ' HA ' ' A' ' 72' ' ' GLU . 4.3 m -120.66 150.39 23.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.547 1.155 . . . . 0.0 109.337 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.67 110.92 23.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.448 1.093 . . . . 0.0 109.245 -179.967 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 83' ' ' THR . . . . . 0.754 HG22 ' HA ' ' A' ' 97' ' ' PHE . 1.5 p -105.76 152.25 23.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 0.0 110.412 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -121.03 133.46 67.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.578 1.174 . . . . 0.0 109.314 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 85' ' ' VAL . . . . . 0.795 HG13 HG13 ' A' ' 67' ' ' VAL . 0.3 OUTLIER -104.87 125.5 59.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 109.301 -179.978 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -119.06 160.22 22.45 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.466 1.104 . . . . 0.0 110.326 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 87' ' ' LEU . . . . . 0.646 ' C ' HD12 ' A' ' 87' ' ' LEU . 1.4 pp -114.34 142.6 46.12 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.554 1.159 . . . . 0.0 109.222 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -144.16 160.5 40.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 110.317 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 64.44 -135.41 39.13 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.477 1.11 . . . . 0.0 111.014 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -110.42 -18.17 13.3 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.522 0.777 . . . . 0.0 109.223 -179.945 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 13.7 p30 -167.54 66.27 0.08 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.461 1.101 . . . . 0.0 109.334 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 7.2 mttt -138.35 137.46 37.36 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 109.314 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 93' ' ' LEU . . . . . 0.483 HD13 ' HA ' ' A' ' 93' ' ' LEU . 3.2 mm? -112.92 128.75 56.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.321 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 23.4 t -119.87 116.97 52.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 109.319 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 95' ' ' THR . . . . . 0.508 ' HB ' HG23 ' A' ' 85' ' ' VAL . 0.5 OUTLIER -134.05 147.34 50.91 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 110.438 179.962 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 96' ' ' THR . . . . . 0.549 ' O ' HG22 ' A' ' 83' ' ' THR . 2.6 m -120.12 161.15 21.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.415 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 97' ' ' PHE . . . . . 0.754 ' HA ' HG22 ' A' ' 83' ' ' THR . 11.4 m-85 -134.65 164.45 27.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.524 1.14 . . . . 0.0 111.023 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 98' ' ' LYS . . . . . 0.475 ' C ' ' CD ' ' A' ' 98' ' ' LYS . 0.1 OUTLIER -46.52 115.45 1.03 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 99' ' ' ASN . . . . . 0.441 ' N ' ' HD3' ' A' ' 98' ' ' LYS . 24.8 t30 45.31 24.45 0.16 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.5 1.125 . . . . 0.0 109.271 179.905 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 100' ' ' ILE . . . . . 0.456 ' HB ' ' CB ' ' A' ' 97' ' ' PHE . 32.4 mt -130.69 135.17 60.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 109.275 -179.929 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 1.1 ttpm? -104.38 119.95 40.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 109.336 179.926 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 102' ' ' SER . . . . . 0.5 ' CB ' ' O ' ' A' ' 95' ' ' THR . 0.4 OUTLIER -112.08 149.31 32.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 110.061 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 2.6 t -145.49 120.92 3.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 109.266 -179.925 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -116.21 139.48 50.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 110.454 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 3.1 mp0 -136.77 128.84 29.51 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.512 1.133 . . . . 0.0 110.326 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -102.43 119.41 38.77 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 107' ' ' ASN . . . . . 0.504 ' CB ' ' O ' ' A' ' 110' ' ' ILE . 0.8 OUTLIER -134.27 118.65 17.79 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.528 1.143 . . . . 0.0 109.243 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 108' ' ' GLY . . . . . 0.495 ' O ' ' CB ' ' A' ' 109' ' ' ASP . . . -65.97 71.4 0.13 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.525 1.14 . . . . 0.0 110.966 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 109' ' ' ASP . . . . . 0.495 ' CB ' ' O ' ' A' ' 108' ' ' GLY . 0.7 OUTLIER 156.19 -39.45 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.52 0.776 . . . . 0.0 109.271 -179.996 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 110' ' ' ILE . . . . . 0.504 ' O ' ' CB ' ' A' ' 107' ' ' ASN . 7.3 mm -131.66 143.31 40.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.57 1.169 . . . . 0.0 109.304 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 111' ' ' ILE . . . . . 0.728 HD12 ' CZ ' ' A' ' 9' ' ' TYR . 2.2 tt -137.1 116.17 15.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.491 1.119 . . . . 0.0 109.359 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 6.8 t -120.77 138.24 54.11 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.456 1.098 . . . . 0.0 110.407 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 22.5 t-20 -129.3 131.25 46.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 109.376 179.908 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 4.1 p -99.21 138.81 35.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.523 1.139 . . . . 0.0 110.378 -179.935 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 115' ' ' MET . . . . . 0.486 ' SD ' ' CZ ' ' A' ' 20' ' ' PHE . 0.0 OUTLIER -140.18 123.92 17.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.418 1.074 . . . . 0.0 111.02 179.962 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 11.1 t -126.93 126.23 42.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.471 1.107 . . . . 0.0 110.422 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 117' ' ' LEU . . . . . 0.569 ' HB2' ' CE1' ' A' ' 20' ' ' PHE . 3.3 tt -144.59 122.32 11.88 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.515 1.135 . . . . 0.0 109.246 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 118' ' ' GLY . . . . . 0.466 ' O ' ' CB ' ' A' ' 119' ' ' ASP . . . 86.98 -41.83 3.12 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.52 1.138 . . . . 0.0 111.069 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 119' ' ' ASP . . . . . 0.466 ' CB ' ' O ' ' A' ' 118' ' ' GLY . 0.0 OUTLIER 158.96 -27.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.577 0.81 . . . . 0.0 109.274 179.952 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 120' ' ' ILE . . . . . . . . . . . . . 4.8 mt -85.24 120.82 36.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.323 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 10.6 p -107.23 129.8 60.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.411 1.069 . . . . 0.0 109.257 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 122' ' ' PHE . . . . . 0.506 ' CD1' ' C ' ' A' ' 122' ' ' PHE . 2.0 p90 -120.78 150.0 41.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.456 1.097 . . . . 0.0 111.052 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -111.31 153.82 25.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 0.0 109.218 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 3.0 ttt180 -131.16 124.79 31.43 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.46 1.1 . . . . 0.0 110.265 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 16.0 mt -99.31 140.47 18.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.454 1.096 . . . . 0.0 109.354 179.925 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -150.38 157.9 43.56 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 110.024 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -135.46 157.47 46.82 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.552 1.158 . . . . 0.0 109.298 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 4.0 tmm_? -73.19 131.97 42.65 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.489 1.118 . . . . 0.0 110.379 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 129' ' ' ILE . . . . . . . . . . . . . 1.9 pp . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.522 1.139 . . . . 0.0 109.278 -179.943 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 80.8 p . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 110.018 -0.364 . . . . 0.0 110.018 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -135.65 141.74 12.96 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.527 1.142 . . . . 0.0 111.007 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 8.7 ttmt -88.23 153.31 21.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 0.781 . . . . 0.0 109.283 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 9' ' ' TYR . . . . . 0.476 ' CE2' HG22 ' A' ' 111' ' ' ILE . 75.9 m-85 -139.6 145.15 38.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 110.995 -179.953 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 3.1 mt-30 -132.84 140.83 48.13 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.522 1.139 . . . . 0.0 110.366 179.923 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -42.7 117.17 0.98 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 109.265 -179.937 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 -111.81 -59.53 1.97 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 110.287 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -143.77 154.86 43.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.518 1.136 . . . . 0.0 110.03 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 79.3 mt-30 -147.4 152.16 37.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.537 1.148 . . . . 0.0 110.299 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 15' ' ' GLU . . . . . 0.594 ' O ' ' CD2' ' A' ' 122' ' ' PHE . 2.0 mt-10 -141.51 142.39 33.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.432 1.083 . . . . 0.0 110.277 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 22.9 m-80 51.0 45.65 27.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.567 1.167 . . . . 0.0 109.294 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 5.4 t80 -69.8 -46.76 65.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 110.955 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 8.6 tt0 -75.14 -24.58 58.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.417 1.073 . . . . 0.0 110.252 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -71.63 -45.9 60.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.154 . . . . 0.0 109.274 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 9.3 t80 -64.57 -25.66 68.07 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.555 1.16 . . . . 0.0 110.986 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 11.3 mmt -84.01 -34.85 24.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.56 1.163 . . . . 0.0 110.982 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 7.7 tptt -69.46 -29.05 66.64 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.544 1.152 . . . . 0.0 109.303 179.942 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -64.14 -37.62 88.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.339 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 40.7 pt -83.3 -25.24 7.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.128 . . . . 0.0 109.32 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 103.42 40.65 2.35 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.485 1.116 . . . . 0.0 110.989 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.779 HD13 ' HD2' ' A' ' 27' ' ' PRO . 0.4 OUTLIER -93.91 138.48 22.7 Favored Pre-proline 0 C--N 1.324 -0.518 0 O-C-N 124.501 0.765 . . . . 0.0 109.341 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 27' ' ' PRO . . . . . 0.779 ' HD2' HD13 ' A' ' 26' ' ' LEU . 18.0 Cg_endo -75.01 168.21 25.34 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.454 1.765 . . . . 0.0 110.954 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 9.3 tt0 -75.64 -28.59 58.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.436 1.085 . . . . 0.0 110.275 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -61.34 -47.69 84.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.123 . . . . 0.0 110.27 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 21.1 mt -71.68 -35.88 70.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.335 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 70.1 mt -67.75 -44.7 85.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 109.29 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 5.1 tt0 -68.99 -27.24 65.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 110.254 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 17.5 mttt -73.96 -51.99 14.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.142 . . . . 0.0 109.295 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -66.11 -39.63 94.72 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.491 1.119 . . . . 0.0 110.969 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 12.7 tttt -59.41 -19.7 49.25 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.58 0.811 . . . . 0.0 109.299 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 35.4 t70 -88.73 -9.02 53.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.498 1.124 . . . . 0.0 109.292 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 29.0 mt -111.05 110.1 30.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.448 1.093 . . . . 0.0 109.266 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.95 106.13 0.24 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -63.56 122.31 26.25 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.573 1.171 . . . . 0.0 111.031 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 40' ' ' VAL . . . . . . . . . . . . . 37.5 t -120.26 130.86 73.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.505 0.767 . . . . 0.0 109.274 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 26.9 t -115.96 144.26 44.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 109.99 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -116.83 144.04 44.97 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.537 1.148 . . . . 0.0 110.365 179.898 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 43' ' ' ILE . . . . . 0.45 HD12 ' CE1' ' A' ' 9' ' ' TYR . 32.5 mt -121.59 122.43 67.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.442 1.089 . . . . 0.0 109.303 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 44' ' ' VAL . . . . . 0.499 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 41.9 t -105.3 134.34 47.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 109.316 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -134.78 132.85 39.21 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.113 . . . . 0.0 110.354 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 46' ' ' ASN . . . . . 0.592 ' O ' ' CD2' ' A' ' 49' ' ' HIS . 7.9 m120 -154.49 83.54 1.11 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 109.29 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 77.16 -113.53 3.79 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.56 1.163 . . . . 0.0 110.987 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 18.1 mttm -101.08 -21.05 15.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.426 0.721 . . . . 0.0 109.313 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 49' ' ' HIS . . . . . 0.592 ' CD2' ' O ' ' A' ' 46' ' ' ASN . 9.2 p80 -95.97 130.99 42.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 0.0 109.546 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 50' ' ' PHE . . . . . 0.554 ' CZ ' ' HB3' ' A' ' 65' ' ' PHE . 45.7 p90 -124.2 148.54 47.2 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.473 1.108 . . . . 0.0 111.026 179.927 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 51' ' ' LYS . . . . . 0.499 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 1.6 mtmm -110.81 153.84 24.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 109.245 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 22.3 p90 -137.18 158.07 45.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.566 1.166 . . . . 0.0 110.982 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 27.3 m -135.36 143.25 45.98 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.51 1.131 . . . . 0.0 110.425 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 3.6 mp -107.68 115.35 48.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.447 1.092 . . . . 0.0 109.306 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 55.0 m -107.09 66.5 0.68 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.489 1.118 . . . . 0.0 110.447 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -108.09 136.85 47.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 109.371 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 43.09 -98.72 0.01 OUTLIER Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.518 1.136 . . . . 0.0 111.02 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 78.3 p -148.28 53.5 1.01 Allowed 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.471 0.747 . . . . 0.0 110.044 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 59' ' ' LYS . . . . . 0.435 ' CG ' ' O ' ' A' ' 59' ' ' LYS . 0.0 OUTLIER -148.22 109.57 4.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 109.298 -179.937 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -109.4 147.42 13.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 109.332 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 7.8 mt -135.51 132.11 51.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.473 1.108 . . . . 0.0 109.344 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -109.59 118.47 36.68 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 110.259 -179.927 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 1.2 m-80 -156.56 149.8 24.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.488 1.118 . . . . 0.0 109.346 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 64' ' ' GLU . . . . . 0.47 ' CB ' ' HG3' ' A' ' 51' ' ' LYS . 0.6 OUTLIER -104.65 151.34 23.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 110.261 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 65' ' ' PHE . . . . . 0.896 ' CE1' HG23 ' A' ' 85' ' ' VAL . 4.2 t80 -132.65 148.49 52.35 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 110.958 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 83.4 m -118.8 154.09 33.41 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 110.469 179.925 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 67' ' ' VAL . . . . . . . . . . . . . 2.2 t -74.7 158.35 5.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.545 1.153 . . . . 0.0 109.291 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 49.54 22.01 3.6 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.474 1.109 . . . . 0.0 110.99 -179.94 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -123.9 163.08 22.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 0.763 . . . . 0.0 110.29 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 70' ' ' GLU . . . . . 0.467 ' HB2' HG22 ' A' ' 84' ' ' VAL . 2.9 tt0 -117.75 114.2 22.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 110.29 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 71' ' ' CYS . . . . . 0.566 ' HB2' ' CE2' ' A' ' 65' ' ' PHE . 72.8 m -114.2 160.59 18.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.095 . . . . 0.0 108.271 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 3.2 pt-20 -120.26 135.73 54.9 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.44 1.087 . . . . 0.0 110.283 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -136.9 137.28 39.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.269 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 7.5 pt-20 -74.02 112.6 10.32 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 110.282 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 75' ' ' THR . . . . . . . . . . . . . 16.9 m -60.43 167.73 2.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.154 . . . . 0.0 110.374 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.23 -17.52 7.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 111.04 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 8.3 m -91.63 4.78 51.88 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.436 1.085 . . . . 0.0 110.419 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 90.49 -43.63 2.9 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.549 1.156 . . . . 0.0 111.064 -179.944 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 14.0 pt-20 -42.96 149.52 0.2 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.454 0.737 . . . . 0.0 110.292 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -108.96 124.14 50.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.575 1.172 . . . . 0.0 109.259 -179.909 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 18.9 m -121.07 152.05 24.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.145 . . . . 0.0 109.299 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 1.7 mmtm -99.26 112.7 24.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 83' ' ' THR . . . . . 0.695 HG22 ' O ' ' A' ' 96' ' ' THR . 2.3 p -101.14 150.77 22.6 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.43 1.081 . . . . 0.0 110.392 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 84' ' ' VAL . . . . . 0.467 HG22 ' HB2' ' A' ' 70' ' ' GLU . 34.6 t -130.06 151.49 35.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 109.217 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 85' ' ' VAL . . . . . 0.896 HG23 ' CE1' ' A' ' 65' ' ' PHE . 88.9 t -115.24 117.99 57.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.53 1.144 . . . . 0.0 109.315 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -112.71 158.86 19.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 0.0 110.245 -179.939 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 25.6 mt -114.49 120.96 42.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 109.283 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 3.3 tt0 -142.53 105.04 4.48 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.477 1.111 . . . . 0.0 110.35 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 125.64 -91.36 0.4 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.457 1.098 . . . . 0.0 111.074 -179.932 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -169.8 -67.3 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.489 0.758 . . . . 0.0 109.305 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 6.1 t30 -108.76 36.82 2.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.292 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -135.73 150.9 49.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.603 1.189 . . . . 0.0 109.34 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -129.46 143.84 51.0 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.546 1.154 . . . . 0.0 109.268 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 17.1 t -116.25 116.6 52.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.454 1.096 . . . . 0.0 109.351 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 95' ' ' THR . . . . . 0.405 ' HA ' ' O ' ' A' ' 84' ' ' VAL . 0.5 OUTLIER -134.37 147.36 50.5 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 110.402 179.989 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 96' ' ' THR . . . . . 0.695 ' O ' HG22 ' A' ' 83' ' ' THR . 0.2 OUTLIER -112.25 145.82 39.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 110.436 179.969 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 97' ' ' PHE . . . . . 0.549 ' HA ' HG22 ' A' ' 83' ' ' THR . 4.3 p90 -144.12 138.32 28.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.578 1.174 . . . . 0.0 110.998 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 98' ' ' LYS . . . . . . . . . . . . . 2.5 tmtt? 54.36 27.27 7.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.266 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 15.1 t30 71.64 12.25 6.4 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.62 1.2 . . . . 0.0 109.286 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 100' ' ' ILE . . . . . 0.739 HD11 HD13 ' A' ' 117' ' ' LEU . 86.0 mt -99.98 133.32 43.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.556 1.16 . . . . 0.0 109.362 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.31 122.53 29.03 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.507 1.129 . . . . 0.0 109.268 -179.96 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 12.0 t -121.22 146.31 46.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.961 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 70.6 t -114.26 121.11 65.73 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.411 0 O-C-N 124.384 1.052 . . . . 0.0 109.265 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -113.57 139.16 49.23 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 110.438 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 105' ' ' GLU . . . . . 0.447 ' CG ' ' HB ' ' A' ' 112' ' ' THR . 4.9 pt-20 -145.81 150.15 35.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 110.379 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 18.3 mt -105.15 118.94 37.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 2.1 t30 -140.27 110.64 6.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 0.0 109.248 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 43.12 -122.45 3.57 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.491 1.119 . . . . 0.0 110.997 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 69.7 m-20 -104.49 17.45 24.11 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.453 0.737 . . . . 0.0 109.293 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 110' ' ' ILE . . . . . . . . . . . . . 29.2 mt -118.95 148.45 21.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.568 1.168 . . . . 0.0 109.366 179.936 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 111' ' ' ILE . . . . . 0.476 HG22 ' CE2' ' A' ' 9' ' ' TYR . 1.2 tt -130.77 124.91 57.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.148 . . . . 0.0 109.306 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 112' ' ' THR . . . . . 0.447 ' HB ' ' CG ' ' A' ' 105' ' ' GLU . 22.9 m -101.66 115.79 31.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 110.418 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 12.6 t-20 -120.97 129.88 53.61 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -108.3 153.58 23.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.442 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -146.3 150.67 36.19 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.474 1.109 . . . . 0.0 111.027 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 1.2 t -142.22 115.15 8.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.587 1.179 . . . . 0.0 110.372 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 117' ' ' LEU . . . . . 0.739 HD13 HD11 ' A' ' 100' ' ' ILE . 33.1 tp -144.57 138.91 27.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.101 . . . . 0.0 109.316 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 52.46 34.28 41.82 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.463 1.102 . . . . 0.0 110.987 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 119' ' ' ASP . . . . . . . . . . . . . 34.9 t0 68.99 10.27 7.84 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.447 0.733 . . . . 0.0 109.274 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 120' ' ' ILE . . . . . . . . . . . . . 9.3 mt -107.06 119.47 56.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.564 1.165 . . . . 0.0 109.358 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 6.5 p -99.13 131.98 45.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 109.305 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 122' ' ' PHE . . . . . 0.594 ' CD2' ' O ' ' A' ' 15' ' ' GLU . 1.9 t80 -117.89 151.72 36.83 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.445 1.091 . . . . 0.0 110.994 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 1.1 tttp -132.65 155.29 49.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 109.271 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 124' ' ' ARG . . . . . 0.569 ' HB3' ' CE1' ' A' ' 122' ' ' PHE . 8.5 ptm180 -156.45 148.9 23.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.123 . . . . 0.0 110.319 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 13.7 mm -133.5 140.29 47.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.456 1.098 . . . . 0.0 109.277 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 37.5 p -132.7 168.69 17.86 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.484 1.115 . . . . 0.0 109.964 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -152.75 153.82 33.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.277 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 24.9 ttm180 -68.54 122.56 18.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 110.332 179.902 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 129' ' ' ILE . . . . . . . . . . . . . 78.3 mt . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.335 -179.986 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 5.3 t . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.988 -0.375 . . . . 0.0 109.988 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -131.8 153.48 20.5 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.459 1.099 . . . . 0.0 110.98 -179.937 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -102.34 136.03 42.89 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 0.776 . . . . 0.0 109.297 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 9' ' ' TYR . . . . . 0.58 ' O ' HG13 ' A' ' 40' ' ' VAL . 81.8 m-85 -138.05 144.67 41.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 110.97 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 10' ' ' GLN . . . . . 0.518 ' HA ' HG22 ' A' ' 40' ' ' VAL . 2.7 tt0 -112.14 129.74 56.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 0.0 110.29 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.686 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.8 OUTLIER -55.83 148.91 15.75 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.491 1.119 . . . . 0.0 109.308 179.942 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 12.8 mm-40 -145.87 -59.65 0.32 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.295 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 16.7 m -95.26 126.34 40.51 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 110.015 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 13.9 pm0 -142.16 150.26 40.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 110.275 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 8.3 mm-40 -127.34 116.71 20.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 0.0 110.339 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.9 m-80 45.28 66.9 0.81 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 109.25 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 17' ' ' PHE . . . . . 0.484 ' HA ' ' CE2' ' A' ' 122' ' ' PHE . 40.2 p90 -77.73 -37.83 48.47 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 111.021 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.443 ' N ' ' CD1' ' A' ' 17' ' ' PHE . 3.4 pt-20 -68.23 -23.08 64.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.451 1.095 . . . . 0.0 110.275 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 19' ' ' ALA . . . . . 0.589 ' HB1' HG21 ' A' ' 120' ' ' ILE . . . -53.26 -40.0 64.29 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.495 1.122 . . . . 0.0 109.263 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 12.1 t80 -64.99 -33.63 76.52 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.537 1.148 . . . . 0.0 111.008 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 21' ' ' MET . . . . . 0.923 ' HG2' HD22 ' A' ' 26' ' ' LEU . 2.6 mtt -76.26 -41.18 49.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 111.015 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 7.0 mttm -65.33 -28.43 69.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 109.281 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -60.25 -47.52 85.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.86 HD11 HD12 ' A' ' 26' ' ' LEU . 0.7 OUTLIER -82.69 -24.64 8.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.448 1.092 . . . . 0.0 109.327 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 96.76 59.6 1.0 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.493 1.12 . . . . 0.0 110.994 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.923 HD22 ' HG2' ' A' ' 21' ' ' MET . 0.1 OUTLIER -91.3 150.41 41.38 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.544 0.79 . . . . 0.0 109.306 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 27' ' ' PRO . . . . . 0.495 ' O ' HD12 ' A' ' 31' ' ' ILE . 18.3 Cg_endo -74.99 168.83 23.97 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.508 1.794 . . . . 0.0 111.022 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -74.84 -33.68 62.18 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 110.254 -179.951 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -60.67 -48.34 82.24 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.13 . . . . 0.0 110.302 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 49.3 mt -71.67 -36.43 70.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 109.351 179.905 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.495 HD12 ' O ' ' A' ' 27' ' ' PRO . 47.5 mt -66.19 -43.72 91.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 109.333 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 6.7 tt0 -69.3 -26.65 64.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 0.0 110.304 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 33' ' ' LYS . . . . . 0.44 ' O ' ' N ' ' A' ' 36' ' ' ASP . 1.4 tttt -71.51 -52.19 19.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.118 . . . . 0.0 109.353 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -43.59 -60.73 3.16 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.515 1.134 . . . . 0.0 110.973 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 5.4 ptmt -55.88 -25.25 41.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 0.781 . . . . 0.0 109.314 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 36' ' ' ASP . . . . . 0.44 ' N ' ' O ' ' A' ' 33' ' ' LYS . 1.4 t0 -75.92 -9.95 59.02 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.503 1.127 . . . . 0.0 109.202 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 21.1 mt -118.91 123.04 70.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.433 1.083 . . . . 0.0 109.312 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 38' ' ' LYS . . . . . 0.55 ' O ' HG23 ' A' ' 40' ' ' VAL . 4.2 mttt -74.24 84.21 1.88 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 109.249 -179.942 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -49.65 129.79 25.96 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.432 1.082 . . . . 0.0 110.985 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 40' ' ' VAL . . . . . 0.58 HG13 ' O ' ' A' ' 9' ' ' TYR . 54.1 t -128.94 151.12 35.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.464 0.744 . . . . 0.0 109.322 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 15.9 p -131.32 110.29 10.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.566 1.166 . . . . 0.0 109.973 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 14.2 mt-10 -94.51 133.53 38.02 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.531 1.145 . . . . 0.0 110.302 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 43' ' ' ILE . . . . . . . . . . . . . 7.4 mt -107.73 127.71 63.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.564 1.165 . . . . 0.0 109.313 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 44' ' ' VAL . . . . . 0.51 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 61.2 t -116.97 131.86 68.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.113 . . . . 0.0 109.298 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 9.9 tm0? -134.97 132.86 38.88 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 110.263 -179.941 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 46' ' ' ASN . . . . . 0.443 ' O ' ' N ' ' A' ' 49' ' ' HIS . 19.1 m-20 -162.89 139.62 7.52 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.51 1.131 . . . . 0.0 109.261 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.468 ' O ' ' CB ' ' A' ' 48' ' ' LYS . . . 40.43 34.98 0.73 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.546 1.154 . . . . 0.0 111.012 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 48' ' ' LYS . . . . . 0.576 ' O ' ' CE1' ' A' ' 50' ' ' PHE . 0.0 OUTLIER 86.38 -40.61 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.483 0.755 . . . . 0.0 109.354 -179.936 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 49' ' ' HIS . . . . . 0.779 ' ND1' HG23 ' A' ' 66' ' ' THR . 2.1 m-70 -70.24 132.83 46.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 109.567 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 50' ' ' PHE . . . . . 0.576 ' CE1' ' O ' ' A' ' 48' ' ' LYS . 34.7 m-85 -105.68 153.5 21.75 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 111.024 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 51' ' ' LYS . . . . . 0.51 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 2.4 ttmt -112.74 138.88 48.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 109.306 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 50.1 m-85 -109.8 147.67 32.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.424 1.078 . . . . 0.0 111.019 -179.938 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 99.4 m -136.96 139.54 41.57 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.463 1.102 . . . . 0.0 110.423 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 54' ' ' ILE . . . . . 0.506 ' O ' HG13 ' A' ' 60' ' ' VAL . 44.2 mm -108.89 122.29 63.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.442 1.089 . . . . 0.0 109.348 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 55' ' ' THR . . . . . 0.636 ' O ' HG22 ' A' ' 55' ' ' THR . 9.9 m -110.16 48.23 0.91 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.497 1.123 . . . . 0.0 110.438 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -88.06 97.61 11.07 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.552 1.158 . . . . 0.0 109.306 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 56.32 -106.9 0.73 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.511 1.132 . . . . 0.0 110.965 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -111.98 -2.02 15.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.442 0.731 . . . . 0.0 110.006 -179.935 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -87.85 123.05 32.22 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.506 HG13 ' O ' ' A' ' 54' ' ' ILE . 0.0 OUTLIER -128.56 153.27 37.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.318 179.995 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 96.3 mt -138.29 133.36 43.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.543 1.152 . . . . 0.0 109.293 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -120.32 118.6 30.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.258 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 29.8 p-10 -156.41 157.35 35.43 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.504 1.128 . . . . 0.0 109.268 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 64' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -111.6 149.71 31.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.442 1.089 . . . . 0.0 110.259 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 65' ' ' PHE . . . . . 0.596 ' CE1' ' O ' ' A' ' 66' ' ' THR . 7.6 t80 -136.69 154.73 50.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.431 1.082 . . . . 0.0 110.991 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 66' ' ' THR . . . . . 0.779 HG23 ' ND1' ' A' ' 49' ' ' HIS . 25.4 m -116.64 152.34 34.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.131 . . . . 0.0 110.389 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 67' ' ' VAL . . . . . 0.471 ' O ' ' N ' ' A' ' 69' ' ' GLU . 1.2 p -66.84 161.58 3.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 109.29 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 68' ' ' GLY . . . . . 0.441 ' N ' ' CG2' ' A' ' 67' ' ' VAL . . . 38.01 29.09 0.05 OUTLIER Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.507 1.13 . . . . 0.0 110.967 179.943 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 69' ' ' GLU . . . . . 0.471 ' N ' ' O ' ' A' ' 67' ' ' VAL . 2.7 tt0 -125.26 135.62 52.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 0.767 . . . . 0.0 110.351 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 70' ' ' GLU . . . . . 0.425 ' CA ' HG23 ' A' ' 84' ' ' VAL . 3.1 tt0 -94.47 107.96 19.91 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.477 1.11 . . . . 0.0 110.315 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 71' ' ' CYS . . . . . 0.403 ' O ' ' HA ' ' A' ' 82' ' ' LYS . 26.1 m -109.81 178.49 4.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 108.31 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 72' ' ' GLU . . . . . 0.408 ' HA ' ' O ' ' A' ' 81' ' ' VAL . 15.0 pt-20 -122.28 129.7 52.45 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.485 1.115 . . . . 0.0 110.315 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 3.1 pp -125.42 134.51 52.1 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.554 1.159 . . . . 0.0 109.242 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -76.09 115.0 15.38 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.517 1.136 . . . . 0.0 110.322 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 75' ' ' THR . . . . . . . . . . . . . 71.6 p -58.92 -168.04 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.507 1.13 . . . . 0.0 110.471 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 1.1 ptt? -98.33 -10.96 23.04 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 110.99 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 22.7 m -97.13 3.23 51.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.456 1.097 . . . . 0.0 110.375 -179.944 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 82.07 60.68 2.12 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.431 1.082 . . . . 0.0 111.025 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -146.62 140.11 25.79 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.406 0.709 . . . . 0.0 110.313 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 7.1 pttm -105.23 112.94 26.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.288 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.654 HG21 ' HD2' ' A' ' 98' ' ' LYS . 1.1 m -120.69 152.19 23.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.533 1.145 . . . . 0.0 109.277 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 82' ' ' LYS . . . . . 0.403 ' HA ' ' O ' ' A' ' 71' ' ' CYS . 0.0 OUTLIER -93.29 113.32 25.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 109.266 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 2.6 m -104.73 151.33 23.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.128 . . . . 0.0 110.43 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 84' ' ' VAL . . . . . 0.425 HG23 ' CA ' ' A' ' 70' ' ' GLU . 0.5 OUTLIER -139.49 132.6 37.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.265 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 85' ' ' VAL . . . . . . . . . . . . . 21.9 t -106.36 124.89 62.05 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.445 1.091 . . . . 0.0 109.288 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 86' ' ' GLN . . . . . 0.414 ' N ' ' O ' ' A' ' 94' ' ' VAL . 2.8 tt0 -112.95 140.12 48.03 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.473 1.108 . . . . 0.0 110.303 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 87' ' ' LEU . . . . . 0.684 ' C ' HD12 ' A' ' 87' ' ' LEU . 0.2 OUTLIER -108.75 121.65 45.51 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.551 1.157 . . . . 0.0 109.261 -179.944 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -146.3 100.05 3.31 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.575 1.172 . . . . 0.0 110.328 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 131.75 -150.16 19.48 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.509 1.131 . . . . 0.0 110.976 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -110.25 -17.88 13.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 0.741 . . . . 0.0 109.327 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 3.9 p-10 -165.53 49.93 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 109.3 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 5.8 tttt -137.66 131.37 31.37 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.482 1.114 . . . . 0.0 109.322 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 8.7 mt -122.71 137.18 54.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.115 . . . . 0.0 109.284 -179.936 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 94' ' ' VAL . . . . . 0.414 ' O ' ' N ' ' A' ' 86' ' ' GLN . 12.2 t -118.33 117.07 53.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 109.252 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -134.12 147.32 50.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 0.0 110.398 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 96' ' ' THR . . . . . 0.429 HG23 ' O ' ' A' ' 100' ' ' ILE . 1.4 m -134.27 155.78 49.59 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.539 1.149 . . . . 0.0 110.435 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 97' ' ' PHE . . . . . 0.571 ' CD2' ' HB ' ' A' ' 100' ' ' ILE . 0.1 OUTLIER -143.29 124.19 14.31 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.553 1.158 . . . . 0.0 110.908 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 98' ' ' LYS . . . . . 0.654 ' HD2' HG21 ' A' ' 81' ' ' VAL . 0.0 OUTLIER 64.03 -79.74 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.133 . . . . 0.0 109.284 179.918 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 99' ' ' ASN . . . . . 0.437 ' N ' ' O ' ' A' ' 97' ' ' PHE . 0.6 OUTLIER -160.92 27.5 0.14 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.551 1.157 . . . . 0.0 109.329 179.96 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 100' ' ' ILE . . . . . 0.571 ' HB ' ' CD2' ' A' ' 97' ' ' PHE . 90.4 mt -103.44 126.91 57.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 109.291 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 1.1 pttp -84.78 122.78 29.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 109.275 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 102' ' ' SER . . . . . 0.435 ' HB2' ' CE1' ' A' ' 97' ' ' PHE . 0.2 OUTLIER -120.95 156.58 31.78 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.49 1.119 . . . . 0.0 109.992 179.988 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 103' ' ' VAL . . . . . 0.406 ' N ' ' OG1' ' A' ' 114' ' ' THR . 41.7 t -145.49 121.0 3.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.106 . . . . 0.0 109.258 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -105.59 139.09 40.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 110.392 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -145.48 131.2 18.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.147 . . . . 0.0 110.352 179.915 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -98.02 120.17 37.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.125 . . . . 0.0 109.347 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 2.2 t30 -138.02 109.69 7.07 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.543 1.152 . . . . 0.0 109.284 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 50.88 -126.32 25.72 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.55 1.156 . . . . 0.0 110.992 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -104.57 23.5 13.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 0.755 . . . . 0.0 109.299 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 110' ' ' ILE . . . . . . . . . . . . . 4.3 mt -122.64 145.66 29.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.11 . . . . 0.0 109.285 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 13.4 tt -133.09 129.57 57.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 109.344 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 5.0 m -113.12 134.69 54.43 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.535 1.147 . . . . 0.0 110.426 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 5.2 t-20 -121.43 130.11 53.39 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.119 . . . . 0.0 109.28 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 114' ' ' THR . . . . . 0.406 ' OG1' ' N ' ' A' ' 103' ' ' VAL . 18.9 p -99.58 126.01 45.48 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.498 1.124 . . . . 0.0 110.407 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 5.4 mtt -145.79 124.62 12.66 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.533 1.146 . . . . 0.0 111.038 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 6.8 t -111.27 117.73 33.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.095 . . . . 0.0 110.39 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 117' ' ' LEU . . . . . 0.477 HD22 ' HA ' ' A' ' 117' ' ' LEU . 0.2 OUTLIER -142.72 114.66 8.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.435 1.084 . . . . 0.0 109.323 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 81.09 26.95 51.46 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.447 1.092 . . . . 0.0 111.036 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 119' ' ' ASP . . . . . . . . . . . . . 1.9 t0 74.66 8.91 4.28 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.545 0.791 . . . . 0.0 109.304 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 120' ' ' ILE . . . . . 0.589 HG21 ' HB1' ' A' ' 19' ' ' ALA . 23.0 mt -114.96 121.38 66.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.482 1.114 . . . . 0.0 109.266 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 121' ' ' VAL . . . . . 0.408 ' O ' HG13 ' A' ' 121' ' ' VAL . 6.0 p -100.92 121.17 51.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.562 1.163 . . . . 0.0 109.259 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 122' ' ' PHE . . . . . 0.484 ' CE2' ' HA ' ' A' ' 17' ' ' PHE . 3.2 t80 -112.12 150.51 30.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 110.986 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -128.52 151.73 49.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.444 1.09 . . . . 0.0 109.31 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -118.0 128.42 54.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 110.252 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 125' ' ' ILE . . . . . 0.421 ' N ' HD12 ' A' ' 125' ' ' ILE . 5.2 mp -119.2 136.46 56.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.557 1.161 . . . . 0.0 109.356 179.906 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 1.2 m -144.38 153.98 42.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.991 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.45 166.52 14.01 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.476 1.11 . . . . 0.0 109.313 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 128' ' ' ARG . . . . . 0.408 ' O ' ' C ' ' A' ' 129' ' ' ILE . 1.6 ttt180 -64.71 99.37 0.32 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 110.363 179.948 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 129' ' ' ILE . . . . . 0.408 ' C ' ' O ' ' A' ' 128' ' ' ARG . 3.2 mm . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 0.0 109.291 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.973 -0.38 . . . . 0.0 109.973 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' GLY . . . . . 0.433 ' HA3' HD11 ' A' ' 43' ' ' ILE . . . -99.51 175.54 28.08 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.471 1.107 . . . . 0.0 111.045 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 7.9 mtpt -136.69 133.36 36.06 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.598 0.822 . . . . 0.0 109.246 -179.949 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' TYR . . . . . 0.682 ' CE2' HD11 ' A' ' 111' ' ' ILE . 72.7 m-85 -128.74 150.3 50.34 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.55 1.156 . . . . 0.0 110.999 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -128.51 137.01 51.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 110.33 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.777 ' O ' HD22 ' A' ' 11' ' ' LEU . 0.0 OUTLIER -44.29 131.47 6.2 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.197 -179.96 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.5 mm-40 -110.23 -75.37 0.62 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.464 1.102 . . . . 0.0 110.25 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 4.1 m -133.14 151.2 52.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 110.018 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.4 pm0 -141.93 152.79 43.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 110.264 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -118.47 118.16 30.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 110.257 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 4.7 m120 40.16 63.95 0.99 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 0.0 109.253 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 17' ' ' PHE . . . . . 0.56 ' CD1' ' N ' ' A' ' 18' ' ' GLU . 45.7 p90 -72.74 -47.19 49.0 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.477 1.111 . . . . 0.0 111.032 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.56 ' N ' ' CD1' ' A' ' 17' ' ' PHE . 1.5 mt-10 -52.71 -44.07 66.09 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.488 1.118 . . . . 0.0 110.318 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -49.58 -45.41 47.83 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.489 1.118 . . . . 0.0 109.271 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 28.4 t80 -65.23 -21.92 66.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 111.027 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 21' ' ' MET . . . . . 0.403 ' HB3' ' CB ' ' A' ' 26' ' ' LEU . 7.3 mmt -88.8 -39.1 14.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.55 1.156 . . . . 0.0 111.015 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 9.0 mttt -68.43 -23.5 64.62 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 109.294 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -59.58 -41.64 90.7 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.442 1.089 . . . . 0.0 109.311 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.768 HD11 ' CD2' ' A' ' 26' ' ' LEU . 7.0 pt -85.5 -23.89 7.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.546 1.154 . . . . 0.0 109.253 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 104.37 52.92 0.85 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.529 1.143 . . . . 0.0 110.961 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.768 ' CD2' HD11 ' A' ' 24' ' ' ILE . 0.2 OUTLIER -81.35 135.0 50.77 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.452 0.736 . . . . 0.0 109.252 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 27' ' ' PRO . . . . . 0.766 ' HD2' HD13 ' A' ' 26' ' ' LEU . 18.3 Cg_endo -74.94 172.55 16.12 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.483 1.78 . . . . 0.0 111.008 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 17.6 pt-20 -77.93 -40.48 39.51 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.403 1.065 . . . . 0.0 110.333 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -58.96 -39.7 82.49 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 110.339 179.938 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.587 HD12 ' CG ' ' A' ' 27' ' ' PRO . 19.1 mt -71.67 -46.39 59.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.154 . . . . 0.0 109.277 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.449 HG21 ' HG2' ' A' ' 18' ' ' GLU . 74.5 mt -62.9 -44.41 99.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 109.247 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 23.8 mm-40 -66.29 -26.88 67.53 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.475 1.109 . . . . 0.0 110.313 -179.956 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.6 mttt -77.09 -52.86 8.58 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.535 1.147 . . . . 0.0 109.332 179.938 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -59.23 -42.04 97.05 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.47 1.106 . . . . 0.0 110.995 -179.943 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 3.7 tttm -60.66 -25.92 66.7 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 0.757 . . . . 0.0 109.304 179.957 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -85.6 -8.92 57.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.367 179.939 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 5.3 mm -114.73 113.15 42.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.557 1.161 . . . . 0.0 109.325 179.938 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 38' ' ' LYS . . . . . 0.864 ' O ' HG23 ' A' ' 40' ' ' VAL . 0.0 OUTLIER -58.89 105.57 0.33 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 109.268 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -47.14 102.92 0.05 OUTLIER Glycine 0 CA--C 1.531 1.079 0 O-C-N 124.49 1.119 . . . . 0.0 110.98 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 40' ' ' VAL . . . . . 0.864 HG23 ' O ' ' A' ' 38' ' ' LYS . 84.0 t -108.02 140.44 26.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.529 0.782 . . . . 0.0 109.308 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -136.98 108.0 6.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.595 1.184 . . . . 0.0 109.979 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 43.8 mt-10 -90.35 139.68 30.43 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.571 1.169 . . . . 0.0 110.273 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 43' ' ' ILE . . . . . 0.433 HD11 ' HA3' ' A' ' 7' ' ' GLY . 1.7 pt -105.87 122.16 59.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 109.269 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 44' ' ' VAL . . . . . 0.491 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 23.0 t -115.28 125.48 72.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 0.0 109.315 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -134.18 128.74 34.63 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.495 1.122 . . . . 0.0 110.265 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 5.5 t30 -144.14 69.62 1.28 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 109.338 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 103.95 -99.71 1.75 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.541 1.151 . . . . 0.0 111.027 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 48' ' ' LYS . . . . . 0.401 ' O ' ' CE1' ' A' ' 50' ' ' PHE . 0.3 OUTLIER -115.86 -37.79 3.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.475 0.75 . . . . 0.0 109.278 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 49' ' ' HIS . . . . . . . . . . . . . 4.8 p80 -84.31 137.29 33.52 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.488 1.117 . . . . 0.0 109.619 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 50' ' ' PHE . . . . . 0.401 ' CE1' ' O ' ' A' ' 48' ' ' LYS . 62.0 m-85 -115.85 147.11 41.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.136 . . . . 0.0 111.05 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 51' ' ' LYS . . . . . 0.491 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 0.0 OUTLIER -99.88 148.57 24.31 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.502 1.126 . . . . 0.0 109.317 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 32.9 m-85 -131.51 155.87 46.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.153 . . . . 0.0 111.002 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 11.9 m -137.09 142.57 42.36 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.51 1.131 . . . . 0.0 110.36 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 54' ' ' ILE . . . . . 0.553 ' O ' HG13 ' A' ' 60' ' ' VAL . 6.7 mm -110.3 122.67 65.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.459 1.099 . . . . 0.0 109.328 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 3.9 m -112.78 74.29 0.86 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 110.395 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 56' ' ' ALA . . . . . 0.404 ' O ' ' C ' ' A' ' 57' ' ' GLY . . . -89.86 -165.3 1.31 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.541 1.151 . . . . 0.0 109.359 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 57' ' ' GLY . . . . . 0.404 ' C ' ' O ' ' A' ' 56' ' ' ALA . . . -37.77 -72.32 0.18 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.538 1.149 . . . . 0.0 110.967 -179.944 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 97.0 p -150.54 63.65 0.94 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.541 0.789 . . . . 0.0 110.015 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 17.4 ptmt -166.98 141.89 4.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 0.0 109.373 179.944 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.553 HG13 ' O ' ' A' ' 54' ' ' ILE . 0.0 OUTLIER -126.88 153.48 35.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 109.278 -179.973 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 62.5 mt -130.61 131.89 64.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.271 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 11.2 pt20 -111.88 118.71 36.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 110.296 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 11.4 p-10 -156.55 142.38 17.88 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.429 1.081 . . . . 0.0 109.28 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 64' ' ' GLU . . . . . 0.424 ' HG2' ' CG ' ' A' ' 51' ' ' LYS . 27.2 mt-10 -109.86 145.03 37.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 110.277 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 65' ' ' PHE . . . . . 0.573 ' CE1' HG23 ' A' ' 85' ' ' VAL . 3.1 t80 -132.55 147.07 52.35 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.456 1.097 . . . . 0.0 110.986 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 1.4 t -120.65 149.85 41.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.122 . . . . 0.0 110.408 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 67' ' ' VAL . . . . . 0.642 HG13 HG12 ' A' ' 85' ' ' VAL . 3.9 t -92.49 161.33 2.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.601 1.188 . . . . 0.0 109.313 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 96.67 -34.9 4.7 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.482 1.113 . . . . 0.0 110.917 179.913 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 9.8 pt-20 -124.28 167.15 14.71 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.52 0.777 . . . . 0.0 110.234 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 16.2 pt-20 -97.68 131.81 43.89 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.478 1.111 . . . . 0.0 110.262 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 71' ' ' CYS . . . . . 0.486 ' HB2' ' CE2' ' A' ' 65' ' ' PHE . 84.7 m -118.76 157.13 28.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.125 . . . . 0.0 108.277 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 18.0 tt0 -109.34 119.53 39.75 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.474 1.109 . . . . 0.0 110.39 179.924 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 1.8 pt? -125.46 150.09 47.65 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 109.304 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 74' ' ' GLU . . . . . 0.407 ' HA ' ' O ' ' A' ' 79' ' ' GLU . 0.5 OUTLIER -76.73 116.93 17.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 0.0 110.28 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 75' ' ' THR . . . . . 0.468 HG22 ' N ' ' A' ' 76' ' ' MET . 91.1 m -73.26 172.66 10.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 110.436 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 76' ' ' MET . . . . . 0.468 ' N ' HG22 ' A' ' 75' ' ' THR . 2.8 ptm -81.53 0.87 36.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 111.043 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -94.29 0.01 55.31 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.528 1.143 . . . . 0.0 110.403 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 77.37 60.34 2.86 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.502 1.126 . . . . 0.0 110.943 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 79' ' ' GLU . . . . . 0.515 ' HG3' HG13 ' A' ' 81' ' ' VAL . 10.6 pt-20 -161.83 179.58 7.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 0.754 . . . . 0.0 110.288 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 80' ' ' LYS . . . . . 0.403 ' CG ' ' HG3' ' A' ' 74' ' ' GLU . 9.7 mtmt -125.47 113.9 18.11 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.11 . . . . 0.0 109.285 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.515 HG13 ' HG3' ' A' ' 79' ' ' GLU . 22.9 m -120.82 145.39 27.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.317 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.87 111.08 23.22 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.434 1.084 . . . . 0.0 109.343 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 83' ' ' THR . . . . . 0.47 HG23 ' CZ ' ' A' ' 65' ' ' PHE . 0.0 OUTLIER -105.86 154.76 20.09 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.104 . . . . 0.0 110.434 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 3.9 p -122.28 132.34 71.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.27 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 85' ' ' VAL . . . . . 0.642 HG12 HG13 ' A' ' 67' ' ' VAL . 61.8 t -102.15 124.63 56.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 109.301 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 4.3 tt0 -114.98 153.65 30.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.518 1.137 . . . . 0.0 110.315 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 87' ' ' LEU . . . . . 0.755 ' C ' HD12 ' A' ' 87' ' ' LEU . 0.2 OUTLIER -123.04 129.74 51.88 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.499 1.125 . . . . 0.0 109.265 -179.932 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -147.93 95.26 2.46 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.55 1.156 . . . . 0.0 110.328 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 133.0 -144.42 16.35 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.45 1.094 . . . . 0.0 111.055 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -106.28 -37.72 6.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.554 0.796 . . . . 0.0 109.287 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 53.0 m-20 -147.58 55.53 1.08 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.591 1.182 . . . . 0.0 109.26 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 4.5 tttt -135.73 129.25 32.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.304 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 1.2 mt -121.28 139.17 53.76 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.508 1.13 . . . . 0.0 109.251 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 22.0 t -123.71 117.17 50.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.115 . . . . 0.0 109.31 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -133.63 148.08 51.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 110.417 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 96' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -122.48 154.4 37.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 110.441 179.91 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 97' ' ' PHE . . . . . 0.567 ' CD1' ' C ' ' A' ' 97' ' ' PHE . 0.1 OUTLIER -143.31 107.28 4.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 111.005 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 98' ' ' LYS . . . . . 0.454 ' HB2' ' CE1' ' A' ' 97' ' ' PHE . 0.0 OUTLIER 68.12 -141.87 0.11 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 -179.966 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 5.6 t30 -87.72 14.59 8.26 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 100' ' ' ILE . . . . . 0.636 HG23 ' O ' ' A' ' 116' ' ' THR . 8.5 mt -100.23 135.4 36.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.312 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 101' ' ' LYS . . . . . 0.405 ' O ' ' CG ' ' A' ' 101' ' ' LYS . 0.1 OUTLIER -107.65 118.58 37.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.394 1.059 . . . . 0.0 109.353 179.978 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 7.9 p -121.21 153.67 37.28 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.534 1.146 . . . . 0.0 110.014 -179.946 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 39.6 t -134.62 121.15 34.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.107 . . . . 0.0 109.304 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -105.26 138.97 40.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.458 1.099 . . . . 0.0 110.404 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 3.6 tt0 -145.71 129.79 17.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.102 . . . . 0.0 110.306 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -106.12 120.39 41.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.532 1.145 . . . . 0.0 109.219 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -140.2 122.53 15.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.34 179.946 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 51.13 -105.57 0.21 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.499 1.124 . . . . 0.0 111.016 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 109' ' ' ASP . . . . . 0.413 ' H ' HD12 ' A' ' 110' ' ' ILE . 0.8 OUTLIER -127.0 15.04 7.38 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.523 0.778 . . . . 0.0 109.336 179.971 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 110' ' ' ILE . . . . . 0.589 ' N ' HD12 ' A' ' 110' ' ' ILE . 4.4 mp -112.3 146.62 16.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.487 1.117 . . . . 0.0 109.36 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 111' ' ' ILE . . . . . 0.682 HD11 ' CE2' ' A' ' 9' ' ' TYR . 42.2 mt -125.66 125.03 67.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.119 . . . . 0.0 109.289 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 22.8 m -109.12 112.77 25.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.561 1.163 . . . . 0.0 110.378 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 8.7 m-20 -129.81 130.1 44.88 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.615 1.197 . . . . 0.0 109.249 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -111.7 153.41 26.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 110.419 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 7.5 mmt -146.16 136.32 23.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.454 1.096 . . . . 0.0 111.037 -179.945 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 116' ' ' THR . . . . . 0.636 ' O ' HG23 ' A' ' 100' ' ' ILE . 1.4 t -120.39 115.18 23.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 110.394 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 117' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -144.41 141.88 29.95 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 49.28 41.36 31.36 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.538 1.149 . . . . 0.0 111.002 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 119' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER 58.2 24.01 10.92 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.479 0.752 . . . . 0.0 109.252 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 120' ' ' ILE . . . . . 0.675 ' CG2' ' CZ ' ' A' ' 122' ' ' PHE . 14.8 mt -122.83 119.62 58.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.569 1.168 . . . . 0.0 109.327 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 9.5 p -115.88 131.04 69.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.597 1.185 . . . . 0.0 109.27 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 122' ' ' PHE . . . . . 0.675 ' CZ ' ' CG2' ' A' ' 120' ' ' ILE . 20.4 m-85 -127.35 165.77 19.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.52 1.137 . . . . 0.0 110.996 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 62.0 pttt -124.85 146.12 49.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 0.0 109.278 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 12.8 ptp180 -132.26 138.97 48.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 110.299 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 17.4 mt -117.32 140.68 39.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.46 1.1 . . . . 0.0 109.263 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -136.02 164.24 28.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.413 1.071 . . . . 0.0 109.995 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 23.2 tttt -149.22 143.84 26.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 109.257 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 43.0 ttt180 -64.17 97.55 0.19 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 110.256 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 129' ' ' ILE . . . . . . . . . . . . . 71.9 mt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.117 . . . . 0.0 109.286 179.954 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 28.5 t . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.012 -0.366 . . . . 0.0 110.012 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -141.27 -143.69 4.3 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.505 1.128 . . . . 0.0 110.998 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 8' ' ' LYS . . . . . 0.62 ' HB3' HG21 ' A' ' 129' ' ' ILE . 0.0 OUTLIER -123.39 153.47 40.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 0.764 . . . . 0.0 109.288 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 9' ' ' TYR . . . . . 0.568 ' CE1' ' HB3' ' A' ' 126' ' ' SER . 0.5 OUTLIER -132.81 139.34 47.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.525 1.141 . . . . 0.0 111.034 -179.991 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 10' ' ' GLN . . . . . 0.499 ' N ' ' CD1' ' A' ' 9' ' ' TYR . 2.1 tt0 -130.95 132.86 45.33 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.428 1.08 . . . . 0.0 110.352 -179.928 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.562 HD13 ' N ' ' A' ' 12' ' ' GLN . 0.7 OUTLIER -52.58 114.32 1.35 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.475 1.11 . . . . 0.0 109.282 179.976 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.562 ' N ' HD13 ' A' ' 11' ' ' LEU . 0.0 OUTLIER -92.33 -58.29 2.42 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.597 1.185 . . . . 0.0 110.288 179.962 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -147.88 168.57 21.89 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.492 1.12 . . . . 0.0 109.953 -179.927 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -146.52 145.88 30.31 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.565 1.166 . . . . 0.0 110.289 -179.95 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 14.2 tt0 -127.36 125.22 40.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.319 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 16' ' ' ASN . . . . . 0.573 ' HB3' ' HB3' ' A' ' 19' ' ' ALA . 1.6 m-80 45.6 41.4 7.02 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.126 . . . . 0.0 109.275 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 17' ' ' PHE . . . . . 0.584 ' CD1' ' N ' ' A' ' 18' ' ' GLU . 49.9 p90 -64.36 -46.99 81.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 110.971 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.584 ' N ' ' CD1' ' A' ' 17' ' ' PHE . 3.3 pt-20 -72.94 -20.26 61.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 110.303 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 19' ' ' ALA . . . . . 0.573 ' HB3' ' HB3' ' A' ' 16' ' ' ASN . . . -66.92 -36.64 82.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.131 . . . . 0.0 109.341 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 41.1 t80 -64.75 -24.33 67.53 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 110.97 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 21' ' ' MET . . . . . 0.618 ' HG2' HD23 ' A' ' 26' ' ' LEU . 0.0 OUTLIER -85.35 -34.62 21.77 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.511 1.132 . . . . 0.0 111.021 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 13.1 mmtt -69.66 -27.69 65.24 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.478 1.111 . . . . 0.0 109.247 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -58.28 -48.01 81.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.569 1.168 . . . . 0.0 109.287 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.618 HD11 HD13 ' A' ' 26' ' ' LEU . 2.8 pt -80.55 -22.16 11.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.406 1.066 . . . . 0.0 109.306 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 96.13 55.5 1.28 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.508 1.13 . . . . 0.0 111.036 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.618 HD23 ' HG2' ' A' ' 21' ' ' MET . 1.2 tp -91.82 142.89 27.05 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.522 0.778 . . . . 0.0 109.351 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 27' ' ' PRO . . . . . 0.43 ' O ' ' CG1' ' A' ' 31' ' ' ILE . 18.2 Cg_endo -75.03 172.45 16.35 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.489 1.784 . . . . 0.0 110.953 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 16.8 pt-20 -69.39 -25.3 64.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 0.0 110.345 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -58.98 -48.77 80.36 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.449 1.093 . . . . 0.0 110.276 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.427 HD12 ' HD2' ' A' ' 27' ' ' PRO . 14.7 mt -72.23 -34.91 68.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 109.324 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.43 ' CG1' ' O ' ' A' ' 27' ' ' PRO . 1.2 mm -66.68 -43.96 89.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.438 1.086 . . . . 0.0 109.339 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 2.9 mt-30 -72.91 -26.3 61.36 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.534 1.146 . . . . 0.0 110.294 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 33' ' ' LYS . . . . . 0.581 ' O ' HD12 ' A' ' 37' ' ' ILE . 0.8 OUTLIER -89.41 17.83 5.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 109.276 -179.994 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -137.61 -55.45 0.05 OUTLIER Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.525 1.141 . . . . 0.0 110.987 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 1.8 pttt -63.36 -23.56 67.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 0.755 . . . . 0.0 109.32 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 2.6 t70 -90.08 -5.23 56.78 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.13 . . . . 0.0 109.297 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 37' ' ' ILE . . . . . 0.581 HD12 ' O ' ' A' ' 33' ' ' LYS . 49.3 mt -112.18 116.5 52.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.104 . . . . 0.0 109.295 -179.935 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 38' ' ' LYS . . . . . 0.442 ' CG ' ' HB3' ' A' ' 11' ' ' LEU . 0.6 OUTLIER -62.52 113.76 3.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 109.298 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -53.41 89.24 0.01 OUTLIER Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.469 1.105 . . . . 0.0 110.997 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 40' ' ' VAL . . . . . 0.435 ' N ' ' O ' ' A' ' 38' ' ' LYS . 3.5 t -111.28 130.22 65.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.483 0.755 . . . . 0.0 109.307 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 78.5 p -152.1 145.68 24.94 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.569 1.168 . . . . 0.0 109.991 -179.955 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 -93.77 128.34 39.96 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.537 1.148 . . . . 0.0 110.239 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 43' ' ' ILE . . . . . . . . . . . . . 16.4 mt -97.91 125.04 51.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.546 1.154 . . . . 0.0 109.256 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 44' ' ' VAL . . . . . 0.517 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 13.2 t -113.29 120.9 64.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 109.373 179.9 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 14.7 mt-30 -134.6 121.86 21.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.429 1.081 . . . . 0.0 110.304 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 46' ' ' ASN . . . . . 0.41 ' HB3' ' NE2' ' A' ' 49' ' ' HIS . 5.4 t-20 -142.01 106.27 4.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 109.253 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 62.95 -104.74 0.85 Allowed Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.472 1.108 . . . . 0.0 110.991 179.908 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 48' ' ' LYS . . . . . 0.471 ' O ' HG12 ' A' ' 67' ' ' VAL . 4.9 mmtp -110.9 -28.68 8.26 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.576 0.809 . . . . 0.0 109.342 179.936 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 49' ' ' HIS . . . . . 0.41 ' NE2' ' HB3' ' A' ' 46' ' ' ASN . 7.6 p80 -86.87 133.55 33.61 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.134 . . . . 0.0 109.616 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -127.51 156.07 42.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 1.152 . . . . 0.0 111.022 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 51' ' ' LYS . . . . . 0.517 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 0.2 OUTLIER -118.23 133.75 55.62 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.592 1.183 . . . . 0.0 109.288 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 48.4 t80 -115.62 156.17 26.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 0.0 111.064 179.939 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 18.9 m -137.07 143.01 42.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 110.354 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 3.8 mp -108.01 125.44 64.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.553 1.158 . . . . 0.0 109.289 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 6.1 m -117.22 51.65 1.01 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.504 1.127 . . . . 0.0 110.417 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -85.41 104.61 15.37 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.449 1.093 . . . . 0.0 109.24 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 64.49 -101.42 0.51 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.497 1.123 . . . . 0.0 110.961 179.932 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -138.78 76.25 1.56 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 0.752 . . . . 0.0 110.014 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -173.56 115.82 0.24 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.133 . . . . 0.0 109.268 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -109.17 147.48 13.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.585 1.178 . . . . 0.0 109.318 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 72.9 mt -128.67 132.01 68.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.328 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 62' ' ' GLN . . . . . 0.406 ' OE1' ' N ' ' A' ' 62' ' ' GLN . 8.4 pm0 -103.8 118.55 36.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 1.097 . . . . 0.0 110.31 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 81.8 m-20 -156.31 146.13 21.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.12 . . . . 0.0 109.252 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 64' ' ' GLU . . . . . 0.461 ' CB ' ' HG3' ' A' ' 51' ' ' LYS . 3.7 pt-20 -128.69 136.22 50.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.447 1.092 . . . . 0.0 110.303 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 24.1 p90 -127.52 163.53 23.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 0.0 110.976 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 7.9 m -118.66 139.43 51.53 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.42 1.075 . . . . 0.0 110.416 179.941 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 67' ' ' VAL . . . . . 0.581 HG22 ' N ' ' A' ' 68' ' ' GLY . 7.4 p -75.62 171.21 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 109.322 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 68' ' ' GLY . . . . . 0.581 ' N ' HG22 ' A' ' 67' ' ' VAL . . . 87.9 -39.25 3.12 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.488 1.117 . . . . 0.0 110.988 179.953 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -122.47 168.98 11.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 0.758 . . . . 0.0 110.273 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 70' ' ' GLU . . . . . 0.427 ' CG ' ' HB3' ' A' ' 82' ' ' LYS . 12.8 tt0 -90.3 138.08 31.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 110.337 179.932 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 71' ' ' CYS . . . . . 0.405 ' O ' ' HA ' ' A' ' 82' ' ' LYS . 51.2 m -122.55 166.16 15.26 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.095 . . . . 0.0 108.285 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 72' ' ' GLU . . . . . 0.546 ' O ' HD23 ' A' ' 73' ' ' LEU . 2.4 pt-20 -110.55 130.99 55.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.093 . . . . 0.0 110.332 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 73' ' ' LEU . . . . . 0.546 HD23 ' O ' ' A' ' 72' ' ' GLU . 74.1 mt -139.98 135.9 33.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.408 1.067 . . . . 0.0 109.329 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 30.8 tt0 -81.45 112.31 18.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 110.266 -179.913 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 75' ' ' THR . . . . . . . . . . . . . 10.0 p -86.25 177.16 7.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 110.373 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -88.2 18.0 4.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 110.994 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 45.9 m -85.48 -17.63 35.9 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 110.346 -179.946 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 120.75 -35.02 3.85 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.467 1.105 . . . . 0.0 111.002 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 7.5 pt-20 -113.73 -177.19 3.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 0.743 . . . . 0.0 110.351 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 4.2 pttt -108.88 136.84 47.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.433 1.083 . . . . 0.0 109.316 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 33.8 m -120.83 153.79 24.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 82' ' ' LYS . . . . . 0.427 ' HB3' ' CG ' ' A' ' 70' ' ' GLU . 0.3 OUTLIER -99.54 111.83 24.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.364 179.963 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 2.0 p -100.37 137.75 38.37 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.468 1.105 . . . . 0.0 110.435 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 4.5 p -124.07 131.97 72.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.139 . . . . 0.0 109.255 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 85' ' ' VAL . . . . . 0.588 HG22 ' HB ' ' A' ' 95' ' ' THR . 42.3 t -105.9 128.91 59.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.536 1.148 . . . . 0.0 109.306 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -114.51 159.42 20.38 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.477 1.11 . . . . 0.0 110.287 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 87' ' ' LEU . . . . . 0.572 ' C ' HD12 ' A' ' 87' ' ' LEU . 0.3 OUTLIER -114.45 131.22 56.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.275 -179.978 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -133.42 160.15 38.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 110.32 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 53.44 -123.26 25.06 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.502 1.126 . . . . 0.0 110.997 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -145.74 18.74 1.47 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 0.778 . . . . 0.0 109.289 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 91' ' ' ASN . . . . . 0.629 ' ND2' HD23 ' A' ' 106' ' ' LEU . 1.1 t-20 178.86 38.15 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 49.8 tttt -144.31 131.2 20.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.115 . . . . 0.0 109.314 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 5.1 mp -115.34 146.23 41.74 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.127 . . . . 0.0 109.277 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 40.6 t -123.64 116.93 49.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.543 1.152 . . . . 0.0 109.254 179.955 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 95' ' ' THR . . . . . 0.588 ' HB ' HG22 ' A' ' 85' ' ' VAL . 0.5 OUTLIER -133.9 147.15 51.08 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.469 1.106 . . . . 0.0 110.357 179.941 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 96' ' ' THR . . . . . 0.661 HG22 ' O ' ' A' ' 100' ' ' ILE . 1.8 m -138.41 155.81 48.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.447 1.092 . . . . 0.0 110.364 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 97' ' ' PHE . . . . . 0.845 ' CE2' HG21 ' A' ' 100' ' ' ILE . 7.1 p90 -143.8 121.2 11.65 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 110.965 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 98' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 64.23 -141.44 0.28 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.435 1.084 . . . . 0.0 109.307 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -91.94 18.82 7.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.312 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 100' ' ' ILE . . . . . 0.845 HG21 ' CE2' ' A' ' 97' ' ' PHE . 3.7 mp -100.7 135.53 36.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.108 . . . . 0.0 109.321 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 101' ' ' LYS . . . . . 0.542 ' HG2' HG22 ' A' ' 116' ' ' THR . 0.6 OUTLIER -95.08 122.06 37.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 102' ' ' SER . . . . . 0.405 ' H ' HG23 ' A' ' 96' ' ' THR . 0.3 OUTLIER -120.66 143.35 48.75 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.51 1.131 . . . . 0.0 110.048 179.986 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 3.0 t -139.06 120.94 16.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 0.0 109.257 -179.954 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -108.08 138.88 43.58 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.412 1.07 . . . . 0.0 110.378 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -145.74 152.36 39.45 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.542 1.151 . . . . 0.0 110.348 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 106' ' ' LEU . . . . . 0.629 HD23 ' ND2' ' A' ' 91' ' ' ASN . 13.2 tp -101.2 119.79 39.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 109.279 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 53.9 m-20 -137.52 100.6 4.26 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 109.298 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 58.83 -118.76 15.02 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.549 1.156 . . . . 0.0 110.988 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -115.2 11.39 16.26 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 0.745 . . . . 0.0 109.327 179.922 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 110' ' ' ILE . . . . . 0.509 HG23 ' O ' ' A' ' 126' ' ' SER . 4.5 mp -118.85 140.16 43.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 109.304 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 111' ' ' ILE . . . . . 0.422 HD13 ' N ' ' A' ' 111' ' ' ILE . 0.0 OUTLIER -121.98 119.54 58.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.47 1.106 . . . . 0.0 109.284 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 8.1 m -106.11 130.29 54.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.145 . . . . 0.0 110.361 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 113' ' ' ASN . . . . . 0.427 ' OD1' ' CG ' ' A' ' 124' ' ' ARG . 9.5 p-10 -108.64 145.03 35.6 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.441 1.088 . . . . 0.0 109.305 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -117.58 128.24 54.75 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 0.0 110.32 -179.914 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 9.0 ptm -146.82 132.09 18.47 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.462 1.102 . . . . 0.0 110.963 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 116' ' ' THR . . . . . 0.542 HG22 ' HG2' ' A' ' 101' ' ' LYS . 1.1 t -113.3 122.62 47.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 110.396 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 117' ' ' LEU . . . . . . . . . . . . . 2.6 tp -134.08 107.62 7.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.147 . . . . 0.0 109.327 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 118' ' ' GLY . . . . . 0.485 ' O ' ' CB ' ' A' ' 119' ' ' ASP . . . 88.27 -39.34 3.12 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.474 1.109 . . . . 0.0 110.948 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 119' ' ' ASP . . . . . 0.485 ' CB ' ' O ' ' A' ' 118' ' ' GLY . 0.8 OUTLIER 157.37 -26.12 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.482 0.754 . . . . 0.0 109.273 179.994 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 120' ' ' ILE . . . . . . . . . . . . . 7.5 mt -86.2 125.48 40.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.426 1.078 . . . . 0.0 109.304 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 4.1 p -92.85 128.16 44.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.297 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 122' ' ' PHE . . . . . 0.497 ' CD1' ' C ' ' A' ' 122' ' ' PHE . 1.3 t80 -102.13 132.96 47.71 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.574 1.171 . . . . 0.0 110.989 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -135.47 138.85 43.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.572 1.17 . . . . 0.0 109.256 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 124' ' ' ARG . . . . . 0.427 ' CG ' ' OD1' ' A' ' 113' ' ' ASN . 0.0 OUTLIER -128.74 137.72 51.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.148 . . . . 0.0 110.245 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 125' ' ' ILE . . . . . 0.415 HG23 HG21 ' A' ' 110' ' ' ILE . 19.5 mt -98.99 118.87 46.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.543 1.152 . . . . 0.0 109.328 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 126' ' ' SER . . . . . 0.568 ' HB3' ' CE1' ' A' ' 9' ' ' TYR . 44.3 m -127.68 121.78 31.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 110.01 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -110.62 155.15 22.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 109.26 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 6.7 ttt85 -67.61 133.92 50.25 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.423 1.077 . . . . 0.0 110.314 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 129' ' ' ILE . . . . . 0.62 HG21 ' HB3' ' A' ' 8' ' ' LYS . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.577 1.173 . . . . 0.0 109.316 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 110.032 -0.358 . . . . 0.0 110.032 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 7' ' ' GLY . . . . . 0.843 ' O ' HD12 ' A' ' 43' ' ' ILE . . . -136.98 139.49 10.63 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.46 1.1 . . . . 0.0 110.997 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 16.9 mttt -118.44 130.83 56.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.482 0.754 . . . . 0.0 109.247 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' TYR . . . . . . . . . . . . . 46.2 m-85 -109.17 138.5 45.43 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.518 1.136 . . . . 0.0 111.013 179.937 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' GLN . . . . . 0.756 ' HB3' HD11 ' A' ' 129' ' ' ILE . 35.1 tt0 -107.29 130.79 54.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 110.322 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.9 mm? -43.29 101.61 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.537 1.148 . . . . 0.0 109.317 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 7.9 tm0? -70.27 -72.45 0.2 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.47 1.106 . . . . 0.0 110.323 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -143.43 167.53 21.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.135 . . . . 0.0 110.043 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.6 pt20 -144.21 153.93 42.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 0.0 110.281 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -137.83 116.88 12.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 110.321 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 73.1 m-20 41.51 69.76 0.32 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.551 1.157 . . . . 0.0 109.329 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -72.23 -43.04 65.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.123 . . . . 0.0 111.013 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 18' ' ' GLU . . . . . 0.43 ' O ' ' N ' ' A' ' 21' ' ' MET . 5.0 pt-20 -56.8 -22.66 37.92 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.536 1.148 . . . . 0.0 110.267 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -45.94 -45.52 15.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.552 1.157 . . . . 0.0 109.247 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 9.4 t80 -64.33 -31.43 72.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 110.929 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 21' ' ' MET . . . . . 0.443 ' HG2' ' CD1' ' A' ' 26' ' ' LEU . 2.8 mtt -75.81 -44.56 40.57 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.499 1.124 . . . . 0.0 110.971 -179.924 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 21.8 mmtt -64.26 -24.79 67.79 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.572 1.17 . . . . 0.0 109.308 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.551 ' HB1' ' CD2' ' A' ' 117' ' ' LEU . . . -62.73 -53.27 56.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 109.28 -179.934 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.55 HD11 ' CD1' ' A' ' 26' ' ' LEU . 4.8 pt -80.98 -24.35 10.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 109.268 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 91.03 58.76 1.45 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.533 1.146 . . . . 0.0 111.06 -179.919 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.55 ' CD1' HD11 ' A' ' 24' ' ' ILE . 9.7 mt -85.37 156.15 59.67 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.5 0.765 . . . . 0.0 109.228 -179.893 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 27' ' ' PRO . . . . . 0.447 ' O ' HD12 ' A' ' 31' ' ' ILE . 18.3 Cg_endo -74.99 168.73 24.18 Favored 'Trans proline' 0 C--N 1.359 1.115 0 O-C-N 124.532 1.806 . . . . 0.0 111.034 179.94 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 18.0 pt-20 -69.78 -31.98 70.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 110.315 -179.931 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -61.51 -48.06 82.76 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 0.0 110.311 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 53.5 mt -72.0 -36.46 69.73 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 109.306 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.447 HD12 ' O ' ' A' ' 27' ' ' PRO . 9.6 mt -67.39 -42.22 87.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 109.266 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 5.3 mm-40 -71.2 -27.01 63.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 110.272 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 33' ' ' LYS . . . . . 0.401 ' O ' ' N ' ' A' ' 36' ' ' ASP . 0.1 OUTLIER -74.29 -55.38 6.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.421 1.076 . . . . 0.0 109.327 -179.966 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -49.77 -44.33 39.19 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.483 1.114 . . . . 0.0 111.026 179.939 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 4.5 tttt -67.4 -21.8 65.57 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.498 0.763 . . . . 0.0 109.299 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 36' ' ' ASP . . . . . 0.401 ' N ' ' O ' ' A' ' 33' ' ' LYS . 0.4 OUTLIER -83.88 -7.98 59.3 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.603 1.19 . . . . 0.0 109.357 179.949 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 37' ' ' ILE . . . . . 0.401 HD13 ' HB1' ' A' ' 56' ' ' ALA . 45.7 mt -101.93 124.67 55.93 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.413 0 O-C-N 124.414 1.071 . . . . 0.0 109.278 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 12.4 pttt -174.89 101.83 0.09 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 109.313 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -137.91 -118.78 1.71 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.473 1.108 . . . . 0.0 110.948 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 40' ' ' VAL . . . . . . . . . . . . . 57.9 t -137.4 131.89 45.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.554 0.797 . . . . 0.0 109.313 -179.924 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 7.4 t -84.61 149.66 25.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 109.957 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 24.7 tt0 -102.27 143.69 31.74 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.423 1.077 . . . . 0.0 110.291 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 43' ' ' ILE . . . . . 0.843 HD12 ' O ' ' A' ' 7' ' ' GLY . 78.0 mt -114.91 127.39 72.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 109.322 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 44' ' ' VAL . . . . . 0.479 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 23.6 t -112.13 125.73 69.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 109.333 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -130.62 142.28 50.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.526 1.141 . . . . 0.0 110.326 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 46' ' ' ASN . . . . . 0.487 ' HB3' ' CE1' ' A' ' 49' ' ' HIS . 4.5 m-80 -160.48 76.95 0.61 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.535 1.147 . . . . 0.0 109.297 179.944 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 83.45 -106.61 2.83 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.542 1.151 . . . . 0.0 111.001 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 24.5 mmtt -108.83 -20.69 12.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.588 0.816 . . . . 0.0 109.295 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 49' ' ' HIS . . . . . 0.487 ' CE1' ' HB3' ' A' ' 46' ' ' ASN . 26.7 p80 -96.41 130.55 43.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.575 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 5.4 m-85 -119.12 155.72 31.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.365 1.041 . . . . 0.0 111.05 179.948 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 51' ' ' LYS . . . . . 0.479 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 0.0 OUTLIER -114.94 155.79 26.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 109.351 179.963 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 64.4 m-85 -122.9 145.09 48.77 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 111.02 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 97.5 m -136.9 141.67 42.73 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.136 . . . . 0.0 110.4 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 54' ' ' ILE . . . . . 0.559 ' O ' HG13 ' A' ' 60' ' ' VAL . 4.6 tp -108.04 117.09 52.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.143 . . . . 0.0 109.302 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 58.4 m -90.71 51.96 2.09 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.454 1.096 . . . . 0.0 110.396 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 56' ' ' ALA . . . . . 0.401 ' HB1' HD13 ' A' ' 37' ' ' ILE . . . -89.17 140.77 29.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.325 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . -52.03 -31.08 32.1 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.536 1.147 . . . . 0.0 110.986 -179.908 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 17.5 p -58.59 -74.08 0.07 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.531 0.783 . . . . 0.0 110.064 179.942 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.88 -161.98 1.17 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.559 HG13 ' O ' ' A' ' 54' ' ' ILE . 0.0 OUTLIER -129.02 153.41 38.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.153 . . . . 0.0 109.283 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 69.6 mt -130.16 135.48 60.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.42 0 O-C-N 124.483 1.114 . . . . 0.0 109.242 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 26.0 mt-30 -108.84 122.52 47.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.402 1.064 . . . . 0.0 110.29 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 88.9 m-20 -144.23 142.61 30.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.556 1.16 . . . . 0.0 109.302 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 64' ' ' GLU . . . . . . . . . . . . . 22.2 pt-20 -123.96 148.98 46.49 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.579 1.174 . . . . 0.0 110.238 -179.904 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 65' ' ' PHE . . . . . 0.729 ' CE2' HG23 ' A' ' 85' ' ' VAL . 1.3 t80 -147.74 153.08 38.8 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.494 1.121 . . . . 0.0 111.018 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 86.8 m -121.37 144.51 48.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 110.383 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 67' ' ' VAL . . . . . 0.471 ' O ' ' N ' ' A' ' 69' ' ' GLU . 0.9 OUTLIER -61.23 159.93 2.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.423 1.077 . . . . 0.0 109.305 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 68' ' ' GLY . . . . . 0.422 ' N ' ' CG2' ' A' ' 67' ' ' VAL . . . 37.85 29.12 0.05 OUTLIER Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.515 1.135 . . . . 0.0 111.045 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 69' ' ' GLU . . . . . 0.471 ' N ' ' O ' ' A' ' 67' ' ' VAL . 3.5 mm-40 -125.43 168.9 12.95 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.426 0.721 . . . . 0.0 110.268 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 70' ' ' GLU . . . . . 0.602 ' CB ' HG22 ' A' ' 84' ' ' VAL . 12.8 pt-20 -127.34 125.94 41.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 110.295 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 71' ' ' CYS . . . . . 0.564 ' HB2' ' CE1' ' A' ' 65' ' ' PHE . 73.6 m -133.31 159.03 41.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 108.316 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 3.5 pt-20 -120.19 122.77 41.68 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.143 . . . . 0.0 110.276 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 19.3 mt -118.47 144.88 45.69 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.444 1.09 . . . . 0.0 109.345 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -76.23 114.67 15.17 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.536 1.148 . . . . 0.0 110.281 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 75' ' ' THR . . . . . 0.69 HG23 HG22 ' A' ' 81' ' ' VAL . 32.4 p -53.87 -176.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.461 1.1 . . . . 0.0 110.397 179.945 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -85.54 -9.45 57.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.564 1.165 . . . . 0.0 111.02 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 77.7 p -98.57 13.92 30.24 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 110.441 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 68.57 49.92 40.73 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.476 1.11 . . . . 0.0 111.009 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 4.2 mm-40 -135.85 147.9 48.43 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.553 0.796 . . . . 0.0 110.297 -179.93 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 39.3 pttt -97.26 121.18 38.87 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.614 1.196 . . . . 0.0 109.331 179.926 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.69 HG22 HG23 ' A' ' 75' ' ' THR . 2.4 m -121.13 152.41 24.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.448 1.092 . . . . 0.0 109.326 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -100.39 114.56 28.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.437 1.086 . . . . 0.0 109.243 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 83' ' ' THR . . . . . 0.825 HG21 ' CE2' ' A' ' 97' ' ' PHE . 2.5 m -105.55 151.25 24.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.154 . . . . 0.0 110.447 179.939 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 84' ' ' VAL . . . . . 0.602 HG22 ' CB ' ' A' ' 70' ' ' GLU . 27.6 t -141.38 132.01 26.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.526 1.142 . . . . 0.0 109.315 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 85' ' ' VAL . . . . . 0.729 HG23 ' CE2' ' A' ' 65' ' ' PHE . 25.1 t -111.38 120.84 62.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 109.261 -179.941 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -117.35 152.28 35.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.476 1.11 . . . . 0.0 110.343 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 87' ' ' LEU . . . . . 1.042 HD13 ' O ' ' A' ' 87' ' ' LEU . 0.0 OUTLIER -99.87 153.62 19.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.528 1.142 . . . . 0.0 109.353 179.977 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 88' ' ' GLU . . . . . 0.609 ' N ' HD22 ' A' ' 87' ' ' LEU . 0.2 OUTLIER -148.17 154.85 40.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 110.256 -179.92 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 53.49 -88.6 0.01 OUTLIER Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.458 1.099 . . . . 0.0 110.995 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 90' ' ' ASP . . . . . 0.436 ' N ' ' O ' ' A' ' 88' ' ' GLU . 14.4 t70 -165.25 -43.17 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.532 0.784 . . . . 0.0 109.311 179.953 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 91' ' ' ASN . . . . . 0.448 ' OD1' HD12 ' A' ' 106' ' ' LEU . 0.7 OUTLIER -119.75 31.43 6.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.25 -180.0 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 13.9 tttp -123.84 139.14 54.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 109.354 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -124.64 135.7 53.31 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.517 1.136 . . . . 0.0 109.29 -179.946 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 15.6 t -120.59 116.71 50.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.123 . . . . 0.0 109.333 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 95' ' ' THR . . . . . 0.651 ' HB ' HG22 ' A' ' 85' ' ' VAL . 0.5 OUTLIER -134.59 147.37 50.21 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.482 1.114 . . . . 0.0 110.415 -179.943 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 96' ' ' THR . . . . . 0.486 ' O ' HG23 ' A' ' 83' ' ' THR . 1.3 m -125.27 156.69 38.18 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 110.47 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 97' ' ' PHE . . . . . 0.825 ' CE2' HG21 ' A' ' 83' ' ' THR . 0.2 OUTLIER -143.09 112.56 6.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.137 . . . . 0.0 110.961 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 98' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER 58.81 -138.38 0.79 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.319 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 -87.78 14.34 8.84 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.483 1.114 . . . . 0.0 109.266 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 100' ' ' ILE . . . . . . . . . . . . . 3.1 mt -100.72 135.33 37.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 109.308 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 101' ' ' LYS . . . . . 0.462 ' HG2' ' CG2' ' A' ' 116' ' ' THR . 0.0 OUTLIER -108.57 119.35 39.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.594 1.184 . . . . 0.0 109.279 179.984 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 31.4 p -120.51 156.25 31.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 110.015 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 47.9 t -133.41 121.44 41.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.443 1.089 . . . . 0.0 109.356 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -105.23 139.0 40.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 110.41 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 22.2 tt0 -145.38 139.45 26.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 110.313 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 106' ' ' LEU . . . . . 0.483 ' CD2' HD11 ' A' ' 111' ' ' ILE . 0.9 OUTLIER -101.58 119.2 38.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.263 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 3.7 m-20 -140.31 112.58 7.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.54 1.15 . . . . 0.0 109.333 179.949 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 45.16 -123.39 5.78 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.562 1.163 . . . . 0.0 111.047 -179.951 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 109' ' ' ASP . . . . . 0.464 ' HB3' ' CB ' ' A' ' 128' ' ' ARG . 5.0 m-20 -104.76 14.6 29.39 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 0.771 . . . . 0.0 109.302 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 110' ' ' ILE . . . . . . . . . . . . . 3.7 mp -112.7 151.94 14.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.561 1.163 . . . . 0.0 109.284 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 111' ' ' ILE . . . . . 0.483 HD11 ' CD2' ' A' ' 106' ' ' LEU . 10.4 mm -128.73 126.12 64.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 109.366 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 72.2 m -103.99 113.0 26.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.452 1.095 . . . . 0.0 110.417 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 9.5 t30 -129.73 134.55 47.69 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 109.277 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -117.46 153.6 32.84 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.469 1.106 . . . . 0.0 110.437 179.94 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -145.51 129.98 17.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.16 . . . . 0.0 110.998 -179.914 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 116' ' ' THR . . . . . 0.462 ' CG2' ' HG2' ' A' ' 101' ' ' LYS . 1.3 t -136.15 124.88 23.85 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 0.0 110.391 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 117' ' ' LEU . . . . . 0.551 ' CD2' ' HB1' ' A' ' 23' ' ' ALA . 0.2 OUTLIER -129.71 114.26 15.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.473 1.108 . . . . 0.0 109.358 179.962 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 56.99 -86.74 0.01 OUTLIER Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 119' ' ' ASP . . . . . 0.424 ' N ' ' O ' ' A' ' 117' ' ' LEU . 48.5 t0 -136.47 28.72 3.01 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.499 0.764 . . . . 0.0 109.261 179.952 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 120' ' ' ILE . . . . . . . . . . . . . 7.8 mm -126.72 119.77 54.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.47 1.106 . . . . 0.0 109.311 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 9.6 p -117.88 132.09 68.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 109.333 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 122' ' ' PHE . . . . . 0.423 ' CE1' ' O ' ' A' ' 123' ' ' LYS . 13.0 t80 -125.58 154.59 42.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.607 1.192 . . . . 0.0 110.999 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 123' ' ' LYS . . . . . 0.423 ' O ' ' CE1' ' A' ' 122' ' ' PHE . 4.5 mtmt -131.67 155.53 47.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 109.281 -179.95 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 17.2 ttt180 -147.94 144.5 28.07 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.548 1.155 . . . . 0.0 110.311 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 3.0 mp -133.65 132.51 57.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 -179.946 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 3.1 m -128.39 163.24 25.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 110.022 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 7.0 tttt -146.95 136.5 22.91 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.554 1.159 . . . . 0.0 109.315 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 128' ' ' ARG . . . . . 0.464 ' CB ' ' HB3' ' A' ' 109' ' ' ASP . 0.1 OUTLIER -72.96 131.86 42.71 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.534 1.146 . . . . 0.0 110.216 -179.923 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 129' ' ' ILE . . . . . 0.756 HD11 ' HB3' ' A' ' 10' ' ' GLN . 43.7 mm . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 109.284 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 86.3 p . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.978 -0.378 . . . . 0.0 109.978 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -154.05 165.12 31.61 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.475 1.11 . . . . 0.0 111.017 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -125.86 131.78 52.32 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.534 0.785 . . . . 0.0 109.341 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 9' ' ' TYR . . . . . . . . . . . . . 39.3 m-85 -134.12 143.83 48.19 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.51 1.131 . . . . 0.0 111.033 179.935 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -122.13 136.12 54.87 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.504 1.128 . . . . 0.0 110.269 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.848 HD13 ' O ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -41.35 134.23 2.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.432 ' N ' HD22 ' A' ' 11' ' ' LEU . 9.0 tp60 -116.42 -85.37 0.63 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.467 1.104 . . . . 0.0 110.321 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.6 m -103.18 155.16 18.62 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 0.0 110.029 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 19.5 mt-30 -145.0 150.75 37.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.405 1.066 . . . . 0.0 110.27 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -132.24 118.49 19.57 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.503 1.127 . . . . 0.0 110.264 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 17.6 m-80 43.53 53.49 5.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.319 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 67.9 t80 -74.4 -40.25 62.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 110.992 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 5.9 pt-20 -71.02 -25.77 62.81 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 110.295 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -65.53 -34.14 77.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.384 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 5.1 t80 -64.92 -26.15 68.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 110.991 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 21' ' ' MET . . . . . 0.659 ' HB3' HD11 ' A' ' 31' ' ' ILE . 0.0 OUTLIER -82.39 -32.18 29.3 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.518 1.136 . . . . 0.0 110.971 -179.92 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -69.97 -27.21 64.54 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.402 1.064 . . . . 0.0 109.306 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.53 -33.64 76.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 109.301 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 36.8 pt -90.87 -22.88 6.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 98.7 51.98 1.34 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.429 1.08 . . . . 0.0 110.99 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.785 HD13 ' HD2' ' A' ' 27' ' ' PRO . 0.3 OUTLIER -97.94 140.17 21.75 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.528 0.781 . . . . 0.0 109.278 180.0 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 27' ' ' PRO . . . . . 0.785 ' HD2' HD13 ' A' ' 26' ' ' LEU . 18.0 Cg_endo -75.04 172.14 16.95 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.505 1.792 . . . . 0.0 110.977 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 5.1 pt-20 -77.18 -32.22 55.94 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.494 1.122 . . . . 0.0 110.333 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 62.4 mm-40 -61.11 -47.51 85.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.152 . . . . 0.0 110.294 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 30' ' ' LEU . . . . . 0.407 HD23 ' HA ' ' A' ' 30' ' ' LEU . 17.3 mt -71.8 -36.11 70.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.304 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.659 HD11 ' HB3' ' A' ' 21' ' ' MET . 7.0 mt -67.47 -43.83 87.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 109.297 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 1.8 tt0 -74.09 -32.83 63.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 110.257 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.4 tttt -66.16 -40.84 90.84 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 1.157 . . . . 0.0 109.281 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -74.99 -46.19 17.58 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.539 1.15 . . . . 0.0 110.941 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -55.97 -27.03 50.82 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.48 0.753 . . . . 0.0 109.249 -179.922 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 6.8 t70 -75.92 -7.55 54.82 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.495 1.122 . . . . 0.0 109.247 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 30.4 mt -116.71 113.56 43.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.534 1.146 . . . . 0.0 109.275 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 38' ' ' LYS . . . . . 0.721 ' HB3' HD12 ' A' ' 11' ' ' LEU . 14.8 mttp -61.16 137.97 58.22 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 109.286 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -88.15 119.74 5.42 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.381 1.051 . . . . 0.0 111.065 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 40' ' ' VAL . . . . . . . . . . . . . 44.3 t -118.26 149.64 20.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.489 0.758 . . . . 0.0 109.275 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -135.91 136.24 40.32 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 110.024 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -110.43 154.71 23.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.142 . . . . 0.0 110.277 -179.917 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 43' ' ' ILE . . . . . . . . . . . . . 17.1 mt -117.47 121.51 67.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.32 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 44' ' ' VAL . . . . . 0.495 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 57.6 t -122.35 135.74 61.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.26 -179.94 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 45' ' ' GLN . . . . . 0.496 ' HB2' ' CE2' ' A' ' 50' ' ' PHE . 0.3 OUTLIER -129.97 145.26 51.63 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.444 1.09 . . . . 0.0 110.318 179.972 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 46' ' ' ASN . . . . . 0.45 ' N ' ' O ' ' A' ' 49' ' ' HIS . 14.4 m-20 -157.03 63.07 0.5 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 109.275 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 47' ' ' GLY . . . . . 0.412 ' O ' ' CB ' ' A' ' 48' ' ' LYS . . . 56.29 83.1 0.05 OUTLIER Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.56 1.163 . . . . 0.0 111.001 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 48' ' ' LYS . . . . . 0.412 ' CB ' ' O ' ' A' ' 47' ' ' GLY . 0.0 OUTLIER 81.17 -53.57 0.3 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 0.751 . . . . 0.0 109.311 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 49' ' ' HIS . . . . . 0.45 ' O ' ' N ' ' A' ' 46' ' ' ASN . 0.0 OUTLIER -72.51 129.75 39.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.152 . . . . 0.0 109.561 179.981 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 50' ' ' PHE . . . . . 0.496 ' CE2' ' HB2' ' A' ' 45' ' ' GLN . 6.0 m-85 -128.09 134.41 49.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 111.004 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 51' ' ' LYS . . . . . 0.495 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 0.6 OUTLIER -96.73 152.43 18.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.466 1.104 . . . . 0.0 109.205 -179.935 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -144.38 149.88 36.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.511 1.132 . . . . 0.0 111.013 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 17.2 m -118.03 142.53 47.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 110.441 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 18.1 mt -116.04 132.48 65.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.14 . . . . 0.0 109.322 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 24.3 m -124.37 83.71 2.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 110.461 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -125.57 89.5 3.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.341 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 96.44 47.33 2.38 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.521 1.138 . . . . 0.0 110.966 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 6.2 t 45.6 57.47 4.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 0.788 . . . . 0.0 109.968 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 2.7 ptmt -152.77 129.82 11.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.537 1.148 . . . . 0.0 109.271 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -106.8 154.68 7.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.477 1.111 . . . . 0.0 109.34 179.943 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 64.0 mt -138.86 139.01 41.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.3 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 2.1 pt20 -101.32 118.27 36.64 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.502 1.126 . . . . 0.0 110.324 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 1.9 t-20 -156.33 143.94 19.32 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.507 1.129 . . . . 0.0 109.356 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 64' ' ' GLU . . . . . . . . . . . . . 5.4 pm0 -119.93 150.79 39.92 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.555 1.159 . . . . 0.0 110.319 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 46.6 p90 -141.99 138.56 31.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.422 1.076 . . . . 0.0 110.976 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 20.9 m -107.47 155.69 19.78 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.426 1.079 . . . . 0.0 110.417 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 67' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -91.85 151.7 3.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.515 1.134 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 88.95 -29.23 6.03 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.475 1.11 . . . . 0.0 111.006 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 69' ' ' GLU . . . . . 0.417 ' HG3' ' N ' ' A' ' 70' ' ' GLU . 10.3 tt0 -122.14 144.83 48.7 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.524 0.779 . . . . 0.0 110.367 179.902 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 70' ' ' GLU . . . . . 0.417 ' N ' ' HG3' ' A' ' 69' ' ' GLU . 1.4 mt-10 -71.66 126.33 29.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.419 1.074 . . . . 0.0 110.272 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 71' ' ' CYS . . . . . 0.439 ' SG ' HG23 ' A' ' 83' ' ' THR . 18.0 p -93.64 164.66 13.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.547 1.155 . . . . 0.0 108.23 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 19.1 pt-20 -117.75 120.99 39.65 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.112 . . . . 0.0 110.333 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 73' ' ' LEU . . . . . 0.455 HD21 HG21 ' A' ' 83' ' ' THR . 3.1 pp -142.49 143.57 32.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.574 1.171 . . . . 0.0 109.293 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 31.6 mt-10 -90.68 114.49 26.8 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.544 1.152 . . . . 0.0 110.276 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 75' ' ' THR . . . . . . . . . . . . . 50.6 p -54.29 -176.77 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.568 1.167 . . . . 0.0 110.423 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -86.95 -2.89 58.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 110.986 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 7.3 m -97.78 5.16 49.52 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 110.437 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 76.09 51.56 6.81 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.485 1.116 . . . . 0.0 111.023 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -145.75 141.78 28.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.546 0.792 . . . . 0.0 110.24 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.37 116.15 29.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 109.298 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 17.1 m -120.95 146.51 25.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 109.276 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.61 110.84 23.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 83' ' ' THR . . . . . 1.006 HG21 ' CZ ' ' A' ' 97' ' ' PHE . 0.0 OUTLIER -105.9 154.91 19.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 0.0 110.427 179.958 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 84' ' ' VAL . . . . . 0.405 ' O ' ' HA ' ' A' ' 95' ' ' THR . 0.7 OUTLIER -118.29 141.6 36.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 0.0 109.3 -179.979 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 85' ' ' VAL . . . . . . . . . . . . . 40.4 t -120.56 121.65 65.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.454 1.096 . . . . 0.0 109.33 179.935 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 4.8 tt0 -120.15 155.11 33.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 110.307 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 87' ' ' LEU . . . . . 0.672 ' C ' HD22 ' A' ' 87' ' ' LEU . 0.0 OUTLIER -100.9 152.68 20.26 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.486 1.116 . . . . 0.0 109.318 -179.978 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 88' ' ' GLU . . . . . 0.424 ' O ' ' N ' ' A' ' 90' ' ' ASP . 1.1 tp10 -146.75 147.37 30.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.55 1.156 . . . . 0.0 110.312 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 58.88 -84.58 0.01 OUTLIER Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.585 1.178 . . . . 0.0 110.999 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 90' ' ' ASP . . . . . 0.424 ' N ' ' O ' ' A' ' 88' ' ' GLU . 1.0 OUTLIER -169.54 -41.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 0.77 . . . . 0.0 109.284 -179.969 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 16.5 p30 -122.11 41.15 3.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.566 1.166 . . . . 0.0 109.342 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 80.0 tttt -136.69 130.19 31.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 109.342 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 1.2 mt -114.59 133.99 55.39 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.509 1.131 . . . . 0.0 109.288 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 14.3 t -118.64 116.92 52.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.3 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 95' ' ' THR . . . . . 0.405 ' HA ' ' O ' ' A' ' 84' ' ' VAL . 0.5 OUTLIER -134.41 147.42 50.46 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.548 1.155 . . . . 0.0 110.379 179.968 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 96' ' ' THR . . . . . . . . . . . . . 2.3 m -126.41 160.25 31.01 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.564 1.165 . . . . 0.0 110.386 -179.952 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 97' ' ' PHE . . . . . 1.006 ' CZ ' HG21 ' A' ' 83' ' ' THR . 3.1 m-85 -142.17 122.39 13.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.108 . . . . 0.0 111.06 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 98' ' ' LYS . . . . . 0.44 ' HG3' ' N ' ' A' ' 99' ' ' ASN . 9.1 ptpp? 43.58 -131.81 0.68 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 109.299 -179.952 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 99' ' ' ASN . . . . . 0.44 ' N ' ' HG3' ' A' ' 98' ' ' LYS . 1.8 m-20 -90.42 17.8 6.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.288 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 100' ' ' ILE . . . . . . . . . . . . . 35.7 mt -102.52 133.44 46.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.332 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -101.65 119.0 38.09 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.485 1.115 . . . . 0.0 109.316 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 4.4 t -120.69 154.41 35.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 110.067 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 21.0 t -141.9 121.11 10.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.552 1.157 . . . . 0.0 109.332 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -107.12 139.11 42.07 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.456 1.097 . . . . 0.0 110.384 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 8.5 tt0 -144.0 135.97 26.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.425 1.078 . . . . 0.0 110.295 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -110.5 123.55 50.13 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.286 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 30.6 t30 -134.5 119.38 18.41 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.46 1.1 . . . . 0.0 109.3 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 46.52 -101.45 0.03 OUTLIER Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.52 1.137 . . . . 0.0 110.96 -179.943 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -127.52 28.7 5.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 0.766 . . . . 0.0 109.293 -179.944 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 110' ' ' ILE . . . . . 0.4 HG23 ' O ' ' A' ' 126' ' ' SER . 51.1 mt -127.48 148.08 32.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 31.5 mt -130.42 131.1 65.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.269 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 3.4 m -124.21 119.1 28.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.105 . . . . 0.0 110.425 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 11.3 p-10 -129.74 136.08 49.22 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 114' ' ' THR . . . . . 0.447 HG22 ' CG2' ' A' ' 121' ' ' VAL . 0.9 OUTLIER -100.83 153.67 19.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 110.366 -179.947 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -145.91 124.08 12.19 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.502 1.127 . . . . 0.0 110.988 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 116' ' ' THR . . . . . 0.441 ' O ' HG23 ' A' ' 116' ' ' THR . 6.3 t -119.16 115.12 23.57 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.528 1.142 . . . . 0.0 110.382 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 117' ' ' LEU . . . . . . . . . . . . . 36.5 tp -144.55 110.92 5.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.276 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 97.79 -59.28 1.05 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.482 1.114 . . . . 0.0 110.949 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 119' ' ' ASP . . . . . . . . . . . . . 3.6 t0 174.67 -35.36 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.457 0.74 . . . . 0.0 109.335 -179.914 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 120' ' ' ILE . . . . . . . . . . . . . 11.7 mt -84.96 121.06 36.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.427 1.08 . . . . 0.0 109.27 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 121' ' ' VAL . . . . . 0.447 ' CG2' HG22 ' A' ' 114' ' ' THR . 6.3 p -94.29 129.17 44.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.455 1.097 . . . . 0.0 109.294 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 122' ' ' PHE . . . . . . . . . . . . . 7.8 t80 -105.76 144.21 32.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 110.946 -179.954 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -120.71 149.58 42.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.57 1.169 . . . . 0.0 109.337 179.93 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 1.4 tmm_? -136.31 130.58 33.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 110.298 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 29.7 mt -129.74 137.1 57.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.506 1.129 . . . . 0.0 109.276 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 126' ' ' SER . . . . . 0.4 ' O ' HG23 ' A' ' 110' ' ' ILE . 73.5 p -141.92 156.5 45.49 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.561 1.163 . . . . 0.0 109.942 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -131.73 153.55 49.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 1.101 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 26.4 ttt85 -66.49 132.52 48.44 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.44 1.087 . . . . 0.0 110.206 -179.935 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 129' ' ' ILE . . . . . . . . . . . . . 47.0 mm . . . . . 0 C--N 1.326 -0.433 0 O-C-N 124.465 1.103 . . . . 0.0 109.301 -179.999 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.983 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -156.66 95.19 1.53 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.457 0.739 . . . . 0.0 110.018 179.953 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -126.3 166.55 16.92 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.585 1.178 . . . . 0.0 110.988 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 64.9 p -106.15 95.74 5.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 110.019 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -94.32 35.58 1.19 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 0.0 110.979 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 18.8 t -134.37 97.0 3.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.987 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -142.38 -166.66 11.07 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.556 1.16 . . . . 0.0 111.032 179.95 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -134.65 141.33 46.55 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.505 0.768 . . . . 0.0 109.376 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' TYR . . . . . 0.561 ' O ' HG13 ' A' ' 40' ' ' VAL . 11.1 m-85 -139.57 138.67 36.43 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.494 1.121 . . . . 0.0 111.003 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' GLN . . . . . 0.423 ' HA ' HG22 ' A' ' 40' ' ' VAL . 11.5 tt0 -109.65 135.99 49.72 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.563 1.165 . . . . 0.0 110.322 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.746 HD22 ' C ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -48.99 143.16 5.81 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.465 1.103 . . . . 0.0 109.279 -179.957 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -124.23 -74.99 0.6 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 0.0 110.283 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 15.4 m -124.81 150.82 45.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.437 1.086 . . . . 0.0 110.01 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -145.01 153.92 41.99 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.58 1.175 . . . . 0.0 110.357 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.3 mt-10 -117.66 124.6 48.95 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.518 1.136 . . . . 0.0 110.355 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' ASN . . . . . 0.514 ' HB3' ' HB3' ' A' ' 19' ' ' ALA . 5.6 m-80 42.84 74.83 0.1 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.529 1.143 . . . . 0.0 109.349 -179.925 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' PHE . . . . . 0.62 ' CD1' ' N ' ' A' ' 18' ' ' GLU . 41.6 p90 -77.44 -46.54 22.27 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 110.98 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.797 ' HB2' HG21 ' A' ' 31' ' ' ILE . 4.4 pt-20 -64.54 -23.77 67.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.456 1.098 . . . . 0.0 110.326 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 0.514 ' HB3' ' HB3' ' A' ' 16' ' ' ASN . . . -59.4 -40.42 86.56 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.428 1.08 . . . . 0.0 109.299 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' PHE . . . . . 0.487 ' CD1' ' CE1' ' A' ' 122' ' ' PHE . 14.9 t80 -64.91 -26.17 68.2 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.14 . . . . 0.0 111.037 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' MET . . . . . 0.469 ' HG2' HD23 ' A' ' 26' ' ' LEU . 0.0 OUTLIER -81.69 -37.99 26.51 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.526 1.141 . . . . 0.0 111.017 179.968 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.07 -27.75 65.9 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.461 1.101 . . . . 0.0 109.369 179.926 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.5 -36.05 81.77 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.14 . . . . 0.0 109.27 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.405 HD11 HD22 ' A' ' 26' ' ' LEU . 46.0 pt -88.54 -23.81 6.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 109.306 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 99.11 52.22 1.27 Allowed Glycine 0 CA--C 1.531 1.089 0 O-C-N 124.545 1.153 . . . . 0.0 110.977 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.469 HD23 ' HG2' ' A' ' 21' ' ' MET . 1.1 tp -104.98 142.03 23.79 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.612 0.831 . . . . 0.0 109.261 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 27' ' ' PRO . . . . . 0.429 ' O ' HD12 ' A' ' 31' ' ' ILE . 18.3 Cg_endo -74.99 -180.0 5.53 Favored 'Trans proline' 0 C--N 1.361 1.225 0 O-C-N 124.426 1.75 . . . . 0.0 110.983 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 1.8 pt-20 -76.48 -23.16 53.78 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.421 1.076 . . . . 0.0 110.284 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 22.1 mt-10 -62.8 -48.18 80.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 110.278 179.935 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.451 HD12 ' HG ' ' A' ' 26' ' ' LEU . 14.9 mt -71.78 -37.59 70.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.275 -179.937 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.797 HG21 ' HB2' ' A' ' 18' ' ' GLU . 45.9 mt -67.27 -41.36 86.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 109.26 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 29.6 mt-30 -71.72 -26.85 62.65 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.476 1.11 . . . . 0.0 110.243 -179.904 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 12.0 mttt -75.68 -52.19 11.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.269 -179.939 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -59.53 -37.53 92.29 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.478 1.112 . . . . 0.0 111.003 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -65.63 -23.07 66.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 0.785 . . . . 0.0 109.278 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 9.2 t0 -87.32 -9.45 54.88 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.924 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 6.6 mm -112.57 134.39 55.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.135 . . . . 0.0 109.296 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.517 ' HB2' HD12 ' A' ' 11' ' ' LEU . 1.2 pttt -74.65 134.83 41.98 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.526 1.141 . . . . 0.0 109.357 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -91.8 93.45 1.82 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.548 1.155 . . . . 0.0 111.025 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 40' ' ' VAL . . . . . 0.561 HG13 ' O ' ' A' ' 9' ' ' TYR . 94.2 t -111.16 128.94 67.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.489 0.758 . . . . 0.0 109.305 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 3.0 m -120.47 120.4 35.78 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 109.922 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 2.6 mt-10 -93.35 140.65 29.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 0.0 110.28 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 43' ' ' ILE . . . . . . . . . . . . . 25.8 mt -115.4 127.09 73.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 0.0 109.357 179.918 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.516 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 24.6 t -116.17 136.22 53.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 0.0 109.318 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.551 ' HB2' ' CE2' ' A' ' 50' ' ' PHE . 1.9 pp0? -129.96 144.45 51.33 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.519 1.137 . . . . 0.0 110.274 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -154.82 87.24 1.14 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.552 1.157 . . . . 0.0 109.351 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 71.82 -65.74 1.14 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.469 1.105 . . . . 0.0 111.032 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 48' ' ' LYS . . . . . 0.587 ' O ' ' CD1' ' A' ' 50' ' ' PHE . 0.0 OUTLIER -142.22 -46.98 0.34 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.422 0.719 . . . . 0.0 109.326 179.99 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 49' ' ' HIS . . . . . . . . . . . . . 3.1 p80 -71.12 130.43 41.48 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.47 1.106 . . . . 0.0 109.62 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 50' ' ' PHE . . . . . 0.587 ' CD1' ' O ' ' A' ' 48' ' ' LYS . 94.8 m-85 -116.05 134.91 54.45 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.489 1.118 . . . . 0.0 111.006 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 51' ' ' LYS . . . . . 0.516 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 0.1 OUTLIER -92.83 137.2 32.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 0.0 109.285 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -114.33 158.49 21.39 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.439 1.087 . . . . 0.0 111.051 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 53' ' ' THR . . . . . 0.827 HG23 HG12 ' A' ' 60' ' ' VAL . 6.0 m -136.87 141.73 42.79 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 6.1 mt -123.62 116.28 47.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 30.9 m -104.18 69.12 0.92 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 110.448 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 56' ' ' ALA . . . . . 0.765 ' HB3' ' HD2' ' A' ' 59' ' ' LYS . . . -81.61 56.68 3.07 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 57' ' ' GLY . . . . . 0.421 ' O ' ' CB ' ' A' ' 58' ' ' SER . . . 92.9 63.52 1.1 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.539 1.149 . . . . 0.0 110.992 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 58' ' ' SER . . . . . 0.421 ' CB ' ' O ' ' A' ' 57' ' ' GLY . 0.1 OUTLIER 79.18 -61.36 0.34 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.463 0.743 . . . . 0.0 110.074 -179.926 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 59' ' ' LYS . . . . . 0.765 ' HD2' ' HB3' ' A' ' 56' ' ' ALA . 0.0 OUTLIER -40.39 139.57 0.75 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.3 179.926 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.827 HG12 HG23 ' A' ' 53' ' ' THR . 0.0 OUTLIER -123.65 152.71 29.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.453 1.096 . . . . 0.0 109.251 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 96.2 mt -124.51 132.26 71.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.299 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -103.03 118.74 37.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.435 1.084 . . . . 0.0 110.291 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -155.71 143.7 19.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 109.326 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 64' ' ' GLU . . . . . . . . . . . . . 8.0 pt-20 -115.15 138.39 50.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.152 . . . . 0.0 110.329 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 65' ' ' PHE . . . . . 0.743 ' CE1' HG23 ' A' ' 85' ' ' VAL . 17.9 t80 -129.99 146.93 51.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.972 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 3.0 m -118.58 138.45 52.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 110.385 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 67' ' ' VAL . . . . . 0.705 HG13 HG12 ' A' ' 85' ' ' VAL . 1.7 t -80.82 154.45 4.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.315 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 88.79 -23.12 18.26 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.572 1.17 . . . . 0.0 111.01 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 69' ' ' GLU . . . . . 0.419 ' HG3' ' N ' ' A' ' 70' ' ' GLU . 5.5 tt0 -124.25 140.92 52.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.464 0.743 . . . . 0.0 110.252 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 70' ' ' GLU . . . . . 0.419 ' N ' ' HG3' ' A' ' 69' ' ' GLU . 1.6 tt0 -83.17 130.38 35.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 110.243 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 71' ' ' CYS . . . . . 0.491 ' HB2' ' CE2' ' A' ' 65' ' ' PHE . 84.5 m -120.68 172.27 7.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.553 1.158 . . . . 0.0 108.276 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 72' ' ' GLU . . . . . 0.41 ' HA ' ' O ' ' A' ' 81' ' ' VAL . 9.8 pt-20 -122.55 121.96 37.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 110.354 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -119.12 135.81 54.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 109.286 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 27.9 tt0 -75.94 112.2 12.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 0.0 110.292 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 75' ' ' THR . . . . . 0.4 HG23 ' H ' ' A' ' 75' ' ' THR . 34.2 p -60.15 -168.6 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 0.0 110.413 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 15.2 ptp -89.87 -4.31 57.63 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.501 1.126 . . . . 0.0 111.008 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 98.2 m -98.11 10.8 39.61 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.492 1.12 . . . . 0.0 110.434 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 71.05 25.24 76.09 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.461 1.1 . . . . 0.0 110.986 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -109.88 151.97 26.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.426 0.721 . . . . 0.0 110.327 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 1.2 mtpt -109.16 116.16 31.39 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.454 1.096 . . . . 0.0 109.299 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.41 ' O ' ' HA ' ' A' ' 72' ' ' GLU . 34.6 m -120.81 146.13 26.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 0.0 109.244 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.95 110.9 23.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 109.249 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 1.5 p -105.78 153.4 21.94 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.458 1.099 . . . . 0.0 110.406 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 2.8 p -127.89 146.65 33.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 109.383 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 85' ' ' VAL . . . . . 0.916 HG13 HD21 ' A' ' 93' ' ' LEU . 58.7 t -119.55 118.18 56.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.452 1.095 . . . . 0.0 109.323 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 22.7 tt0 -116.61 146.24 42.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.427 1.079 . . . . 0.0 110.295 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 87' ' ' LEU . . . . . 0.568 ' C ' HD12 ' A' ' 87' ' ' LEU . 0.4 OUTLIER -120.34 133.58 55.42 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.561 1.163 . . . . 0.0 109.281 -179.989 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -147.71 97.58 2.84 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.497 1.123 . . . . 0.0 110.275 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 128.1 -145.69 16.18 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.515 1.134 . . . . 0.0 110.986 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 33.2 m-20 -109.16 -22.38 12.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 0.785 . . . . 0.0 109.315 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 44.7 m-20 -158.71 68.53 0.46 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 9.4 tttt -147.35 127.63 13.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.148 . . . . 0.0 109.302 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 93' ' ' LEU . . . . . 0.916 HD21 HG13 ' A' ' 85' ' ' VAL . 3.0 tt -119.11 125.95 50.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.122 . . . . 0.0 109.325 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 21.8 t -119.54 116.88 52.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.574 1.171 . . . . 0.0 109.267 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 95' ' ' THR . . . . . 0.613 HG22 HD23 ' A' ' 93' ' ' LEU . 0.5 OUTLIER -134.03 147.42 50.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.431 1.082 . . . . 0.0 110.429 179.971 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 96' ' ' THR . . . . . . . . . . . . . 1.7 m -121.37 157.91 29.44 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 110.425 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 97' ' ' PHE . . . . . 0.478 ' CB ' ' HB ' ' A' ' 100' ' ' ILE . 0.2 OUTLIER -112.18 171.94 7.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.604 1.19 . . . . 0.0 110.982 -179.951 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 98' ' ' LYS . . . . . 0.469 ' C ' ' O ' ' A' ' 97' ' ' PHE . 0.0 OUTLIER -34.8 -44.17 0.21 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.336 179.94 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 99' ' ' ASN . . . . . 0.415 ' N ' ' HD2' ' A' ' 98' ' ' LYS . 3.0 t-20 -159.17 38.76 0.21 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.276 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 100' ' ' ILE . . . . . 0.486 HD13 HD11 ' A' ' 117' ' ' LEU . 28.1 mt -136.33 120.68 25.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 15.4 pttt -85.33 118.59 24.97 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.546 1.154 . . . . 0.0 109.341 179.923 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -121.22 135.68 55.1 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.513 1.133 . . . . 0.0 110.025 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 63.5 t -123.55 120.98 61.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.42 1.075 . . . . 0.0 109.313 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -108.37 139.11 43.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.406 1.066 . . . . 0.0 110.354 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 14.1 tt0 -144.9 160.5 41.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 110.273 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -118.89 121.72 40.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 109.332 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 3.1 m120 -137.79 96.34 3.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.426 1.079 . . . . 0.0 109.315 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 59.75 -115.81 8.07 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.544 1.153 . . . . 0.0 110.996 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 4.4 m-20 -113.55 15.94 18.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.449 0.735 . . . . 0.0 109.316 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 110' ' ' ILE . . . . . 0.777 HG23 HG23 ' A' ' 125' ' ' ILE . 19.6 mm -117.94 129.28 74.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.516 1.135 . . . . 0.0 109.277 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 51.2 mt -113.58 124.97 70.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.14 . . . . 0.0 109.294 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 24.6 m -105.25 120.12 40.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.556 1.16 . . . . 0.0 110.408 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 7.3 m120 -109.44 140.33 43.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.317 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -116.09 128.44 55.68 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.545 1.153 . . . . 0.0 110.408 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 115' ' ' MET . . . . . 0.714 ' O ' HG23 ' A' ' 121' ' ' VAL . 6.2 mtt -146.13 141.58 27.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.414 1.071 . . . . 0.0 111.007 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 5.0 t -125.41 115.97 21.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.595 1.185 . . . . 0.0 110.396 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 117' ' ' LEU . . . . . 0.486 HD11 HD13 ' A' ' 100' ' ' ILE . 0.1 OUTLIER -144.14 136.82 26.99 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.632 1.208 . . . . 0.0 109.285 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 54.17 28.9 43.51 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.585 1.178 . . . . 0.0 111.005 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 119' ' ' ASP . . . . . . . . . . . . . 2.0 t0 72.57 6.38 5.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 0.761 . . . . 0.0 109.239 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 120' ' ' ILE . . . . . 0.506 HG21 ' HB1' ' A' ' 19' ' ' ALA . 12.2 mt -105.28 123.28 59.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.525 1.141 . . . . 0.0 109.345 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 121' ' ' VAL . . . . . 0.714 HG23 ' O ' ' A' ' 115' ' ' MET . 8.6 p -117.93 130.76 72.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.445 1.091 . . . . 0.0 109.324 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 122' ' ' PHE . . . . . 0.487 ' CE1' ' CD1' ' A' ' 20' ' ' PHE . 1.7 p90 -137.11 153.41 50.54 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.141 . . . . 0.0 110.988 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 47.2 mtmt -112.52 152.9 28.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.15 . . . . 0.0 109.309 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -120.61 138.39 53.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.561 1.163 . . . . 0.0 110.269 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 125' ' ' ILE . . . . . 0.777 HG23 HG23 ' A' ' 110' ' ' ILE . 4.1 mt -123.24 137.26 57.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.469 1.105 . . . . 0.0 109.295 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 59.6 p -146.4 133.56 20.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 109.951 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 26.5 ttpt -99.35 162.93 12.75 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 109.369 179.945 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 3.8 ttt180 -76.27 100.62 5.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.301 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 129' ' ' ILE . . . . . . . . . . . . . 44.0 mt . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 0.0 109.274 179.99 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.005 0 N-CA-C 110.995 -0.842 . . . . 0.0 110.995 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' SER . . . . . 0.427 ' O ' ' O ' ' A' ' 3' ' ' MET . 9.5 t -164.1 175.34 10.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.437 0.728 . . . . 0.0 110.014 -179.945 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' MET . . . . . 0.427 ' O ' ' O ' ' A' ' 2' ' ' SER . 0.0 OUTLIER 37.48 -158.53 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.521 1.138 . . . . 0.0 111.011 179.954 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 62.6 m -147.2 171.82 14.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.419 1.075 . . . . 0.0 110.07 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.527 ' CE2' ' HG ' ' A' ' 106' ' ' LEU . 1.1 m-85 -158.62 84.14 0.83 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.456 1.097 . . . . 0.0 110.996 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 52.1 m -148.84 78.13 1.39 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.501 1.126 . . . . 0.0 109.949 -179.958 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -118.39 -156.09 10.13 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.54 1.15 . . . . 0.0 110.969 179.955 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -122.1 141.19 51.66 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.526 0.78 . . . . 0.0 109.259 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' TYR . . . . . . . . . . . . . 45.7 m-85 -134.9 150.51 50.43 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.145 . . . . 0.0 110.931 -179.958 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 4.5 mt-30 -140.13 133.14 29.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 110.354 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.756 HD22 ' C ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -48.7 138.43 10.9 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.462 1.101 . . . . 0.0 109.298 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 9.5 mm-40 -113.83 -46.53 3.02 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.533 1.146 . . . . 0.0 110.309 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -147.7 159.82 43.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.976 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.6 pt20 -146.3 143.32 29.07 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.546 1.154 . . . . 0.0 110.274 179.928 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' GLU . . . . . 0.4 ' O ' ' C ' ' A' ' 16' ' ' ASN . 2.3 tt0 -118.3 118.47 31.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 110.352 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 16' ' ' ASN . . . . . 0.4 ' C ' ' O ' ' A' ' 15' ' ' GLU . 1.7 m-80 40.43 62.56 1.31 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.288 -179.929 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 28.7 t80 -76.8 -40.04 49.39 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 0.0 110.963 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 8.0 pt-20 -66.36 -21.77 66.25 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 0.0 110.239 -179.901 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -61.24 -34.81 75.75 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.499 1.125 . . . . 0.0 109.287 -179.936 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 6.8 t80 -65.05 -25.68 67.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.433 1.083 . . . . 0.0 111.006 179.929 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' MET . . . . . 0.459 ' HB3' ' CB ' ' A' ' 26' ' ' LEU . 5.0 mmt -83.8 -40.83 18.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.439 1.087 . . . . 0.0 111.002 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 4.7 mtmt -71.57 -21.5 61.86 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.525 1.14 . . . . 0.0 109.252 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -65.62 -43.72 88.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 109.314 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.911 HD11 ' CD1' ' A' ' 26' ' ' LEU . 1.3 pt -87.37 -22.43 6.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.557 1.161 . . . . 0.0 109.29 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 98.79 59.12 0.91 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.53 1.144 . . . . 0.0 110.944 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.911 ' CD1' HD11 ' A' ' 24' ' ' ILE . 0.1 OUTLIER -93.62 152.67 41.01 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.502 0.766 . . . . 0.0 109.229 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 27' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.96 169.11 23.35 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.499 1.789 . . . . 0.0 111.027 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 1.6 pt-20 -76.76 -23.5 52.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.558 1.162 . . . . 0.0 110.232 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -63.57 -48.11 78.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 110.358 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 13.4 mt -71.96 -37.03 70.0 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.483 1.114 . . . . 0.0 109.214 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 91.1 mt -67.14 -42.0 87.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 0.0 109.345 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -71.19 -26.79 63.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.49 1.119 . . . . 0.0 110.288 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 3.0 mttt -77.07 -54.31 6.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.287 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -49.37 -38.56 27.26 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.504 1.127 . . . . 0.0 111.007 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -60.86 -32.37 71.79 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 0.756 . . . . 0.0 109.329 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 23.4 t0 -84.87 -0.79 55.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.0 109.289 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 25.3 mt -108.39 114.4 46.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.911 ' O ' HG23 ' A' ' 40' ' ' VAL . 0.0 OUTLIER -78.08 111.22 13.75 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.557 1.161 . . . . 0.0 109.374 179.928 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -40.21 102.25 0.02 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.511 1.132 . . . . 0.0 110.983 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 40' ' ' VAL . . . . . 0.911 HG23 ' O ' ' A' ' 38' ' ' LYS . 70.7 t -123.73 129.02 74.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.503 0.766 . . . . 0.0 109.326 179.95 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 7.3 t -159.81 139.16 11.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 109.95 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -113.12 147.9 36.4 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.441 1.088 . . . . 0.0 110.295 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 43' ' ' ILE . . . . . 0.44 HD13 ' HA ' ' A' ' 43' ' ' ILE . 31.2 mm -100.24 124.81 53.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.464 1.102 . . . . 0.0 109.311 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.647 HG21 ' HG2' ' A' ' 51' ' ' LYS . 40.4 t -108.53 120.92 60.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 109.263 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -133.35 111.98 11.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 0.0 110.333 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -162.93 115.79 1.6 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 0.0 109.226 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.405 ' O ' ' HB2' ' A' ' 48' ' ' LYS . . . 83.47 39.55 9.69 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.503 1.127 . . . . 0.0 110.927 179.903 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 48' ' ' LYS . . . . . 0.405 ' HB2' ' O ' ' A' ' 47' ' ' GLY . 0.6 OUTLIER 73.49 -54.59 0.69 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.491 0.76 . . . . 0.0 109.346 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 49' ' ' HIS . . . . . 0.507 ' CE1' ' HB2' ' A' ' 64' ' ' GLU . 2.4 p80 -70.55 136.31 49.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 0.0 109.608 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 50' ' ' PHE . . . . . 0.553 ' CZ ' ' CD1' ' A' ' 65' ' ' PHE . 52.3 p90 -107.02 152.76 23.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 111.01 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 51' ' ' LYS . . . . . 0.647 ' HG2' HG21 ' A' ' 44' ' ' VAL . 0.0 OUTLIER -113.66 146.32 39.97 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.55 1.156 . . . . 0.0 109.279 -179.964 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 52' ' ' PHE . . . . . 0.431 ' N ' ' HG3' ' A' ' 51' ' ' LYS . 13.8 t80 -130.49 158.74 39.1 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.441 1.088 . . . . 0.0 110.959 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 53' ' ' THR . . . . . 0.42 ' CG2' HG12 ' A' ' 60' ' ' VAL . 36.8 m -132.1 143.25 49.88 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.114 . . . . 0.0 110.434 179.938 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 54' ' ' ILE . . . . . 0.55 HG22 ' H ' ' A' ' 56' ' ' ALA . 21.8 mt -107.77 134.02 50.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 109.267 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 55' ' ' THR . . . . . 0.608 ' O ' HG22 ' A' ' 55' ' ' THR . 23.1 m -118.69 34.85 5.02 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.489 1.118 . . . . 0.0 110.446 179.917 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 56' ' ' ALA . . . . . 0.55 ' H ' HG22 ' A' ' 54' ' ' ILE . . . -97.67 159.98 14.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.287 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 46.54 28.1 3.32 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.506 1.129 . . . . 0.0 110.98 -179.965 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 10.8 t 52.36 33.56 13.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 0.763 . . . . 0.0 109.923 179.868 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.22 144.47 50.76 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.485 1.116 . . . . 0.0 109.268 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.42 HG12 ' CG2' ' A' ' 53' ' ' THR . 0.0 OUTLIER -114.44 149.52 16.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.554 1.159 . . . . 0.0 109.313 -179.982 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 69.2 mt -138.64 131.97 39.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 109.266 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 2.1 pt20 -104.02 118.32 36.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 110.259 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -156.68 147.04 21.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 109.339 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 64' ' ' GLU . . . . . 0.507 ' HB2' ' CE1' ' A' ' 49' ' ' HIS . 0.8 OUTLIER -111.73 147.13 36.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 110.341 179.985 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 65' ' ' PHE . . . . . 0.689 ' CD2' HD11 ' A' ' 73' ' ' LEU . 21.6 t80 -127.2 138.99 53.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 111.003 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 38.1 m -104.06 143.97 32.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.349 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 67' ' ' VAL . . . . . 0.725 HG13 HG12 ' A' ' 85' ' ' VAL . 3.9 t -96.34 161.18 2.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.274 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 89.33 -33.16 4.41 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.489 1.118 . . . . 0.0 111.035 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 13.4 pt-20 -124.33 160.84 27.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.571 0.807 . . . . 0.0 110.287 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -79.25 136.96 37.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 110.277 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 71' ' ' CYS . . . . . 0.527 ' HB2' ' CE2' ' A' ' 65' ' ' PHE . 28.1 m -124.88 166.71 15.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.391 1.057 . . . . 0.0 108.335 179.956 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 3.5 pt-20 -98.37 123.12 42.31 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.538 1.149 . . . . 0.0 110.326 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 73' ' ' LEU . . . . . 0.689 HD11 ' CD2' ' A' ' 65' ' ' PHE . 26.6 mt -127.73 137.11 52.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.464 1.102 . . . . 0.0 109.344 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -74.22 119.33 18.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 110.343 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 75' ' ' THR . . . . . 0.499 ' O ' ' CB ' ' A' ' 76' ' ' MET . 17.5 m -62.66 -12.49 23.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 110.388 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 76' ' ' MET . . . . . 0.499 ' CB ' ' O ' ' A' ' 75' ' ' THR . 8.7 ttp 80.85 -4.78 1.74 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.55 1.156 . . . . 0.0 111.021 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 1.5 t -98.13 1.8 47.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 110.398 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 113.22 -37.76 3.49 Favored Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.548 1.155 . . . . 0.0 111.016 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 1.8 mm-40 -85.41 161.29 19.5 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.464 0.743 . . . . 0.0 110.313 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 38.7 pttt -119.38 130.02 55.11 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 0.0 109.322 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 31.7 m -120.77 147.87 24.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.575 1.172 . . . . 0.0 109.267 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 82' ' ' LYS . . . . . 0.4 ' HA ' ' O ' ' A' ' 71' ' ' CYS . 0.2 OUTLIER -100.68 110.85 23.0 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.491 1.12 . . . . 0.0 109.211 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 83' ' ' THR . . . . . 0.919 HG21 ' CE1' ' A' ' 97' ' ' PHE . 0.0 OUTLIER -105.91 155.13 19.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.419 179.96 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 8.5 p -115.0 145.59 20.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.513 1.133 . . . . 0.0 109.247 -179.942 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 85' ' ' VAL . . . . . 0.725 HG12 HG13 ' A' ' 67' ' ' VAL . 76.1 t -113.17 122.35 67.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.556 1.16 . . . . 0.0 109.262 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -113.9 159.37 19.94 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 110.336 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.9 mt -120.46 137.18 54.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.348 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 34.7 tt0 -132.72 146.36 51.8 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.519 1.137 . . . . 0.0 110.329 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 68.05 -117.62 8.74 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.55 1.156 . . . . 0.0 111.009 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -148.71 22.8 1.0 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 0.777 . . . . 0.0 109.247 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 91' ' ' ASN . . . . . 0.431 HD22 ' HZ ' ' A' ' 5' ' ' PHE . 0.1 OUTLIER 173.93 48.27 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.536 1.148 . . . . 0.0 109.312 179.944 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 52.3 mttt -144.61 132.71 21.57 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.455 1.097 . . . . 0.0 109.297 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 4.5 mp -115.86 131.31 56.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.263 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 15.9 t -121.18 116.85 50.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.462 1.101 . . . . 0.0 109.303 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -134.11 147.34 50.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 110.399 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 96' ' ' THR . . . . . . . . . . . . . 2.3 m -121.32 160.31 24.24 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.472 1.107 . . . . 0.0 110.356 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 97' ' ' PHE . . . . . 0.919 ' CE1' HG21 ' A' ' 83' ' ' THR . 0.7 OUTLIER -142.72 121.12 12.37 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.526 1.141 . . . . 0.0 110.969 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 98' ' ' LYS . . . . . 0.436 ' HG3' ' N ' ' A' ' 99' ' ' ASN . 7.4 ptpt 43.75 -131.57 0.72 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.483 1.115 . . . . 0.0 109.31 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 99' ' ' ASN . . . . . 0.436 ' N ' ' HG3' ' A' ' 98' ' ' LYS . 0.9 OUTLIER -90.71 18.38 6.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 109.288 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 100' ' ' ILE . . . . . . . . . . . . . 48.5 mt -103.35 135.37 41.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 109.363 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 2.9 tttm -96.25 118.68 33.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.431 1.082 . . . . 0.0 109.285 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -119.63 144.78 46.95 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.545 1.153 . . . . 0.0 110.025 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 98.6 t -146.08 121.12 2.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.56 1.163 . . . . 0.0 109.285 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -109.75 139.11 45.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 0.0 110.404 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -145.7 135.99 23.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.105 . . . . 0.0 110.288 -179.921 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 106' ' ' LEU . . . . . 0.527 ' HG ' ' CE2' ' A' ' 5' ' ' PHE . 0.5 OUTLIER -103.24 122.65 45.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 0.0 109.288 179.951 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 6.9 t-20 -139.17 117.07 11.61 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.526 1.141 . . . . 0.0 109.246 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 56.87 -131.88 52.02 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.489 1.118 . . . . 0.0 110.965 179.92 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -103.63 13.67 32.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.551 0.795 . . . . 0.0 109.309 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 110' ' ' ILE . . . . . . . . . . . . . 90.3 mt -113.32 155.31 14.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.454 1.096 . . . . 0.0 109.293 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 49.2 mt -134.97 117.26 21.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.143 . . . . 0.0 109.293 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 7.6 m -101.51 141.0 35.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.133 . . . . 0.0 110.381 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 14.5 t-20 -127.15 129.65 48.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.304 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 1.2 p -101.3 127.54 47.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.559 1.162 . . . . 0.0 110.446 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 4.0 mmt -131.46 125.38 32.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.11 . . . . 0.0 111.028 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -124.65 126.66 46.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.154 . . . . 0.0 110.395 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 117' ' ' LEU . . . . . 0.41 ' O ' ' N ' ' A' ' 119' ' ' ASP . 0.5 OUTLIER -125.3 100.98 6.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 0.0 109.318 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 63.15 -79.03 0.03 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.501 1.125 . . . . 0.0 111.015 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 119' ' ' ASP . . . . . 0.41 ' N ' ' O ' ' A' ' 117' ' ' LEU . 18.0 p-10 -139.04 20.27 2.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 0.764 . . . . 0.0 109.286 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 120' ' ' ILE . . . . . 0.426 ' CG2' ' CZ ' ' A' ' 122' ' ' PHE . 22.4 mt -118.06 119.44 61.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 7.5 p -114.33 127.25 71.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.44 1.088 . . . . 0.0 109.311 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 122' ' ' PHE . . . . . 0.426 ' CZ ' ' CG2' ' A' ' 120' ' ' ILE . 38.8 m-85 -118.12 166.97 11.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.568 1.168 . . . . 0.0 110.992 179.936 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 6.1 tttm -134.74 157.64 46.19 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.468 1.105 . . . . 0.0 109.274 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 3.6 ttt85 -135.55 138.92 43.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.326 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 4.2 mp -131.43 124.86 55.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.435 1.085 . . . . 0.0 109.288 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 40.4 m -152.97 127.01 9.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.11 . . . . 0.0 110.002 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -99.55 168.56 9.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.597 1.186 . . . . 0.0 109.262 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 2.5 ttt85 -68.32 133.55 48.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 110.28 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 129' ' ' ILE . . . . . 0.695 HG22 ' O ' ' A' ' 129' ' ' ILE . 37.8 mt . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.507 1.129 . . . . 0.0 109.323 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 N-CA-C 110.953 -0.859 . . . . 0.0 110.953 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -161.51 126.96 3.62 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.492 0.76 . . . . 0.0 109.957 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER 60.97 152.84 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.499 1.125 . . . . 0.0 111.014 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 3.8 m 61.6 154.47 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.988 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER 177.13 93.37 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 0.0 111.006 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -76.7 114.53 15.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.145 . . . . 0.0 109.967 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -139.86 -179.28 17.62 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.532 1.145 . . . . 0.0 110.951 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -112.83 132.96 55.05 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.527 0.78 . . . . 0.0 109.381 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' TYR . . . . . 0.576 ' CE2' ' CB ' ' A' ' 126' ' ' SER . 3.1 t80 -112.37 134.61 53.81 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 110.961 -179.924 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' GLN . . . . . 0.515 ' HG2' HG22 ' A' ' 40' ' ' VAL . 0.2 OUTLIER -133.19 125.02 28.49 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.431 1.082 . . . . 0.0 110.28 179.986 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.722 HD12 ' N ' ' A' ' 12' ' ' GLN . 0.4 OUTLIER -60.42 113.77 2.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.135 . . . . 0.0 109.339 179.973 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.722 ' N ' HD12 ' A' ' 11' ' ' LEU . 4.5 mt-30 -92.18 -59.95 1.97 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 110.291 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -142.81 154.28 44.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.43 1.082 . . . . 0.0 110.035 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 38.2 tt0 -143.39 154.21 43.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.553 1.158 . . . . 0.0 110.272 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.3 pt-20 -126.41 122.47 35.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.463 1.102 . . . . 0.0 110.307 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 10.1 m120 57.03 49.21 14.21 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.477 1.11 . . . . 0.0 109.295 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' PHE . . . . . 0.454 ' CD1' ' N ' ' A' ' 18' ' ' GLU . 21.6 p90 -69.09 -37.75 78.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 111.032 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.994 ' HG2' HG21 ' A' ' 31' ' ' ILE . 7.1 mt-10 -64.39 -43.27 94.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 0.0 110.312 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 0.492 ' HB3' ' HE1' ' A' ' 122' ' ' PHE . . . -43.09 -39.39 2.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.338 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 15.6 t80 -64.46 -42.14 96.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.42 1.075 . . . . 0.0 110.993 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' MET . . . . . 0.53 ' HG3' HD22 ' A' ' 26' ' ' LEU . 0.0 OUTLIER -75.0 -36.26 61.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.556 1.16 . . . . 0.0 110.967 -179.959 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 16.9 mmtt -69.97 -25.73 63.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.25 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -67.12 -37.18 83.42 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.566 1.166 . . . . 0.0 109.305 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 1.01 ' CD1' HD13 ' A' ' 26' ' ' LEU . 23.8 pt -89.55 -23.22 6.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.487 1.117 . . . . 0.0 109.338 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 96.04 50.54 1.9 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.458 1.099 . . . . 0.0 110.974 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 1.01 HD13 ' CD1' ' A' ' 24' ' ' ILE . 1.3 mp -91.93 149.46 38.94 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.536 0.786 . . . . 0.0 109.27 -179.928 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 27' ' ' PRO . . . . . 0.638 ' O ' HD12 ' A' ' 31' ' ' ILE . 18.4 Cg_endo -74.95 171.14 18.89 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.52 1.8 . . . . 0.0 110.996 -179.946 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 2.6 tt0 -76.52 -40.93 48.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 0.0 110.315 179.938 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -57.36 -39.27 75.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 110.32 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.553 HD12 ' CG ' ' A' ' 27' ' ' PRO . 20.0 mt -71.98 -44.68 63.13 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.536 1.147 . . . . 0.0 109.27 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.994 HG21 ' HG2' ' A' ' 18' ' ' GLU . 21.2 mt -64.23 -45.32 96.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.552 1.158 . . . . 0.0 109.294 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 15.8 tt0 -67.54 -27.01 66.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.145 . . . . 0.0 110.262 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.3 mttp -78.48 -5.14 51.72 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.553 1.158 . . . . 0.0 109.294 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -115.42 -44.56 0.65 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.521 1.138 . . . . 0.0 111.013 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 14.0 pttt -67.01 -21.47 65.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.561 0.8 . . . . 0.0 109.259 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 38.2 t70 -85.96 -11.42 53.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.261 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 19.6 mt -118.77 119.67 61.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.301 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.939 ' O ' HG23 ' A' ' 40' ' ' VAL . 0.9 OUTLIER -63.81 94.96 0.1 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 109.231 -179.955 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -39.54 111.96 0.23 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.534 1.146 . . . . 0.0 111.059 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 40' ' ' VAL . . . . . 0.939 HG23 ' O ' ' A' ' 38' ' ' LYS . 73.6 t -116.81 141.08 36.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.483 0.755 . . . . 0.0 109.341 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 59.8 p -153.79 142.23 20.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 0.0 109.971 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 7.4 mt-10 -108.18 137.86 45.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 110.283 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 43' ' ' ILE . . . . . . . . . . . . . 14.7 mt -98.7 123.34 51.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.432 1.083 . . . . 0.0 109.283 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.494 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 53.7 t -107.88 132.21 56.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.365 179.95 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.492 ' HB2' ' CE1' ' A' ' 50' ' ' PHE . 1.3 pp0? -128.99 150.03 50.57 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.556 1.16 . . . . 0.0 110.31 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 46' ' ' ASN . . . . . 0.438 ' N ' ' O ' ' A' ' 49' ' ' HIS . 12.4 m-20 -162.18 64.38 0.23 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.325 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.416 ' O ' ' CB ' ' A' ' 48' ' ' LYS . . . 52.92 84.6 0.03 OUTLIER Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.543 1.152 . . . . 0.0 110.979 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 48' ' ' LYS . . . . . 0.416 ' CB ' ' O ' ' A' ' 47' ' ' GLY . 2.4 mttp 81.41 -53.43 0.28 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 0.758 . . . . 0.0 109.299 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 49' ' ' HIS . . . . . 0.464 ' CG ' ' OG1' ' A' ' 66' ' ' THR . 1.8 m80 -72.25 129.15 37.75 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.583 1.177 . . . . 0.0 109.618 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 50' ' ' PHE . . . . . 0.492 ' CE1' ' HB2' ' A' ' 45' ' ' GLN . 3.9 m-85 -131.19 136.51 48.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 0.0 110.961 -179.947 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 51' ' ' LYS . . . . . 0.494 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 4.7 mttt -103.84 153.29 20.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.148 . . . . 0.0 109.245 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -136.17 157.33 47.07 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.496 1.122 . . . . 0.0 110.982 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 53' ' ' THR . . . . . 0.527 HG23 HG12 ' A' ' 60' ' ' VAL . 2.7 m -135.23 143.16 46.2 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 110.431 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 54' ' ' ILE . . . . . 0.564 HD12 ' HB ' ' A' ' 61' ' ' ILE . 37.3 mt -110.86 120.48 61.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.338 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 55' ' ' THR . . . . . 0.411 ' O ' HG22 ' A' ' 55' ' ' THR . 67.1 m -107.89 51.54 0.74 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.556 1.16 . . . . 0.0 110.368 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 56' ' ' ALA . . . . . 0.4 ' O ' ' C ' ' A' ' 57' ' ' GLY . . . -84.36 132.93 34.55 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 57' ' ' GLY . . . . . 0.4 ' C ' ' O ' ' A' ' 56' ' ' ALA . . . 37.71 -103.85 0.03 OUTLIER Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.562 1.164 . . . . 0.0 111.082 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -137.51 74.95 1.5 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.504 0.767 . . . . 0.0 110.022 179.91 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 16.6 pttm -177.02 131.3 0.18 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.461 1.101 . . . . 0.0 109.277 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.527 HG12 HG23 ' A' ' 53' ' ' THR . 0.0 OUTLIER -115.58 152.83 17.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.343 -179.99 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 61' ' ' ILE . . . . . 0.564 ' HB ' HD12 ' A' ' 54' ' ' ILE . 42.7 mt -128.55 139.46 51.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.443 1.089 . . . . 0.0 109.297 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 2.5 pt20 -108.79 119.36 39.32 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.531 1.144 . . . . 0.0 110.281 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -156.4 142.04 17.76 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 109.305 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 64' ' ' GLU . . . . . . . . . . . . . 24.1 pt-20 -120.99 140.58 51.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 110.293 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 8.1 p90 -134.93 148.33 50.02 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 111.043 179.965 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 66' ' ' THR . . . . . 0.464 ' OG1' ' CG ' ' A' ' 49' ' ' HIS . 19.2 m -116.39 154.58 30.03 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 110.438 179.909 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 67' ' ' VAL . . . . . 0.855 HG23 ' HB ' ' A' ' 85' ' ' VAL . 1.1 p -83.57 -161.87 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 109.258 -179.898 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 68' ' ' GLY . . . . . 0.63 ' N ' HG13 ' A' ' 67' ' ' VAL . . . 77.98 -50.38 3.34 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.578 1.174 . . . . 0.0 111.003 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 11.0 pt-20 -125.16 169.29 12.36 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.572 0.807 . . . . 0.0 110.309 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 70' ' ' GLU . . . . . 0.425 ' HA ' ' O ' ' A' ' 83' ' ' THR . 8.6 pt-20 -81.61 125.85 31.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.23 -179.935 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 71' ' ' CYS . . . . . 0.412 ' O ' ' HA ' ' A' ' 82' ' ' LYS . 57.2 m -106.11 164.17 12.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.089 . . . . 0.0 108.255 -179.944 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 72' ' ' GLU . . . . . 0.464 ' O ' HD23 ' A' ' 73' ' ' LEU . 0.4 OUTLIER -87.18 144.57 26.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 110.185 -179.931 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 73' ' ' LEU . . . . . 0.877 HD12 HG21 ' A' ' 83' ' ' THR . 19.5 mt -133.07 147.1 52.18 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.605 1.191 . . . . 0.0 109.39 179.927 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 31.9 mt-10 -103.49 111.94 24.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.421 1.076 . . . . 0.0 110.343 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 75' ' ' THR . . . . . 0.441 HG22 ' N ' ' A' ' 76' ' ' MET . 4.0 m -56.93 -90.51 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.516 1.135 . . . . 0.0 110.446 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 76' ' ' MET . . . . . 0.441 ' N ' HG22 ' A' ' 75' ' ' THR . 2.1 mtm 177.98 -34.76 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 0.0 111.002 179.929 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 17.2 p -84.14 8.18 16.45 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.585 1.178 . . . . 0.0 110.409 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 93.17 45.51 3.53 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.493 1.12 . . . . 0.0 111.007 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -129.93 131.17 45.89 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.463 0.743 . . . . 0.0 110.286 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 3.9 pttp -113.14 119.8 39.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.318 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 0.7 OUTLIER -121.89 147.7 25.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.483 1.115 . . . . 0.0 109.248 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 82' ' ' LYS . . . . . 0.412 ' HA ' ' O ' ' A' ' 71' ' ' CYS . 0.0 OUTLIER -101.21 110.4 22.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 109.26 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 83' ' ' THR . . . . . 0.877 HG21 HD12 ' A' ' 73' ' ' LEU . 0.0 OUTLIER -106.47 154.57 20.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 110.349 -179.993 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 4.2 p -121.36 146.33 26.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.271 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 85' ' ' VAL . . . . . 0.855 ' HB ' HG23 ' A' ' 67' ' ' VAL . 94.6 t -118.66 127.2 75.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 109.263 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 86' ' ' GLN . . . . . 0.434 ' N ' ' O ' ' A' ' 94' ' ' VAL . 2.2 mt-30 -118.63 153.74 33.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.112 . . . . 0.0 110.284 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 87' ' ' LEU . . . . . 0.59 ' C ' HD12 ' A' ' 87' ' ' LEU . 0.7 OUTLIER -106.66 141.29 38.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.458 1.099 . . . . 0.0 109.292 -179.93 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -144.9 158.07 43.93 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 1.109 . . . . 0.0 110.304 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 58.69 -120.42 22.29 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.432 1.083 . . . . 0.0 110.995 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -121.02 -41.55 2.54 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 0.763 . . . . 0.0 109.286 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 65.3 m-80 -138.08 50.29 1.91 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.116 . . . . 0.0 109.337 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 3.1 mtmt -119.62 145.54 46.35 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.511 1.132 . . . . 0.0 109.264 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 93' ' ' LEU . . . . . 0.489 HD23 ' CG1' ' A' ' 85' ' ' VAL . 1.3 mp -129.84 127.39 40.14 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 109.299 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 94' ' ' VAL . . . . . 0.434 ' O ' ' N ' ' A' ' 86' ' ' GLN . 16.2 t -116.97 116.84 53.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.484 1.115 . . . . 0.0 109.35 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -133.89 147.17 51.1 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 110.363 -179.92 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 96' ' ' THR . . . . . . . . . . . . . 1.7 m -123.67 158.28 31.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.122 . . . . 0.0 110.418 179.935 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 97' ' ' PHE . . . . . 0.488 ' O ' ' C ' ' A' ' 98' ' ' LYS . 0.0 OUTLIER -114.65 172.28 7.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.11 . . . . 0.0 111.059 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 98' ' ' LYS . . . . . 0.488 ' C ' ' O ' ' A' ' 97' ' ' PHE . 0.0 OUTLIER -33.37 -43.6 0.12 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.471 1.107 . . . . 0.0 109.268 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 99' ' ' ASN . . . . . 0.459 ' N ' ' CD ' ' A' ' 98' ' ' LYS . 0.2 OUTLIER -163.19 44.56 0.12 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.112 . . . . 0.0 109.28 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 100' ' ' ILE . . . . . 0.466 ' HB ' ' CB ' ' A' ' 97' ' ' PHE . 59.7 mt -138.18 124.9 26.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 0.0 109.364 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 11.2 tptt -84.75 119.92 25.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 109.25 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 9.0 t -121.05 150.09 41.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.443 1.09 . . . . 0.0 110.057 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 103' ' ' VAL . . . . . 0.416 ' N ' ' OG1' ' A' ' 114' ' ' THR . 24.8 t -141.09 121.18 12.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.135 . . . . 0.0 109.302 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -109.5 139.11 44.89 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.578 1.174 . . . . 0.0 110.414 -179.951 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 16.7 pt-20 -145.79 155.62 43.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.433 1.083 . . . . 0.0 110.31 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 8.8 tp -117.87 118.96 33.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 107' ' ' ASN . . . . . 0.434 ' O ' ' N ' ' A' ' 109' ' ' ASP . 17.0 t30 -133.5 122.36 23.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.137 . . . . 0.0 109.323 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 37.98 -95.78 0.01 OUTLIER Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.495 1.122 . . . . 0.0 110.989 -179.945 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 109' ' ' ASP . . . . . 0.434 ' N ' ' O ' ' A' ' 107' ' ' ASN . 92.3 m-20 -135.18 17.33 3.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.427 0.722 . . . . 0.0 109.263 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 110' ' ' ILE . . . . . . . . . . . . . 11.8 mm -117.9 126.79 75.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 109.31 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -117.44 120.99 66.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.13 . . . . 0.0 109.327 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 94.0 m -102.19 133.91 46.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 110.462 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 6.2 t-20 -116.44 130.38 56.73 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.556 1.16 . . . . 0.0 109.338 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 114' ' ' THR . . . . . 0.416 ' OG1' ' N ' ' A' ' 103' ' ' VAL . 23.0 p -99.07 125.82 44.66 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.554 1.159 . . . . 0.0 110.441 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -136.03 125.73 25.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 111.086 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 1.9 t -114.53 116.28 28.57 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.476 1.11 . . . . 0.0 110.407 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 117' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -136.01 134.68 38.79 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.485 1.116 . . . . 0.0 109.291 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 50.41 37.08 31.57 Favored Glycine 0 CA--C 1.529 0.912 0 O-C-N 124.484 1.115 . . . . 0.0 111.001 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 119' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER 67.27 22.65 9.57 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 0.738 . . . . 0.0 109.34 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 120' ' ' ILE . . . . . . . . . . . . . 9.1 mt -119.31 119.71 61.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.511 1.132 . . . . 0.0 109.31 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 11.1 p -104.01 128.01 57.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.14 . . . . 0.0 109.333 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 122' ' ' PHE . . . . . 0.492 ' HE1' ' HB3' ' A' ' 19' ' ' ALA . 34.9 m-85 -112.87 159.7 18.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 111.01 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 19.6 ttmt -115.37 140.57 49.01 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 109.308 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 31.3 mtt85 -121.01 135.84 55.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.417 1.073 . . . . 0.0 110.262 -179.944 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 3.4 mt -131.01 122.87 52.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.295 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 126' ' ' SER . . . . . 0.576 ' CB ' ' CE2' ' A' ' 9' ' ' TYR . 28.2 t -143.55 140.57 30.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 109.983 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 3.5 ttpt -101.8 156.45 17.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.281 179.941 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 14.2 ttp85 -65.37 105.98 1.27 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.091 . . . . 0.0 110.327 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 129' ' ' ILE . . . . . . . . . . . . . 56.9 mt . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 0.0 109.267 -179.976 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.006 0 N-CA-C 110.989 -0.844 . . . . 0.0 110.989 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -171.64 107.22 0.23 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.482 0.754 . . . . 0.0 110.003 -179.956 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 5.3 ttp -119.02 106.06 12.06 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 110.987 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' SER . . . . . 0.435 ' O ' ' CG ' ' A' ' 5' ' ' PHE . 95.9 p -172.47 146.92 1.82 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 110.016 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.435 ' CG ' ' O ' ' A' ' 4' ' ' SER . 92.5 m-85 -160.41 68.76 0.37 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 111.011 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 4.7 t -80.78 93.53 6.24 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.507 1.129 . . . . 0.0 109.925 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -134.44 -173.37 13.11 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.474 1.109 . . . . 0.0 111.02 179.941 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -114.97 133.7 55.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 0.781 . . . . 0.0 109.301 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' TYR . . . . . 0.728 ' CZ ' HD12 ' A' ' 111' ' ' ILE . 47.3 m-85 -121.5 146.13 47.24 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 111.077 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -121.61 139.43 53.54 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.576 1.172 . . . . 0.0 110.326 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.772 ' O ' HD22 ' A' ' 11' ' ' LEU . 0.0 OUTLIER -59.4 129.92 44.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.308 179.964 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 6.3 mm100 -100.83 -52.75 3.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 110.359 179.928 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -147.62 163.87 35.26 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.432 1.083 . . . . 0.0 110.036 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -139.85 149.49 43.51 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.45 1.094 . . . . 0.0 110.319 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 9.9 tt0 -137.92 125.21 21.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 110.31 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 39.7 m-80 49.26 48.01 21.53 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.535 1.147 . . . . 0.0 109.366 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 74.2 t80 -75.45 -37.87 60.05 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.541 1.151 . . . . 0.0 110.96 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 7.6 mt-10 -66.94 -22.2 65.95 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.141 . . . . 0.0 110.229 -179.936 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -63.59 -42.2 98.3 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.511 1.132 . . . . 0.0 109.248 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' PHE . . . . . 0.569 ' CE1' ' HB2' ' A' ' 117' ' ' LEU . 14.2 t80 -64.79 -27.62 69.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 111.029 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' MET . . . . . 0.442 ' HB3' HD11 ' A' ' 31' ' ' ILE . 0.0 OUTLIER -81.58 -35.96 29.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 111.004 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.21 -27.65 65.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.314 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.25 -36.81 83.96 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.468 1.105 . . . . 0.0 109.327 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 44.7 pt -86.48 -23.48 6.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.337 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 99.71 46.23 1.98 Allowed Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.514 1.133 . . . . 0.0 110.95 179.933 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.747 HD13 ' HD2' ' A' ' 27' ' ' PRO . 0.3 OUTLIER -91.48 137.58 25.83 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.519 0.776 . . . . 0.0 109.324 179.981 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 27' ' ' PRO . . . . . 0.747 ' HD2' HD13 ' A' ' 26' ' ' LEU . 18.2 Cg_endo -74.95 172.07 17.07 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.569 1.826 . . . . 0.0 110.985 179.928 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -75.73 -30.99 59.43 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.517 1.135 . . . . 0.0 110.289 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -61.88 -47.07 86.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.45 1.094 . . . . 0.0 110.316 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 18.7 mt -71.82 -36.43 70.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.576 1.172 . . . . 0.0 109.319 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.485 HD12 ' O ' ' A' ' 27' ' ' PRO . 32.0 mt -67.5 -44.49 86.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.46 1.1 . . . . 0.0 109.341 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 4.1 tt0 -70.36 -27.0 63.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 1.101 . . . . 0.0 110.356 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -78.01 -44.12 27.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.34 179.928 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -69.83 -36.48 74.41 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.535 1.147 . . . . 0.0 110.985 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 1.5 tttt -64.0 -22.73 67.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 0.785 . . . . 0.0 109.273 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 7.7 t70 -83.55 -8.78 59.27 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.477 1.111 . . . . 0.0 109.331 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 37' ' ' ILE . . . . . 0.443 ' O ' ' N ' ' A' ' 39' ' ' GLY . 54.6 mt -107.51 108.28 24.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 0.0 109.305 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 13.7 mttp -54.55 90.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.422 1.076 . . . . 0.0 109.326 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 39' ' ' GLY . . . . . 0.443 ' N ' ' O ' ' A' ' 37' ' ' ILE . . . -54.31 108.28 0.85 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.523 1.139 . . . . 0.0 110.963 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 40' ' ' VAL . . . . . 0.43 HG23 ' O ' ' A' ' 9' ' ' TYR . 9.8 p -103.66 141.74 18.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.394 0.702 . . . . 0.0 109.3 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 84.5 p -116.02 112.08 21.27 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.512 1.132 . . . . 0.0 110.036 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -93.03 127.24 38.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.436 1.085 . . . . 0.0 110.263 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 43' ' ' ILE . . . . . 0.612 HG23 ' HE2' ' A' ' 50' ' ' PHE . 20.9 mt -108.95 121.19 61.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.444 1.09 . . . . 0.0 109.306 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.491 ' O ' ' CD2' ' A' ' 50' ' ' PHE . 42.9 t -109.63 123.7 65.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.501 1.126 . . . . 0.0 109.252 -179.934 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -134.41 127.25 31.18 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.126 . . . . 0.0 110.299 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 7.9 t-20 -143.17 78.98 1.63 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.476 1.11 . . . . 0.0 109.277 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 82.64 -102.08 2.31 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.516 1.135 . . . . 0.0 110.967 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 15.4 mmtp -110.25 -13.46 14.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 0.774 . . . . 0.0 109.345 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 49' ' ' HIS . . . . . . . . . . . . . 1.8 m-70 -97.02 130.99 44.26 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.601 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 50' ' ' PHE . . . . . 0.612 ' HE2' HG23 ' A' ' 43' ' ' ILE . 0.8 OUTLIER -127.22 132.55 50.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.155 . . . . 0.0 111.003 180.0 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 51' ' ' LYS . . . . . 0.488 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 1.3 mtmm -105.05 154.14 20.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 38.0 t80 -133.35 157.72 44.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 110.982 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 53' ' ' THR . . . . . 0.627 HG23 HG12 ' A' ' 60' ' ' VAL . 13.7 m -128.52 143.11 50.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 110.404 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 8.6 mt -115.76 130.86 69.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.446 1.091 . . . . 0.0 109.278 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 41.6 m -123.46 73.06 1.16 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.435 1.084 . . . . 0.0 110.395 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -117.05 89.41 3.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 109.323 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 103.01 40.41 2.47 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.446 1.091 . . . . 0.0 110.946 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 4.6 t 52.26 35.33 16.68 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.497 0.763 . . . . 0.0 109.961 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 9.7 pttt -122.78 169.62 10.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.578 1.174 . . . . 0.0 109.266 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.627 HG12 HG23 ' A' ' 53' ' ' THR . 0.1 OUTLIER -132.93 153.94 38.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.47 1.106 . . . . 0.0 109.34 -179.944 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 21.1 mt -137.5 137.17 46.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 109.306 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 1.1 pp0? -100.56 120.72 40.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 110.294 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 8.3 m-20 -156.46 142.23 17.85 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 64' ' ' GLU . . . . . . . . . . . . . 6.5 pt-20 -115.31 151.29 34.84 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.51 1.131 . . . . 0.0 110.277 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 1.6 t80 -137.96 140.9 40.47 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.456 1.098 . . . . 0.0 111.022 179.945 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 72.2 m -116.87 153.95 31.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 67' ' ' VAL . . . . . 0.795 HG13 HG13 ' A' ' 85' ' ' VAL . 0.4 OUTLIER -94.55 148.42 4.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.094 . . . . 0.0 109.289 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 85.25 -15.24 45.98 Favored Glycine 0 CA--C 1.528 0.891 0 O-C-N 124.514 1.134 . . . . 0.0 111.016 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 19.1 mm-40 -124.66 150.54 45.97 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 0.726 . . . . 0.0 110.333 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -86.24 136.91 32.99 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 110.324 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 71' ' ' CYS . . . . . . . . . . . . . 7.7 m -125.94 149.31 48.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 108.271 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 72' ' ' GLU . . . . . 0.405 ' HA ' ' O ' ' A' ' 81' ' ' VAL . 5.4 tt0 -110.37 118.55 36.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 110.264 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -124.83 142.88 51.13 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.611 1.194 . . . . 0.0 109.327 179.955 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 74' ' ' GLU . . . . . 0.4 ' HA ' ' O ' ' A' ' 79' ' ' GLU . 1.6 mp0 -74.19 112.17 10.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.255 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 75' ' ' THR . . . . . . . . . . . . . 88.8 m -41.96 -65.74 0.42 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.145 . . . . 0.0 110.358 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 3.7 tpp 176.69 -34.48 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 0.0 111.007 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 58.3 m -86.72 8.65 21.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.122 . . . . 0.0 110.455 179.92 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 104.86 -29.21 12.16 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.489 1.118 . . . . 0.0 110.955 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 79' ' ' GLU . . . . . 0.4 ' O ' ' HA ' ' A' ' 74' ' ' GLU . 3.2 mt-10 -49.21 133.04 19.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.554 0.797 . . . . 0.0 110.302 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.48 112.8 22.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.426 1.079 . . . . 0.0 109.353 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.405 ' O ' ' HA ' ' A' ' 72' ' ' GLU . 4.3 m -120.66 150.39 23.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.547 1.155 . . . . 0.0 109.337 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.67 110.92 23.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.448 1.093 . . . . 0.0 109.245 -179.967 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 83' ' ' THR . . . . . 0.754 HG22 ' HA ' ' A' ' 97' ' ' PHE . 1.5 p -105.76 152.25 23.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 0.0 110.412 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -121.03 133.46 67.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.578 1.174 . . . . 0.0 109.314 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 85' ' ' VAL . . . . . 0.795 HG13 HG13 ' A' ' 67' ' ' VAL . 0.3 OUTLIER -104.87 125.5 59.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 109.301 -179.978 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -119.06 160.22 22.45 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.466 1.104 . . . . 0.0 110.326 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 87' ' ' LEU . . . . . 0.646 ' C ' HD12 ' A' ' 87' ' ' LEU . 1.4 pp -114.34 142.6 46.12 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.554 1.159 . . . . 0.0 109.222 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -144.16 160.5 40.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 110.317 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 64.44 -135.41 39.13 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.477 1.11 . . . . 0.0 111.014 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -110.42 -18.17 13.3 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.522 0.777 . . . . 0.0 109.223 -179.945 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 13.7 p30 -167.54 66.27 0.08 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.461 1.101 . . . . 0.0 109.334 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 7.2 mttt -138.35 137.46 37.36 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 109.314 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 93' ' ' LEU . . . . . 0.483 HD13 ' HA ' ' A' ' 93' ' ' LEU . 3.2 mm? -112.92 128.75 56.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.321 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 23.4 t -119.87 116.97 52.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 109.319 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 95' ' ' THR . . . . . 0.508 ' HB ' HG23 ' A' ' 85' ' ' VAL . 0.5 OUTLIER -134.05 147.34 50.91 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 110.438 179.962 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 96' ' ' THR . . . . . 0.549 ' O ' HG22 ' A' ' 83' ' ' THR . 2.6 m -120.12 161.15 21.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.415 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 97' ' ' PHE . . . . . 0.754 ' HA ' HG22 ' A' ' 83' ' ' THR . 11.4 m-85 -134.65 164.45 27.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.524 1.14 . . . . 0.0 111.023 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 98' ' ' LYS . . . . . 0.475 ' C ' ' CD ' ' A' ' 98' ' ' LYS . 0.1 OUTLIER -46.52 115.45 1.03 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 99' ' ' ASN . . . . . 0.441 ' N ' ' HD3' ' A' ' 98' ' ' LYS . 24.8 t30 45.31 24.45 0.16 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.5 1.125 . . . . 0.0 109.271 179.905 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 100' ' ' ILE . . . . . 0.456 ' HB ' ' CB ' ' A' ' 97' ' ' PHE . 32.4 mt -130.69 135.17 60.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 109.275 -179.929 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 1.1 ttpm? -104.38 119.95 40.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 109.336 179.926 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 102' ' ' SER . . . . . 0.5 ' CB ' ' O ' ' A' ' 95' ' ' THR . 0.4 OUTLIER -112.08 149.31 32.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 110.061 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 2.6 t -145.49 120.92 3.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 109.266 -179.925 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -116.21 139.48 50.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 110.454 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 3.1 mp0 -136.77 128.84 29.51 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.512 1.133 . . . . 0.0 110.326 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -102.43 119.41 38.77 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 107' ' ' ASN . . . . . 0.504 ' CB ' ' O ' ' A' ' 110' ' ' ILE . 0.8 OUTLIER -134.27 118.65 17.79 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.528 1.143 . . . . 0.0 109.243 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 108' ' ' GLY . . . . . 0.495 ' O ' ' CB ' ' A' ' 109' ' ' ASP . . . -65.97 71.4 0.13 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.525 1.14 . . . . 0.0 110.966 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 109' ' ' ASP . . . . . 0.495 ' CB ' ' O ' ' A' ' 108' ' ' GLY . 0.7 OUTLIER 156.19 -39.45 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.52 0.776 . . . . 0.0 109.271 -179.996 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 110' ' ' ILE . . . . . 0.504 ' O ' ' CB ' ' A' ' 107' ' ' ASN . 7.3 mm -131.66 143.31 40.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.57 1.169 . . . . 0.0 109.304 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 111' ' ' ILE . . . . . 0.728 HD12 ' CZ ' ' A' ' 9' ' ' TYR . 2.2 tt -137.1 116.17 15.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.491 1.119 . . . . 0.0 109.359 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 6.8 t -120.77 138.24 54.11 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.456 1.098 . . . . 0.0 110.407 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 22.5 t-20 -129.3 131.25 46.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 109.376 179.908 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 4.1 p -99.21 138.81 35.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.523 1.139 . . . . 0.0 110.378 -179.935 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 115' ' ' MET . . . . . 0.486 ' SD ' ' CZ ' ' A' ' 20' ' ' PHE . 0.0 OUTLIER -140.18 123.92 17.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.418 1.074 . . . . 0.0 111.02 179.962 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 11.1 t -126.93 126.23 42.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.471 1.107 . . . . 0.0 110.422 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 117' ' ' LEU . . . . . 0.569 ' HB2' ' CE1' ' A' ' 20' ' ' PHE . 3.3 tt -144.59 122.32 11.88 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.515 1.135 . . . . 0.0 109.246 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 118' ' ' GLY . . . . . 0.466 ' O ' ' CB ' ' A' ' 119' ' ' ASP . . . 86.98 -41.83 3.12 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.52 1.138 . . . . 0.0 111.069 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 119' ' ' ASP . . . . . 0.466 ' CB ' ' O ' ' A' ' 118' ' ' GLY . 0.0 OUTLIER 158.96 -27.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.577 0.81 . . . . 0.0 109.274 179.952 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 120' ' ' ILE . . . . . . . . . . . . . 4.8 mt -85.24 120.82 36.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.323 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 10.6 p -107.23 129.8 60.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.411 1.069 . . . . 0.0 109.257 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 122' ' ' PHE . . . . . 0.506 ' CD1' ' C ' ' A' ' 122' ' ' PHE . 2.0 p90 -120.78 150.0 41.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.456 1.097 . . . . 0.0 111.052 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -111.31 153.82 25.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 0.0 109.218 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 3.0 ttt180 -131.16 124.79 31.43 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.46 1.1 . . . . 0.0 110.265 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 16.0 mt -99.31 140.47 18.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.454 1.096 . . . . 0.0 109.354 179.925 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -150.38 157.9 43.56 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 110.024 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -135.46 157.47 46.82 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.552 1.158 . . . . 0.0 109.298 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 4.0 tmm_? -73.19 131.97 42.65 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.489 1.118 . . . . 0.0 110.379 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 129' ' ' ILE . . . . . . . . . . . . . 1.9 pp . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.522 1.139 . . . . 0.0 109.278 -179.943 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.984 0 N-CA-C 111.02 -0.832 . . . . 0.0 111.02 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 90.2 p -168.99 97.62 0.37 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.524 0.779 . . . . 0.0 109.913 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -109.27 94.12 4.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.149 . . . . 0.0 110.988 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 91.5 p -173.93 154.43 2.35 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.547 1.154 . . . . 0.0 110.078 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 9.1 t80 -178.57 76.11 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.119 . . . . 0.0 111.012 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 80.8 p -62.33 102.76 0.33 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.466 1.104 . . . . 0.0 110.018 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -135.65 141.74 12.96 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.527 1.142 . . . . 0.0 111.007 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 8.7 ttmt -88.23 153.31 21.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 0.781 . . . . 0.0 109.283 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' TYR . . . . . 0.476 ' CE2' HG22 ' A' ' 111' ' ' ILE . 75.9 m-85 -139.6 145.15 38.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 110.995 -179.953 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 3.1 mt-30 -132.84 140.83 48.13 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.522 1.139 . . . . 0.0 110.366 179.923 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -42.7 117.17 0.98 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 109.265 -179.937 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 -111.81 -59.53 1.97 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 110.287 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -143.77 154.86 43.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.518 1.136 . . . . 0.0 110.03 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 79.3 mt-30 -147.4 152.16 37.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.537 1.148 . . . . 0.0 110.299 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' GLU . . . . . 0.594 ' O ' ' CD2' ' A' ' 122' ' ' PHE . 2.0 mt-10 -141.51 142.39 33.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.432 1.083 . . . . 0.0 110.277 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 22.9 m-80 51.0 45.65 27.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.567 1.167 . . . . 0.0 109.294 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 5.4 t80 -69.8 -46.76 65.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 110.955 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 8.6 tt0 -75.14 -24.58 58.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.417 1.073 . . . . 0.0 110.252 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -71.63 -45.9 60.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.154 . . . . 0.0 109.274 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 9.3 t80 -64.57 -25.66 68.07 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.555 1.16 . . . . 0.0 110.986 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 11.3 mmt -84.01 -34.85 24.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.56 1.163 . . . . 0.0 110.982 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 7.7 tptt -69.46 -29.05 66.64 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.544 1.152 . . . . 0.0 109.303 179.942 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -64.14 -37.62 88.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.339 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 40.7 pt -83.3 -25.24 7.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.128 . . . . 0.0 109.32 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 103.42 40.65 2.35 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.485 1.116 . . . . 0.0 110.989 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.779 HD13 ' HD2' ' A' ' 27' ' ' PRO . 0.4 OUTLIER -93.91 138.48 22.7 Favored Pre-proline 0 C--N 1.324 -0.518 0 O-C-N 124.501 0.765 . . . . 0.0 109.341 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 27' ' ' PRO . . . . . 0.779 ' HD2' HD13 ' A' ' 26' ' ' LEU . 18.0 Cg_endo -75.01 168.21 25.34 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.454 1.765 . . . . 0.0 110.954 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 9.3 tt0 -75.64 -28.59 58.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.436 1.085 . . . . 0.0 110.275 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -61.34 -47.69 84.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.123 . . . . 0.0 110.27 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 21.1 mt -71.68 -35.88 70.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.335 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 70.1 mt -67.75 -44.7 85.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 109.29 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 5.1 tt0 -68.99 -27.24 65.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 110.254 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 17.5 mttt -73.96 -51.99 14.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.142 . . . . 0.0 109.295 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -66.11 -39.63 94.72 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.491 1.119 . . . . 0.0 110.969 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 12.7 tttt -59.41 -19.7 49.25 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.58 0.811 . . . . 0.0 109.299 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 35.4 t70 -88.73 -9.02 53.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.498 1.124 . . . . 0.0 109.292 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 29.0 mt -111.05 110.1 30.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.448 1.093 . . . . 0.0 109.266 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.95 106.13 0.24 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -63.56 122.31 26.25 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.573 1.171 . . . . 0.0 111.031 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 40' ' ' VAL . . . . . . . . . . . . . 37.5 t -120.26 130.86 73.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.505 0.767 . . . . 0.0 109.274 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 26.9 t -115.96 144.26 44.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 109.99 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -116.83 144.04 44.97 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.537 1.148 . . . . 0.0 110.365 179.898 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 43' ' ' ILE . . . . . 0.45 HD12 ' CE1' ' A' ' 9' ' ' TYR . 32.5 mt -121.59 122.43 67.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.442 1.089 . . . . 0.0 109.303 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.499 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 41.9 t -105.3 134.34 47.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 109.316 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -134.78 132.85 39.21 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.113 . . . . 0.0 110.354 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 46' ' ' ASN . . . . . 0.592 ' O ' ' CD2' ' A' ' 49' ' ' HIS . 7.9 m120 -154.49 83.54 1.11 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 109.29 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 77.16 -113.53 3.79 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.56 1.163 . . . . 0.0 110.987 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 18.1 mttm -101.08 -21.05 15.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.426 0.721 . . . . 0.0 109.313 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 49' ' ' HIS . . . . . 0.592 ' CD2' ' O ' ' A' ' 46' ' ' ASN . 9.2 p80 -95.97 130.99 42.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 0.0 109.546 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 50' ' ' PHE . . . . . 0.554 ' CZ ' ' HB3' ' A' ' 65' ' ' PHE . 45.7 p90 -124.2 148.54 47.2 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.473 1.108 . . . . 0.0 111.026 179.927 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 51' ' ' LYS . . . . . 0.499 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 1.6 mtmm -110.81 153.84 24.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 109.245 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 22.3 p90 -137.18 158.07 45.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.566 1.166 . . . . 0.0 110.982 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 27.3 m -135.36 143.25 45.98 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.51 1.131 . . . . 0.0 110.425 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 3.6 mp -107.68 115.35 48.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.447 1.092 . . . . 0.0 109.306 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 55.0 m -107.09 66.5 0.68 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.489 1.118 . . . . 0.0 110.447 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -108.09 136.85 47.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 109.371 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 43.09 -98.72 0.01 OUTLIER Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.518 1.136 . . . . 0.0 111.02 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 78.3 p -148.28 53.5 1.01 Allowed 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.471 0.747 . . . . 0.0 110.044 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 59' ' ' LYS . . . . . 0.435 ' CG ' ' O ' ' A' ' 59' ' ' LYS . 0.0 OUTLIER -148.22 109.57 4.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 109.298 -179.937 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -109.4 147.42 13.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 109.332 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 7.8 mt -135.51 132.11 51.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.473 1.108 . . . . 0.0 109.344 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -109.59 118.47 36.68 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 110.259 -179.927 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 1.2 m-80 -156.56 149.8 24.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.488 1.118 . . . . 0.0 109.346 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 64' ' ' GLU . . . . . 0.47 ' CB ' ' HG3' ' A' ' 51' ' ' LYS . 0.6 OUTLIER -104.65 151.34 23.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 110.261 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 65' ' ' PHE . . . . . 0.896 ' CE1' HG23 ' A' ' 85' ' ' VAL . 4.2 t80 -132.65 148.49 52.35 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 110.958 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 83.4 m -118.8 154.09 33.41 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 110.469 179.925 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 67' ' ' VAL . . . . . . . . . . . . . 2.2 t -74.7 158.35 5.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.545 1.153 . . . . 0.0 109.291 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 49.54 22.01 3.6 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.474 1.109 . . . . 0.0 110.99 -179.94 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -123.9 163.08 22.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 0.763 . . . . 0.0 110.29 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 70' ' ' GLU . . . . . 0.467 ' HB2' HG22 ' A' ' 84' ' ' VAL . 2.9 tt0 -117.75 114.2 22.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 110.29 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 71' ' ' CYS . . . . . 0.566 ' HB2' ' CE2' ' A' ' 65' ' ' PHE . 72.8 m -114.2 160.59 18.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.095 . . . . 0.0 108.271 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 3.2 pt-20 -120.26 135.73 54.9 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.44 1.087 . . . . 0.0 110.283 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -136.9 137.28 39.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.269 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 7.5 pt-20 -74.02 112.6 10.32 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 110.282 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 75' ' ' THR . . . . . . . . . . . . . 16.9 m -60.43 167.73 2.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.154 . . . . 0.0 110.374 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.23 -17.52 7.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 111.04 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 8.3 m -91.63 4.78 51.88 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.436 1.085 . . . . 0.0 110.419 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 90.49 -43.63 2.9 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.549 1.156 . . . . 0.0 111.064 -179.944 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 14.0 pt-20 -42.96 149.52 0.2 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.454 0.737 . . . . 0.0 110.292 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -108.96 124.14 50.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.575 1.172 . . . . 0.0 109.259 -179.909 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 18.9 m -121.07 152.05 24.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.145 . . . . 0.0 109.299 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 1.7 mmtm -99.26 112.7 24.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 83' ' ' THR . . . . . 0.695 HG22 ' O ' ' A' ' 96' ' ' THR . 2.3 p -101.14 150.77 22.6 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.43 1.081 . . . . 0.0 110.392 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 84' ' ' VAL . . . . . 0.467 HG22 ' HB2' ' A' ' 70' ' ' GLU . 34.6 t -130.06 151.49 35.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 109.217 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 85' ' ' VAL . . . . . 0.896 HG23 ' CE1' ' A' ' 65' ' ' PHE . 88.9 t -115.24 117.99 57.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.53 1.144 . . . . 0.0 109.315 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -112.71 158.86 19.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 0.0 110.245 -179.939 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 25.6 mt -114.49 120.96 42.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 109.283 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 3.3 tt0 -142.53 105.04 4.48 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.477 1.111 . . . . 0.0 110.35 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 125.64 -91.36 0.4 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.457 1.098 . . . . 0.0 111.074 -179.932 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -169.8 -67.3 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.489 0.758 . . . . 0.0 109.305 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 6.1 t30 -108.76 36.82 2.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.292 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -135.73 150.9 49.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.603 1.189 . . . . 0.0 109.34 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -129.46 143.84 51.0 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.546 1.154 . . . . 0.0 109.268 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 17.1 t -116.25 116.6 52.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.454 1.096 . . . . 0.0 109.351 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 95' ' ' THR . . . . . 0.405 ' HA ' ' O ' ' A' ' 84' ' ' VAL . 0.5 OUTLIER -134.37 147.36 50.5 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 110.402 179.989 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 96' ' ' THR . . . . . 0.695 ' O ' HG22 ' A' ' 83' ' ' THR . 0.2 OUTLIER -112.25 145.82 39.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 110.436 179.969 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 97' ' ' PHE . . . . . 0.549 ' HA ' HG22 ' A' ' 83' ' ' THR . 4.3 p90 -144.12 138.32 28.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.578 1.174 . . . . 0.0 110.998 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 98' ' ' LYS . . . . . . . . . . . . . 2.5 tmtt? 54.36 27.27 7.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.266 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 15.1 t30 71.64 12.25 6.4 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.62 1.2 . . . . 0.0 109.286 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 100' ' ' ILE . . . . . 0.739 HD11 HD13 ' A' ' 117' ' ' LEU . 86.0 mt -99.98 133.32 43.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.556 1.16 . . . . 0.0 109.362 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.31 122.53 29.03 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.507 1.129 . . . . 0.0 109.268 -179.96 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 12.0 t -121.22 146.31 46.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.961 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 70.6 t -114.26 121.11 65.73 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.411 0 O-C-N 124.384 1.052 . . . . 0.0 109.265 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -113.57 139.16 49.23 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 110.438 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 105' ' ' GLU . . . . . 0.447 ' CG ' ' HB ' ' A' ' 112' ' ' THR . 4.9 pt-20 -145.81 150.15 35.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 110.379 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 18.3 mt -105.15 118.94 37.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 2.1 t30 -140.27 110.64 6.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 0.0 109.248 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 43.12 -122.45 3.57 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.491 1.119 . . . . 0.0 110.997 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 69.7 m-20 -104.49 17.45 24.11 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.453 0.737 . . . . 0.0 109.293 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 110' ' ' ILE . . . . . . . . . . . . . 29.2 mt -118.95 148.45 21.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.568 1.168 . . . . 0.0 109.366 179.936 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 111' ' ' ILE . . . . . 0.476 HG22 ' CE2' ' A' ' 9' ' ' TYR . 1.2 tt -130.77 124.91 57.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.148 . . . . 0.0 109.306 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 112' ' ' THR . . . . . 0.447 ' HB ' ' CG ' ' A' ' 105' ' ' GLU . 22.9 m -101.66 115.79 31.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 110.418 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 12.6 t-20 -120.97 129.88 53.61 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -108.3 153.58 23.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.442 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -146.3 150.67 36.19 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.474 1.109 . . . . 0.0 111.027 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 1.2 t -142.22 115.15 8.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.587 1.179 . . . . 0.0 110.372 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 117' ' ' LEU . . . . . 0.739 HD13 HD11 ' A' ' 100' ' ' ILE . 33.1 tp -144.57 138.91 27.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.101 . . . . 0.0 109.316 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 52.46 34.28 41.82 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.463 1.102 . . . . 0.0 110.987 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 119' ' ' ASP . . . . . . . . . . . . . 34.9 t0 68.99 10.27 7.84 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.447 0.733 . . . . 0.0 109.274 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 120' ' ' ILE . . . . . . . . . . . . . 9.3 mt -107.06 119.47 56.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.564 1.165 . . . . 0.0 109.358 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 6.5 p -99.13 131.98 45.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 109.305 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 122' ' ' PHE . . . . . 0.594 ' CD2' ' O ' ' A' ' 15' ' ' GLU . 1.9 t80 -117.89 151.72 36.83 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.445 1.091 . . . . 0.0 110.994 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 1.1 tttp -132.65 155.29 49.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 109.271 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 124' ' ' ARG . . . . . 0.569 ' HB3' ' CE1' ' A' ' 122' ' ' PHE . 8.5 ptm180 -156.45 148.9 23.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.123 . . . . 0.0 110.319 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 13.7 mm -133.5 140.29 47.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.456 1.098 . . . . 0.0 109.277 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 37.5 p -132.7 168.69 17.86 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.484 1.115 . . . . 0.0 109.964 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -152.75 153.82 33.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.277 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 24.9 ttm180 -68.54 122.56 18.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 110.332 179.902 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 129' ' ' ILE . . . . . . . . . . . . . 78.3 mt . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.335 -179.986 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.01 0 N-CA-C 110.97 -0.852 . . . . 0.0 110.97 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -168.51 84.91 0.17 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 0.779 . . . . 0.0 110.013 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -72.41 148.94 44.73 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.536 1.147 . . . . 0.0 111.009 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 85.2 p 56.15 92.19 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 109.971 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -160.71 89.14 0.8 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.539 1.15 . . . . 0.0 111.006 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 5.3 t -70.61 101.47 2.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 109.988 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -131.8 153.48 20.5 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.459 1.099 . . . . 0.0 110.98 -179.937 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -102.34 136.03 42.89 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 0.776 . . . . 0.0 109.297 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' TYR . . . . . 0.58 ' O ' HG13 ' A' ' 40' ' ' VAL . 81.8 m-85 -138.05 144.67 41.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 110.97 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' GLN . . . . . 0.518 ' HA ' HG22 ' A' ' 40' ' ' VAL . 2.7 tt0 -112.14 129.74 56.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 0.0 110.29 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.686 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.8 OUTLIER -55.83 148.91 15.75 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.491 1.119 . . . . 0.0 109.308 179.942 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 12.8 mm-40 -145.87 -59.65 0.32 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.295 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 16.7 m -95.26 126.34 40.51 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 110.015 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 13.9 pm0 -142.16 150.26 40.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 110.275 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 8.3 mm-40 -127.34 116.71 20.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 0.0 110.339 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.9 m-80 45.28 66.9 0.81 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 109.25 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' PHE . . . . . 0.484 ' HA ' ' CE2' ' A' ' 122' ' ' PHE . 40.2 p90 -77.73 -37.83 48.47 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 111.021 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.443 ' N ' ' CD1' ' A' ' 17' ' ' PHE . 3.4 pt-20 -68.23 -23.08 64.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.451 1.095 . . . . 0.0 110.275 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 0.589 ' HB1' HG21 ' A' ' 120' ' ' ILE . . . -53.26 -40.0 64.29 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.495 1.122 . . . . 0.0 109.263 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 12.1 t80 -64.99 -33.63 76.52 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.537 1.148 . . . . 0.0 111.008 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' MET . . . . . 0.923 ' HG2' HD22 ' A' ' 26' ' ' LEU . 2.6 mtt -76.26 -41.18 49.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 111.015 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 7.0 mttm -65.33 -28.43 69.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 109.281 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -60.25 -47.52 85.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.86 HD11 HD12 ' A' ' 26' ' ' LEU . 0.7 OUTLIER -82.69 -24.64 8.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.448 1.092 . . . . 0.0 109.327 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 96.76 59.6 1.0 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.493 1.12 . . . . 0.0 110.994 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.923 HD22 ' HG2' ' A' ' 21' ' ' MET . 0.1 OUTLIER -91.3 150.41 41.38 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.544 0.79 . . . . 0.0 109.306 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 27' ' ' PRO . . . . . 0.495 ' O ' HD12 ' A' ' 31' ' ' ILE . 18.3 Cg_endo -74.99 168.83 23.97 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.508 1.794 . . . . 0.0 111.022 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -74.84 -33.68 62.18 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 110.254 -179.951 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -60.67 -48.34 82.24 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.13 . . . . 0.0 110.302 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 49.3 mt -71.67 -36.43 70.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 109.351 179.905 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.495 HD12 ' O ' ' A' ' 27' ' ' PRO . 47.5 mt -66.19 -43.72 91.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 109.333 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 6.7 tt0 -69.3 -26.65 64.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 0.0 110.304 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 33' ' ' LYS . . . . . 0.44 ' O ' ' N ' ' A' ' 36' ' ' ASP . 1.4 tttt -71.51 -52.19 19.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.118 . . . . 0.0 109.353 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -43.59 -60.73 3.16 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.515 1.134 . . . . 0.0 110.973 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 5.4 ptmt -55.88 -25.25 41.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 0.781 . . . . 0.0 109.314 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 36' ' ' ASP . . . . . 0.44 ' N ' ' O ' ' A' ' 33' ' ' LYS . 1.4 t0 -75.92 -9.95 59.02 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.503 1.127 . . . . 0.0 109.202 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 21.1 mt -118.91 123.04 70.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.433 1.083 . . . . 0.0 109.312 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.55 ' O ' HG23 ' A' ' 40' ' ' VAL . 4.2 mttt -74.24 84.21 1.88 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 109.249 -179.942 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -49.65 129.79 25.96 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.432 1.082 . . . . 0.0 110.985 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 40' ' ' VAL . . . . . 0.58 HG13 ' O ' ' A' ' 9' ' ' TYR . 54.1 t -128.94 151.12 35.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.464 0.744 . . . . 0.0 109.322 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 15.9 p -131.32 110.29 10.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.566 1.166 . . . . 0.0 109.973 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 14.2 mt-10 -94.51 133.53 38.02 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.531 1.145 . . . . 0.0 110.302 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 43' ' ' ILE . . . . . . . . . . . . . 7.4 mt -107.73 127.71 63.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.564 1.165 . . . . 0.0 109.313 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.51 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 61.2 t -116.97 131.86 68.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.113 . . . . 0.0 109.298 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 9.9 tm0? -134.97 132.86 38.88 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 110.263 -179.941 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 46' ' ' ASN . . . . . 0.443 ' O ' ' N ' ' A' ' 49' ' ' HIS . 19.1 m-20 -162.89 139.62 7.52 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.51 1.131 . . . . 0.0 109.261 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.468 ' O ' ' CB ' ' A' ' 48' ' ' LYS . . . 40.43 34.98 0.73 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.546 1.154 . . . . 0.0 111.012 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 48' ' ' LYS . . . . . 0.576 ' O ' ' CE1' ' A' ' 50' ' ' PHE . 0.0 OUTLIER 86.38 -40.61 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.483 0.755 . . . . 0.0 109.354 -179.936 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 49' ' ' HIS . . . . . 0.779 ' ND1' HG23 ' A' ' 66' ' ' THR . 2.1 m-70 -70.24 132.83 46.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 109.567 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 50' ' ' PHE . . . . . 0.576 ' CE1' ' O ' ' A' ' 48' ' ' LYS . 34.7 m-85 -105.68 153.5 21.75 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 111.024 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 51' ' ' LYS . . . . . 0.51 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 2.4 ttmt -112.74 138.88 48.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 109.306 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 50.1 m-85 -109.8 147.67 32.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.424 1.078 . . . . 0.0 111.019 -179.938 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 99.4 m -136.96 139.54 41.57 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.463 1.102 . . . . 0.0 110.423 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 54' ' ' ILE . . . . . 0.506 ' O ' HG13 ' A' ' 60' ' ' VAL . 44.2 mm -108.89 122.29 63.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.442 1.089 . . . . 0.0 109.348 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 55' ' ' THR . . . . . 0.636 ' O ' HG22 ' A' ' 55' ' ' THR . 9.9 m -110.16 48.23 0.91 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.497 1.123 . . . . 0.0 110.438 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -88.06 97.61 11.07 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.552 1.158 . . . . 0.0 109.306 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 56.32 -106.9 0.73 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.511 1.132 . . . . 0.0 110.965 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -111.98 -2.02 15.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.442 0.731 . . . . 0.0 110.006 -179.935 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -87.85 123.05 32.22 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.506 HG13 ' O ' ' A' ' 54' ' ' ILE . 0.0 OUTLIER -128.56 153.27 37.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.318 179.995 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 96.3 mt -138.29 133.36 43.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.543 1.152 . . . . 0.0 109.293 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -120.32 118.6 30.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.258 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 29.8 p-10 -156.41 157.35 35.43 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.504 1.128 . . . . 0.0 109.268 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 64' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -111.6 149.71 31.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.442 1.089 . . . . 0.0 110.259 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 65' ' ' PHE . . . . . 0.596 ' CE1' ' O ' ' A' ' 66' ' ' THR . 7.6 t80 -136.69 154.73 50.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.431 1.082 . . . . 0.0 110.991 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 66' ' ' THR . . . . . 0.779 HG23 ' ND1' ' A' ' 49' ' ' HIS . 25.4 m -116.64 152.34 34.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.131 . . . . 0.0 110.389 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 67' ' ' VAL . . . . . 0.471 ' O ' ' N ' ' A' ' 69' ' ' GLU . 1.2 p -66.84 161.58 3.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 109.29 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 68' ' ' GLY . . . . . 0.441 ' N ' ' CG2' ' A' ' 67' ' ' VAL . . . 38.01 29.09 0.05 OUTLIER Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.507 1.13 . . . . 0.0 110.967 179.943 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 69' ' ' GLU . . . . . 0.471 ' N ' ' O ' ' A' ' 67' ' ' VAL . 2.7 tt0 -125.26 135.62 52.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 0.767 . . . . 0.0 110.351 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 70' ' ' GLU . . . . . 0.425 ' CA ' HG23 ' A' ' 84' ' ' VAL . 3.1 tt0 -94.47 107.96 19.91 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.477 1.11 . . . . 0.0 110.315 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 71' ' ' CYS . . . . . 0.403 ' O ' ' HA ' ' A' ' 82' ' ' LYS . 26.1 m -109.81 178.49 4.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 108.31 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 72' ' ' GLU . . . . . 0.408 ' HA ' ' O ' ' A' ' 81' ' ' VAL . 15.0 pt-20 -122.28 129.7 52.45 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.485 1.115 . . . . 0.0 110.315 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 3.1 pp -125.42 134.51 52.1 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.554 1.159 . . . . 0.0 109.242 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -76.09 115.0 15.38 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.517 1.136 . . . . 0.0 110.322 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 75' ' ' THR . . . . . . . . . . . . . 71.6 p -58.92 -168.04 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.507 1.13 . . . . 0.0 110.471 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 1.1 ptt? -98.33 -10.96 23.04 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 110.99 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 22.7 m -97.13 3.23 51.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.456 1.097 . . . . 0.0 110.375 -179.944 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 82.07 60.68 2.12 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.431 1.082 . . . . 0.0 111.025 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -146.62 140.11 25.79 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.406 0.709 . . . . 0.0 110.313 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 7.1 pttm -105.23 112.94 26.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.288 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.654 HG21 ' HD2' ' A' ' 98' ' ' LYS . 1.1 m -120.69 152.19 23.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.533 1.145 . . . . 0.0 109.277 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 82' ' ' LYS . . . . . 0.403 ' HA ' ' O ' ' A' ' 71' ' ' CYS . 0.0 OUTLIER -93.29 113.32 25.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 109.266 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 2.6 m -104.73 151.33 23.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.128 . . . . 0.0 110.43 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 84' ' ' VAL . . . . . 0.425 HG23 ' CA ' ' A' ' 70' ' ' GLU . 0.5 OUTLIER -139.49 132.6 37.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.265 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 85' ' ' VAL . . . . . . . . . . . . . 21.9 t -106.36 124.89 62.05 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.445 1.091 . . . . 0.0 109.288 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 86' ' ' GLN . . . . . 0.414 ' N ' ' O ' ' A' ' 94' ' ' VAL . 2.8 tt0 -112.95 140.12 48.03 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.473 1.108 . . . . 0.0 110.303 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 87' ' ' LEU . . . . . 0.684 ' C ' HD12 ' A' ' 87' ' ' LEU . 0.2 OUTLIER -108.75 121.65 45.51 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.551 1.157 . . . . 0.0 109.261 -179.944 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -146.3 100.05 3.31 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.575 1.172 . . . . 0.0 110.328 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 131.75 -150.16 19.48 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.509 1.131 . . . . 0.0 110.976 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -110.25 -17.88 13.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 0.741 . . . . 0.0 109.327 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 3.9 p-10 -165.53 49.93 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 109.3 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 5.8 tttt -137.66 131.37 31.37 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.482 1.114 . . . . 0.0 109.322 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 8.7 mt -122.71 137.18 54.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.115 . . . . 0.0 109.284 -179.936 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 94' ' ' VAL . . . . . 0.414 ' O ' ' N ' ' A' ' 86' ' ' GLN . 12.2 t -118.33 117.07 53.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 109.252 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -134.12 147.32 50.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 0.0 110.398 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 96' ' ' THR . . . . . 0.429 HG23 ' O ' ' A' ' 100' ' ' ILE . 1.4 m -134.27 155.78 49.59 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.539 1.149 . . . . 0.0 110.435 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 97' ' ' PHE . . . . . 0.571 ' CD2' ' HB ' ' A' ' 100' ' ' ILE . 0.1 OUTLIER -143.29 124.19 14.31 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.553 1.158 . . . . 0.0 110.908 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 98' ' ' LYS . . . . . 0.654 ' HD2' HG21 ' A' ' 81' ' ' VAL . 0.0 OUTLIER 64.03 -79.74 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.133 . . . . 0.0 109.284 179.918 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 99' ' ' ASN . . . . . 0.437 ' N ' ' O ' ' A' ' 97' ' ' PHE . 0.6 OUTLIER -160.92 27.5 0.14 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.551 1.157 . . . . 0.0 109.329 179.96 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 100' ' ' ILE . . . . . 0.571 ' HB ' ' CD2' ' A' ' 97' ' ' PHE . 90.4 mt -103.44 126.91 57.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 109.291 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 1.1 pttp -84.78 122.78 29.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 109.275 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 102' ' ' SER . . . . . 0.435 ' HB2' ' CE1' ' A' ' 97' ' ' PHE . 0.2 OUTLIER -120.95 156.58 31.78 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.49 1.119 . . . . 0.0 109.992 179.988 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 103' ' ' VAL . . . . . 0.406 ' N ' ' OG1' ' A' ' 114' ' ' THR . 41.7 t -145.49 121.0 3.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.106 . . . . 0.0 109.258 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -105.59 139.09 40.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 110.392 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -145.48 131.2 18.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.147 . . . . 0.0 110.352 179.915 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -98.02 120.17 37.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.125 . . . . 0.0 109.347 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 2.2 t30 -138.02 109.69 7.07 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.543 1.152 . . . . 0.0 109.284 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 50.88 -126.32 25.72 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.55 1.156 . . . . 0.0 110.992 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -104.57 23.5 13.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 0.755 . . . . 0.0 109.299 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 110' ' ' ILE . . . . . . . . . . . . . 4.3 mt -122.64 145.66 29.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.11 . . . . 0.0 109.285 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 13.4 tt -133.09 129.57 57.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 109.344 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 5.0 m -113.12 134.69 54.43 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.535 1.147 . . . . 0.0 110.426 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 5.2 t-20 -121.43 130.11 53.39 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.119 . . . . 0.0 109.28 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 114' ' ' THR . . . . . 0.406 ' OG1' ' N ' ' A' ' 103' ' ' VAL . 18.9 p -99.58 126.01 45.48 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.498 1.124 . . . . 0.0 110.407 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 5.4 mtt -145.79 124.62 12.66 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.533 1.146 . . . . 0.0 111.038 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 6.8 t -111.27 117.73 33.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.095 . . . . 0.0 110.39 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 117' ' ' LEU . . . . . 0.477 HD22 ' HA ' ' A' ' 117' ' ' LEU . 0.2 OUTLIER -142.72 114.66 8.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.435 1.084 . . . . 0.0 109.323 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 81.09 26.95 51.46 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.447 1.092 . . . . 0.0 111.036 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 119' ' ' ASP . . . . . . . . . . . . . 1.9 t0 74.66 8.91 4.28 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.545 0.791 . . . . 0.0 109.304 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 120' ' ' ILE . . . . . 0.589 HG21 ' HB1' ' A' ' 19' ' ' ALA . 23.0 mt -114.96 121.38 66.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.482 1.114 . . . . 0.0 109.266 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 121' ' ' VAL . . . . . 0.408 ' O ' HG13 ' A' ' 121' ' ' VAL . 6.0 p -100.92 121.17 51.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.562 1.163 . . . . 0.0 109.259 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 122' ' ' PHE . . . . . 0.484 ' CE2' ' HA ' ' A' ' 17' ' ' PHE . 3.2 t80 -112.12 150.51 30.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 110.986 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -128.52 151.73 49.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.444 1.09 . . . . 0.0 109.31 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -118.0 128.42 54.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 110.252 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 125' ' ' ILE . . . . . 0.421 ' N ' HD12 ' A' ' 125' ' ' ILE . 5.2 mp -119.2 136.46 56.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.557 1.161 . . . . 0.0 109.356 179.906 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 1.2 m -144.38 153.98 42.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.991 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.45 166.52 14.01 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.476 1.11 . . . . 0.0 109.313 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 128' ' ' ARG . . . . . 0.408 ' O ' ' C ' ' A' ' 129' ' ' ILE . 1.6 ttt180 -64.71 99.37 0.32 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 110.363 179.948 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 129' ' ' ILE . . . . . 0.408 ' C ' ' O ' ' A' ' 128' ' ' ARG . 3.2 mm . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 0.0 109.291 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.912 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 67.8 p -160.48 153.85 22.02 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.487 0.757 . . . . 0.0 109.967 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -48.23 147.35 2.29 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 111.014 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 48.7 m -44.49 159.54 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.575 1.172 . . . . 0.0 109.927 -179.908 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 31.8 t80 -177.63 91.79 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.107 . . . . 0.0 110.979 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 42.49 75.26 0.09 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 0.0 109.973 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.433 ' HA3' HD11 ' A' ' 43' ' ' ILE . . . -99.51 175.54 28.08 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.471 1.107 . . . . 0.0 111.045 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 7.9 mtpt -136.69 133.36 36.06 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.598 0.822 . . . . 0.0 109.246 -179.949 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' TYR . . . . . 0.682 ' CE2' HD11 ' A' ' 111' ' ' ILE . 72.7 m-85 -128.74 150.3 50.34 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.55 1.156 . . . . 0.0 110.999 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -128.51 137.01 51.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 110.33 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.777 ' O ' HD22 ' A' ' 11' ' ' LEU . 0.0 OUTLIER -44.29 131.47 6.2 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.197 -179.96 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.5 mm-40 -110.23 -75.37 0.62 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.464 1.102 . . . . 0.0 110.25 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 4.1 m -133.14 151.2 52.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 110.018 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.4 pm0 -141.93 152.79 43.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 110.264 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -118.47 118.16 30.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 110.257 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 4.7 m120 40.16 63.95 0.99 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 0.0 109.253 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' PHE . . . . . 0.56 ' CD1' ' N ' ' A' ' 18' ' ' GLU . 45.7 p90 -72.74 -47.19 49.0 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.477 1.111 . . . . 0.0 111.032 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.56 ' N ' ' CD1' ' A' ' 17' ' ' PHE . 1.5 mt-10 -52.71 -44.07 66.09 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.488 1.118 . . . . 0.0 110.318 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -49.58 -45.41 47.83 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.489 1.118 . . . . 0.0 109.271 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 28.4 t80 -65.23 -21.92 66.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 111.027 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' MET . . . . . 0.403 ' HB3' ' CB ' ' A' ' 26' ' ' LEU . 7.3 mmt -88.8 -39.1 14.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.55 1.156 . . . . 0.0 111.015 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 9.0 mttt -68.43 -23.5 64.62 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 109.294 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -59.58 -41.64 90.7 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.442 1.089 . . . . 0.0 109.311 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.768 HD11 ' CD2' ' A' ' 26' ' ' LEU . 7.0 pt -85.5 -23.89 7.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.546 1.154 . . . . 0.0 109.253 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 104.37 52.92 0.85 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.529 1.143 . . . . 0.0 110.961 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.768 ' CD2' HD11 ' A' ' 24' ' ' ILE . 0.2 OUTLIER -81.35 135.0 50.77 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.452 0.736 . . . . 0.0 109.252 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 27' ' ' PRO . . . . . 0.766 ' HD2' HD13 ' A' ' 26' ' ' LEU . 18.3 Cg_endo -74.94 172.55 16.12 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.483 1.78 . . . . 0.0 111.008 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 17.6 pt-20 -77.93 -40.48 39.51 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.403 1.065 . . . . 0.0 110.333 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -58.96 -39.7 82.49 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 110.339 179.938 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.587 HD12 ' CG ' ' A' ' 27' ' ' PRO . 19.1 mt -71.67 -46.39 59.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.154 . . . . 0.0 109.277 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.449 HG21 ' HG2' ' A' ' 18' ' ' GLU . 74.5 mt -62.9 -44.41 99.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 109.247 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 23.8 mm-40 -66.29 -26.88 67.53 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.475 1.109 . . . . 0.0 110.313 -179.956 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.6 mttt -77.09 -52.86 8.58 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.535 1.147 . . . . 0.0 109.332 179.938 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -59.23 -42.04 97.05 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.47 1.106 . . . . 0.0 110.995 -179.943 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 3.7 tttm -60.66 -25.92 66.7 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 0.757 . . . . 0.0 109.304 179.957 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -85.6 -8.92 57.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.367 179.939 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 5.3 mm -114.73 113.15 42.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.557 1.161 . . . . 0.0 109.325 179.938 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.864 ' O ' HG23 ' A' ' 40' ' ' VAL . 0.0 OUTLIER -58.89 105.57 0.33 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 109.268 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -47.14 102.92 0.05 OUTLIER Glycine 0 CA--C 1.531 1.079 0 O-C-N 124.49 1.119 . . . . 0.0 110.98 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 40' ' ' VAL . . . . . 0.864 HG23 ' O ' ' A' ' 38' ' ' LYS . 84.0 t -108.02 140.44 26.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.529 0.782 . . . . 0.0 109.308 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -136.98 108.0 6.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.595 1.184 . . . . 0.0 109.979 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 43.8 mt-10 -90.35 139.68 30.43 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.571 1.169 . . . . 0.0 110.273 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 43' ' ' ILE . . . . . 0.433 HD11 ' HA3' ' A' ' 7' ' ' GLY . 1.7 pt -105.87 122.16 59.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 109.269 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.491 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 23.0 t -115.28 125.48 72.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 0.0 109.315 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -134.18 128.74 34.63 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.495 1.122 . . . . 0.0 110.265 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 5.5 t30 -144.14 69.62 1.28 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 109.338 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 103.95 -99.71 1.75 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.541 1.151 . . . . 0.0 111.027 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 48' ' ' LYS . . . . . 0.401 ' O ' ' CE1' ' A' ' 50' ' ' PHE . 0.3 OUTLIER -115.86 -37.79 3.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.475 0.75 . . . . 0.0 109.278 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 49' ' ' HIS . . . . . . . . . . . . . 4.8 p80 -84.31 137.29 33.52 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.488 1.117 . . . . 0.0 109.619 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 50' ' ' PHE . . . . . 0.401 ' CE1' ' O ' ' A' ' 48' ' ' LYS . 62.0 m-85 -115.85 147.11 41.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.136 . . . . 0.0 111.05 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 51' ' ' LYS . . . . . 0.491 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 0.0 OUTLIER -99.88 148.57 24.31 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.502 1.126 . . . . 0.0 109.317 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 32.9 m-85 -131.51 155.87 46.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.153 . . . . 0.0 111.002 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 11.9 m -137.09 142.57 42.36 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.51 1.131 . . . . 0.0 110.36 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 54' ' ' ILE . . . . . 0.553 ' O ' HG13 ' A' ' 60' ' ' VAL . 6.7 mm -110.3 122.67 65.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.459 1.099 . . . . 0.0 109.328 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 3.9 m -112.78 74.29 0.86 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 110.395 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 56' ' ' ALA . . . . . 0.404 ' O ' ' C ' ' A' ' 57' ' ' GLY . . . -89.86 -165.3 1.31 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.541 1.151 . . . . 0.0 109.359 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 57' ' ' GLY . . . . . 0.404 ' C ' ' O ' ' A' ' 56' ' ' ALA . . . -37.77 -72.32 0.18 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.538 1.149 . . . . 0.0 110.967 -179.944 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 97.0 p -150.54 63.65 0.94 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.541 0.789 . . . . 0.0 110.015 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 17.4 ptmt -166.98 141.89 4.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 0.0 109.373 179.944 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.553 HG13 ' O ' ' A' ' 54' ' ' ILE . 0.0 OUTLIER -126.88 153.48 35.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 109.278 -179.973 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 62.5 mt -130.61 131.89 64.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.271 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 11.2 pt20 -111.88 118.71 36.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 110.296 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 11.4 p-10 -156.55 142.38 17.88 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.429 1.081 . . . . 0.0 109.28 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 64' ' ' GLU . . . . . 0.424 ' HG2' ' CG ' ' A' ' 51' ' ' LYS . 27.2 mt-10 -109.86 145.03 37.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 110.277 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 65' ' ' PHE . . . . . 0.573 ' CE1' HG23 ' A' ' 85' ' ' VAL . 3.1 t80 -132.55 147.07 52.35 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.456 1.097 . . . . 0.0 110.986 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 1.4 t -120.65 149.85 41.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.122 . . . . 0.0 110.408 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 67' ' ' VAL . . . . . 0.642 HG13 HG12 ' A' ' 85' ' ' VAL . 3.9 t -92.49 161.33 2.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.601 1.188 . . . . 0.0 109.313 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 96.67 -34.9 4.7 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.482 1.113 . . . . 0.0 110.917 179.913 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 9.8 pt-20 -124.28 167.15 14.71 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.52 0.777 . . . . 0.0 110.234 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 16.2 pt-20 -97.68 131.81 43.89 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.478 1.111 . . . . 0.0 110.262 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 71' ' ' CYS . . . . . 0.486 ' HB2' ' CE2' ' A' ' 65' ' ' PHE . 84.7 m -118.76 157.13 28.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.125 . . . . 0.0 108.277 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 18.0 tt0 -109.34 119.53 39.75 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.474 1.109 . . . . 0.0 110.39 179.924 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 1.8 pt? -125.46 150.09 47.65 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 109.304 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 74' ' ' GLU . . . . . 0.407 ' HA ' ' O ' ' A' ' 79' ' ' GLU . 0.5 OUTLIER -76.73 116.93 17.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 0.0 110.28 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 75' ' ' THR . . . . . 0.468 HG22 ' N ' ' A' ' 76' ' ' MET . 91.1 m -73.26 172.66 10.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 110.436 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 76' ' ' MET . . . . . 0.468 ' N ' HG22 ' A' ' 75' ' ' THR . 2.8 ptm -81.53 0.87 36.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 111.043 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -94.29 0.01 55.31 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.528 1.143 . . . . 0.0 110.403 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 77.37 60.34 2.86 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.502 1.126 . . . . 0.0 110.943 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 79' ' ' GLU . . . . . 0.515 ' HG3' HG13 ' A' ' 81' ' ' VAL . 10.6 pt-20 -161.83 179.58 7.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 0.754 . . . . 0.0 110.288 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 80' ' ' LYS . . . . . 0.403 ' CG ' ' HG3' ' A' ' 74' ' ' GLU . 9.7 mtmt -125.47 113.9 18.11 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.11 . . . . 0.0 109.285 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.515 HG13 ' HG3' ' A' ' 79' ' ' GLU . 22.9 m -120.82 145.39 27.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.317 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.87 111.08 23.22 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.434 1.084 . . . . 0.0 109.343 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 83' ' ' THR . . . . . 0.47 HG23 ' CZ ' ' A' ' 65' ' ' PHE . 0.0 OUTLIER -105.86 154.76 20.09 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.104 . . . . 0.0 110.434 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 3.9 p -122.28 132.34 71.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.27 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 85' ' ' VAL . . . . . 0.642 HG12 HG13 ' A' ' 67' ' ' VAL . 61.8 t -102.15 124.63 56.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 109.301 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 4.3 tt0 -114.98 153.65 30.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.518 1.137 . . . . 0.0 110.315 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 87' ' ' LEU . . . . . 0.755 ' C ' HD12 ' A' ' 87' ' ' LEU . 0.2 OUTLIER -123.04 129.74 51.88 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.499 1.125 . . . . 0.0 109.265 -179.932 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -147.93 95.26 2.46 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.55 1.156 . . . . 0.0 110.328 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 133.0 -144.42 16.35 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.45 1.094 . . . . 0.0 111.055 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -106.28 -37.72 6.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.554 0.796 . . . . 0.0 109.287 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 53.0 m-20 -147.58 55.53 1.08 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.591 1.182 . . . . 0.0 109.26 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 4.5 tttt -135.73 129.25 32.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.304 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 1.2 mt -121.28 139.17 53.76 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.508 1.13 . . . . 0.0 109.251 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 22.0 t -123.71 117.17 50.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.115 . . . . 0.0 109.31 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -133.63 148.08 51.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 110.417 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 96' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -122.48 154.4 37.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 110.441 179.91 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 97' ' ' PHE . . . . . 0.567 ' CD1' ' C ' ' A' ' 97' ' ' PHE . 0.1 OUTLIER -143.31 107.28 4.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 111.005 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 98' ' ' LYS . . . . . 0.454 ' HB2' ' CE1' ' A' ' 97' ' ' PHE . 0.0 OUTLIER 68.12 -141.87 0.11 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 -179.966 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 5.6 t30 -87.72 14.59 8.26 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 100' ' ' ILE . . . . . 0.636 HG23 ' O ' ' A' ' 116' ' ' THR . 8.5 mt -100.23 135.4 36.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.312 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 101' ' ' LYS . . . . . 0.405 ' O ' ' CG ' ' A' ' 101' ' ' LYS . 0.1 OUTLIER -107.65 118.58 37.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.394 1.059 . . . . 0.0 109.353 179.978 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 7.9 p -121.21 153.67 37.28 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.534 1.146 . . . . 0.0 110.014 -179.946 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 39.6 t -134.62 121.15 34.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.107 . . . . 0.0 109.304 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -105.26 138.97 40.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.458 1.099 . . . . 0.0 110.404 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 3.6 tt0 -145.71 129.79 17.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.102 . . . . 0.0 110.306 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -106.12 120.39 41.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.532 1.145 . . . . 0.0 109.219 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -140.2 122.53 15.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.34 179.946 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 51.13 -105.57 0.21 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.499 1.124 . . . . 0.0 111.016 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 109' ' ' ASP . . . . . 0.413 ' H ' HD12 ' A' ' 110' ' ' ILE . 0.8 OUTLIER -127.0 15.04 7.38 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.523 0.778 . . . . 0.0 109.336 179.971 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 110' ' ' ILE . . . . . 0.589 ' N ' HD12 ' A' ' 110' ' ' ILE . 4.4 mp -112.3 146.62 16.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.487 1.117 . . . . 0.0 109.36 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 111' ' ' ILE . . . . . 0.682 HD11 ' CE2' ' A' ' 9' ' ' TYR . 42.2 mt -125.66 125.03 67.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.119 . . . . 0.0 109.289 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 22.8 m -109.12 112.77 25.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.561 1.163 . . . . 0.0 110.378 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 8.7 m-20 -129.81 130.1 44.88 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.615 1.197 . . . . 0.0 109.249 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -111.7 153.41 26.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 110.419 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 7.5 mmt -146.16 136.32 23.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.454 1.096 . . . . 0.0 111.037 -179.945 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 116' ' ' THR . . . . . 0.636 ' O ' HG23 ' A' ' 100' ' ' ILE . 1.4 t -120.39 115.18 23.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 110.394 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 117' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -144.41 141.88 29.95 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 49.28 41.36 31.36 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.538 1.149 . . . . 0.0 111.002 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 119' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER 58.2 24.01 10.92 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.479 0.752 . . . . 0.0 109.252 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 120' ' ' ILE . . . . . 0.675 ' CG2' ' CZ ' ' A' ' 122' ' ' PHE . 14.8 mt -122.83 119.62 58.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.569 1.168 . . . . 0.0 109.327 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 9.5 p -115.88 131.04 69.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.597 1.185 . . . . 0.0 109.27 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 122' ' ' PHE . . . . . 0.675 ' CZ ' ' CG2' ' A' ' 120' ' ' ILE . 20.4 m-85 -127.35 165.77 19.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.52 1.137 . . . . 0.0 110.996 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 62.0 pttt -124.85 146.12 49.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 0.0 109.278 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 12.8 ptp180 -132.26 138.97 48.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 110.299 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 17.4 mt -117.32 140.68 39.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.46 1.1 . . . . 0.0 109.263 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -136.02 164.24 28.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.413 1.071 . . . . 0.0 109.995 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 23.2 tttt -149.22 143.84 26.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 109.257 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 43.0 ttt180 -64.17 97.55 0.19 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 110.256 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 129' ' ' ILE . . . . . . . . . . . . . 71.9 mt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.117 . . . . 0.0 109.286 179.954 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.083 0 N-CA-C 110.93 -0.868 . . . . 0.0 110.93 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -119.39 86.96 2.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.533 0.784 . . . . 0.0 110.066 179.918 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -128.23 128.88 45.52 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.463 1.102 . . . . 0.0 110.947 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 1.4 m 169.66 149.2 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.554 1.159 . . . . 0.0 109.994 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.433 ' CZ ' HD21 ' A' ' 106' ' ' LEU . 26.2 m-85 -160.08 75.87 0.61 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.506 1.129 . . . . 0.0 111.032 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 28.5 t -112.9 92.79 4.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.098 . . . . 0.0 110.012 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -141.27 -143.69 4.3 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.505 1.128 . . . . 0.0 110.998 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.62 ' HB3' HG21 ' A' ' 129' ' ' ILE . 0.0 OUTLIER -123.39 153.47 40.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 0.764 . . . . 0.0 109.288 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 9' ' ' TYR . . . . . 0.568 ' CE1' ' HB3' ' A' ' 126' ' ' SER . 0.5 OUTLIER -132.81 139.34 47.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.525 1.141 . . . . 0.0 111.034 -179.991 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 10' ' ' GLN . . . . . 0.499 ' N ' ' CD1' ' A' ' 9' ' ' TYR . 2.1 tt0 -130.95 132.86 45.33 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.428 1.08 . . . . 0.0 110.352 -179.928 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.562 HD13 ' N ' ' A' ' 12' ' ' GLN . 0.7 OUTLIER -52.58 114.32 1.35 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.475 1.11 . . . . 0.0 109.282 179.976 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.562 ' N ' HD13 ' A' ' 11' ' ' LEU . 0.0 OUTLIER -92.33 -58.29 2.42 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.597 1.185 . . . . 0.0 110.288 179.962 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -147.88 168.57 21.89 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.492 1.12 . . . . 0.0 109.953 -179.927 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -146.52 145.88 30.31 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.565 1.166 . . . . 0.0 110.289 -179.95 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 14.2 tt0 -127.36 125.22 40.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.319 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' ASN . . . . . 0.573 ' HB3' ' HB3' ' A' ' 19' ' ' ALA . 1.6 m-80 45.6 41.4 7.02 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.126 . . . . 0.0 109.275 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' PHE . . . . . 0.584 ' CD1' ' N ' ' A' ' 18' ' ' GLU . 49.9 p90 -64.36 -46.99 81.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 110.971 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.584 ' N ' ' CD1' ' A' ' 17' ' ' PHE . 3.3 pt-20 -72.94 -20.26 61.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 110.303 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 0.573 ' HB3' ' HB3' ' A' ' 16' ' ' ASN . . . -66.92 -36.64 82.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.131 . . . . 0.0 109.341 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 41.1 t80 -64.75 -24.33 67.53 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 110.97 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' MET . . . . . 0.618 ' HG2' HD23 ' A' ' 26' ' ' LEU . 0.0 OUTLIER -85.35 -34.62 21.77 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.511 1.132 . . . . 0.0 111.021 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 13.1 mmtt -69.66 -27.69 65.24 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.478 1.111 . . . . 0.0 109.247 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -58.28 -48.01 81.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.569 1.168 . . . . 0.0 109.287 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.618 HD11 HD13 ' A' ' 26' ' ' LEU . 2.8 pt -80.55 -22.16 11.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.406 1.066 . . . . 0.0 109.306 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 96.13 55.5 1.28 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.508 1.13 . . . . 0.0 111.036 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.618 HD23 ' HG2' ' A' ' 21' ' ' MET . 1.2 tp -91.82 142.89 27.05 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.522 0.778 . . . . 0.0 109.351 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 27' ' ' PRO . . . . . 0.43 ' O ' ' CG1' ' A' ' 31' ' ' ILE . 18.2 Cg_endo -75.03 172.45 16.35 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.489 1.784 . . . . 0.0 110.953 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 16.8 pt-20 -69.39 -25.3 64.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 0.0 110.345 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -58.98 -48.77 80.36 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.449 1.093 . . . . 0.0 110.276 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.427 HD12 ' HD2' ' A' ' 27' ' ' PRO . 14.7 mt -72.23 -34.91 68.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 109.324 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.43 ' CG1' ' O ' ' A' ' 27' ' ' PRO . 1.2 mm -66.68 -43.96 89.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.438 1.086 . . . . 0.0 109.339 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 2.9 mt-30 -72.91 -26.3 61.36 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.534 1.146 . . . . 0.0 110.294 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 33' ' ' LYS . . . . . 0.581 ' O ' HD12 ' A' ' 37' ' ' ILE . 0.8 OUTLIER -89.41 17.83 5.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 109.276 -179.994 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -137.61 -55.45 0.05 OUTLIER Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.525 1.141 . . . . 0.0 110.987 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 1.8 pttt -63.36 -23.56 67.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 0.755 . . . . 0.0 109.32 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 2.6 t70 -90.08 -5.23 56.78 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.13 . . . . 0.0 109.297 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 37' ' ' ILE . . . . . 0.581 HD12 ' O ' ' A' ' 33' ' ' LYS . 49.3 mt -112.18 116.5 52.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.104 . . . . 0.0 109.295 -179.935 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.442 ' CG ' ' HB3' ' A' ' 11' ' ' LEU . 0.6 OUTLIER -62.52 113.76 3.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 109.298 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -53.41 89.24 0.01 OUTLIER Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.469 1.105 . . . . 0.0 110.997 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 40' ' ' VAL . . . . . 0.435 ' N ' ' O ' ' A' ' 38' ' ' LYS . 3.5 t -111.28 130.22 65.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.483 0.755 . . . . 0.0 109.307 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 78.5 p -152.1 145.68 24.94 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.569 1.168 . . . . 0.0 109.991 -179.955 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 -93.77 128.34 39.96 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.537 1.148 . . . . 0.0 110.239 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 43' ' ' ILE . . . . . . . . . . . . . 16.4 mt -97.91 125.04 51.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.546 1.154 . . . . 0.0 109.256 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.517 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 13.2 t -113.29 120.9 64.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 109.373 179.9 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 14.7 mt-30 -134.6 121.86 21.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.429 1.081 . . . . 0.0 110.304 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 46' ' ' ASN . . . . . 0.41 ' HB3' ' NE2' ' A' ' 49' ' ' HIS . 5.4 t-20 -142.01 106.27 4.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 109.253 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 62.95 -104.74 0.85 Allowed Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.472 1.108 . . . . 0.0 110.991 179.908 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 48' ' ' LYS . . . . . 0.471 ' O ' HG12 ' A' ' 67' ' ' VAL . 4.9 mmtp -110.9 -28.68 8.26 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.576 0.809 . . . . 0.0 109.342 179.936 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 49' ' ' HIS . . . . . 0.41 ' NE2' ' HB3' ' A' ' 46' ' ' ASN . 7.6 p80 -86.87 133.55 33.61 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.134 . . . . 0.0 109.616 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -127.51 156.07 42.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 1.152 . . . . 0.0 111.022 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 51' ' ' LYS . . . . . 0.517 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 0.2 OUTLIER -118.23 133.75 55.62 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.592 1.183 . . . . 0.0 109.288 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 48.4 t80 -115.62 156.17 26.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 0.0 111.064 179.939 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 18.9 m -137.07 143.01 42.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 110.354 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 3.8 mp -108.01 125.44 64.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.553 1.158 . . . . 0.0 109.289 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 6.1 m -117.22 51.65 1.01 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.504 1.127 . . . . 0.0 110.417 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -85.41 104.61 15.37 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.449 1.093 . . . . 0.0 109.24 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 64.49 -101.42 0.51 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.497 1.123 . . . . 0.0 110.961 179.932 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -138.78 76.25 1.56 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 0.752 . . . . 0.0 110.014 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -173.56 115.82 0.24 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.133 . . . . 0.0 109.268 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -109.17 147.48 13.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.585 1.178 . . . . 0.0 109.318 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 72.9 mt -128.67 132.01 68.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.328 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 62' ' ' GLN . . . . . 0.406 ' OE1' ' N ' ' A' ' 62' ' ' GLN . 8.4 pm0 -103.8 118.55 36.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 1.097 . . . . 0.0 110.31 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 81.8 m-20 -156.31 146.13 21.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.12 . . . . 0.0 109.252 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 64' ' ' GLU . . . . . 0.461 ' CB ' ' HG3' ' A' ' 51' ' ' LYS . 3.7 pt-20 -128.69 136.22 50.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.447 1.092 . . . . 0.0 110.303 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 24.1 p90 -127.52 163.53 23.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 0.0 110.976 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 7.9 m -118.66 139.43 51.53 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.42 1.075 . . . . 0.0 110.416 179.941 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 67' ' ' VAL . . . . . 0.581 HG22 ' N ' ' A' ' 68' ' ' GLY . 7.4 p -75.62 171.21 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 109.322 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 68' ' ' GLY . . . . . 0.581 ' N ' HG22 ' A' ' 67' ' ' VAL . . . 87.9 -39.25 3.12 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.488 1.117 . . . . 0.0 110.988 179.953 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -122.47 168.98 11.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 0.758 . . . . 0.0 110.273 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 70' ' ' GLU . . . . . 0.427 ' CG ' ' HB3' ' A' ' 82' ' ' LYS . 12.8 tt0 -90.3 138.08 31.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 110.337 179.932 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 71' ' ' CYS . . . . . 0.405 ' O ' ' HA ' ' A' ' 82' ' ' LYS . 51.2 m -122.55 166.16 15.26 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.095 . . . . 0.0 108.285 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 72' ' ' GLU . . . . . 0.546 ' O ' HD23 ' A' ' 73' ' ' LEU . 2.4 pt-20 -110.55 130.99 55.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.093 . . . . 0.0 110.332 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 73' ' ' LEU . . . . . 0.546 HD23 ' O ' ' A' ' 72' ' ' GLU . 74.1 mt -139.98 135.9 33.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.408 1.067 . . . . 0.0 109.329 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 30.8 tt0 -81.45 112.31 18.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 110.266 -179.913 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 75' ' ' THR . . . . . . . . . . . . . 10.0 p -86.25 177.16 7.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 110.373 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -88.2 18.0 4.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 110.994 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 45.9 m -85.48 -17.63 35.9 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 110.346 -179.946 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 120.75 -35.02 3.85 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.467 1.105 . . . . 0.0 111.002 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 7.5 pt-20 -113.73 -177.19 3.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 0.743 . . . . 0.0 110.351 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 4.2 pttt -108.88 136.84 47.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.433 1.083 . . . . 0.0 109.316 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 33.8 m -120.83 153.79 24.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 82' ' ' LYS . . . . . 0.427 ' HB3' ' CG ' ' A' ' 70' ' ' GLU . 0.3 OUTLIER -99.54 111.83 24.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.364 179.963 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 2.0 p -100.37 137.75 38.37 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.468 1.105 . . . . 0.0 110.435 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 4.5 p -124.07 131.97 72.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.139 . . . . 0.0 109.255 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 85' ' ' VAL . . . . . 0.588 HG22 ' HB ' ' A' ' 95' ' ' THR . 42.3 t -105.9 128.91 59.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.536 1.148 . . . . 0.0 109.306 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -114.51 159.42 20.38 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.477 1.11 . . . . 0.0 110.287 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 87' ' ' LEU . . . . . 0.572 ' C ' HD12 ' A' ' 87' ' ' LEU . 0.3 OUTLIER -114.45 131.22 56.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.275 -179.978 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -133.42 160.15 38.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 110.32 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 53.44 -123.26 25.06 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.502 1.126 . . . . 0.0 110.997 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -145.74 18.74 1.47 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 0.778 . . . . 0.0 109.289 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 91' ' ' ASN . . . . . 0.629 ' ND2' HD23 ' A' ' 106' ' ' LEU . 1.1 t-20 178.86 38.15 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 49.8 tttt -144.31 131.2 20.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.115 . . . . 0.0 109.314 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 5.1 mp -115.34 146.23 41.74 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.127 . . . . 0.0 109.277 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 40.6 t -123.64 116.93 49.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.543 1.152 . . . . 0.0 109.254 179.955 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 95' ' ' THR . . . . . 0.588 ' HB ' HG22 ' A' ' 85' ' ' VAL . 0.5 OUTLIER -133.9 147.15 51.08 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.469 1.106 . . . . 0.0 110.357 179.941 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 96' ' ' THR . . . . . 0.661 HG22 ' O ' ' A' ' 100' ' ' ILE . 1.8 m -138.41 155.81 48.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.447 1.092 . . . . 0.0 110.364 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 97' ' ' PHE . . . . . 0.845 ' CE2' HG21 ' A' ' 100' ' ' ILE . 7.1 p90 -143.8 121.2 11.65 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 110.965 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 98' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 64.23 -141.44 0.28 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.435 1.084 . . . . 0.0 109.307 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -91.94 18.82 7.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.312 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 100' ' ' ILE . . . . . 0.845 HG21 ' CE2' ' A' ' 97' ' ' PHE . 3.7 mp -100.7 135.53 36.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.108 . . . . 0.0 109.321 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 101' ' ' LYS . . . . . 0.542 ' HG2' HG22 ' A' ' 116' ' ' THR . 0.6 OUTLIER -95.08 122.06 37.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 102' ' ' SER . . . . . 0.405 ' H ' HG23 ' A' ' 96' ' ' THR . 0.3 OUTLIER -120.66 143.35 48.75 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.51 1.131 . . . . 0.0 110.048 179.986 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 3.0 t -139.06 120.94 16.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 0.0 109.257 -179.954 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -108.08 138.88 43.58 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.412 1.07 . . . . 0.0 110.378 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -145.74 152.36 39.45 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.542 1.151 . . . . 0.0 110.348 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 106' ' ' LEU . . . . . 0.629 HD23 ' ND2' ' A' ' 91' ' ' ASN . 13.2 tp -101.2 119.79 39.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 109.279 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 53.9 m-20 -137.52 100.6 4.26 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 109.298 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 58.83 -118.76 15.02 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.549 1.156 . . . . 0.0 110.988 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -115.2 11.39 16.26 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 0.745 . . . . 0.0 109.327 179.922 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 110' ' ' ILE . . . . . 0.509 HG23 ' O ' ' A' ' 126' ' ' SER . 4.5 mp -118.85 140.16 43.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 109.304 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 111' ' ' ILE . . . . . 0.422 HD13 ' N ' ' A' ' 111' ' ' ILE . 0.0 OUTLIER -121.98 119.54 58.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.47 1.106 . . . . 0.0 109.284 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 8.1 m -106.11 130.29 54.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.145 . . . . 0.0 110.361 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 113' ' ' ASN . . . . . 0.427 ' OD1' ' CG ' ' A' ' 124' ' ' ARG . 9.5 p-10 -108.64 145.03 35.6 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.441 1.088 . . . . 0.0 109.305 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -117.58 128.24 54.75 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 0.0 110.32 -179.914 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 9.0 ptm -146.82 132.09 18.47 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.462 1.102 . . . . 0.0 110.963 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 116' ' ' THR . . . . . 0.542 HG22 ' HG2' ' A' ' 101' ' ' LYS . 1.1 t -113.3 122.62 47.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 110.396 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 117' ' ' LEU . . . . . . . . . . . . . 2.6 tp -134.08 107.62 7.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.147 . . . . 0.0 109.327 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 118' ' ' GLY . . . . . 0.485 ' O ' ' CB ' ' A' ' 119' ' ' ASP . . . 88.27 -39.34 3.12 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.474 1.109 . . . . 0.0 110.948 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 119' ' ' ASP . . . . . 0.485 ' CB ' ' O ' ' A' ' 118' ' ' GLY . 0.8 OUTLIER 157.37 -26.12 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.482 0.754 . . . . 0.0 109.273 179.994 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 120' ' ' ILE . . . . . . . . . . . . . 7.5 mt -86.2 125.48 40.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.426 1.078 . . . . 0.0 109.304 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 4.1 p -92.85 128.16 44.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.297 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 122' ' ' PHE . . . . . 0.497 ' CD1' ' C ' ' A' ' 122' ' ' PHE . 1.3 t80 -102.13 132.96 47.71 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.574 1.171 . . . . 0.0 110.989 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -135.47 138.85 43.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.572 1.17 . . . . 0.0 109.256 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 124' ' ' ARG . . . . . 0.427 ' CG ' ' OD1' ' A' ' 113' ' ' ASN . 0.0 OUTLIER -128.74 137.72 51.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.148 . . . . 0.0 110.245 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 125' ' ' ILE . . . . . 0.415 HG23 HG21 ' A' ' 110' ' ' ILE . 19.5 mt -98.99 118.87 46.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.543 1.152 . . . . 0.0 109.328 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 126' ' ' SER . . . . . 0.568 ' HB3' ' CE1' ' A' ' 9' ' ' TYR . 44.3 m -127.68 121.78 31.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 110.01 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -110.62 155.15 22.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 109.26 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 6.7 ttt85 -67.61 133.92 50.25 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.423 1.077 . . . . 0.0 110.314 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 129' ' ' ILE . . . . . 0.62 HG21 ' HB3' ' A' ' 8' ' ' LYS . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.577 1.173 . . . . 0.0 109.316 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.038 0 N-CA-C 111.005 -0.838 . . . . 0.0 111.005 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 6.4 t -159.1 99.07 1.49 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 0.773 . . . . 0.0 110.007 -179.933 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 1.6 mtp -76.3 99.82 4.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 0.0 111.032 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 1.4 m 56.42 106.58 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 110.051 -179.936 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -167.36 87.06 0.26 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 110.998 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 43.5 65.64 0.95 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.504 1.127 . . . . 0.0 110.032 -179.948 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.843 ' O ' HD12 ' A' ' 43' ' ' ILE . . . -136.98 139.49 10.63 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.46 1.1 . . . . 0.0 110.997 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 16.9 mttt -118.44 130.83 56.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.482 0.754 . . . . 0.0 109.247 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' TYR . . . . . . . . . . . . . 46.2 m-85 -109.17 138.5 45.43 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.518 1.136 . . . . 0.0 111.013 179.937 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' GLN . . . . . 0.756 ' HB3' HD11 ' A' ' 129' ' ' ILE . 35.1 tt0 -107.29 130.79 54.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 110.322 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.9 mm? -43.29 101.61 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.537 1.148 . . . . 0.0 109.317 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 7.9 tm0? -70.27 -72.45 0.2 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.47 1.106 . . . . 0.0 110.323 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -143.43 167.53 21.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.135 . . . . 0.0 110.043 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.6 pt20 -144.21 153.93 42.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 0.0 110.281 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -137.83 116.88 12.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 110.321 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 73.1 m-20 41.51 69.76 0.32 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.551 1.157 . . . . 0.0 109.329 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -72.23 -43.04 65.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.123 . . . . 0.0 111.013 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.43 ' O ' ' N ' ' A' ' 21' ' ' MET . 5.0 pt-20 -56.8 -22.66 37.92 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.536 1.148 . . . . 0.0 110.267 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -45.94 -45.52 15.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.552 1.157 . . . . 0.0 109.247 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 9.4 t80 -64.33 -31.43 72.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 110.929 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' MET . . . . . 0.443 ' HG2' ' CD1' ' A' ' 26' ' ' LEU . 2.8 mtt -75.81 -44.56 40.57 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.499 1.124 . . . . 0.0 110.971 -179.924 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 21.8 mmtt -64.26 -24.79 67.79 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.572 1.17 . . . . 0.0 109.308 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.551 ' HB1' ' CD2' ' A' ' 117' ' ' LEU . . . -62.73 -53.27 56.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 109.28 -179.934 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.55 HD11 ' CD1' ' A' ' 26' ' ' LEU . 4.8 pt -80.98 -24.35 10.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 109.268 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 91.03 58.76 1.45 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.533 1.146 . . . . 0.0 111.06 -179.919 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.55 ' CD1' HD11 ' A' ' 24' ' ' ILE . 9.7 mt -85.37 156.15 59.67 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.5 0.765 . . . . 0.0 109.228 -179.893 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 27' ' ' PRO . . . . . 0.447 ' O ' HD12 ' A' ' 31' ' ' ILE . 18.3 Cg_endo -74.99 168.73 24.18 Favored 'Trans proline' 0 C--N 1.359 1.115 0 O-C-N 124.532 1.806 . . . . 0.0 111.034 179.94 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 18.0 pt-20 -69.78 -31.98 70.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 110.315 -179.931 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -61.51 -48.06 82.76 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 0.0 110.311 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 53.5 mt -72.0 -36.46 69.73 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 109.306 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.447 HD12 ' O ' ' A' ' 27' ' ' PRO . 9.6 mt -67.39 -42.22 87.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 109.266 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 5.3 mm-40 -71.2 -27.01 63.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 110.272 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 33' ' ' LYS . . . . . 0.401 ' O ' ' N ' ' A' ' 36' ' ' ASP . 0.1 OUTLIER -74.29 -55.38 6.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.421 1.076 . . . . 0.0 109.327 -179.966 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -49.77 -44.33 39.19 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.483 1.114 . . . . 0.0 111.026 179.939 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 4.5 tttt -67.4 -21.8 65.57 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.498 0.763 . . . . 0.0 109.299 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 36' ' ' ASP . . . . . 0.401 ' N ' ' O ' ' A' ' 33' ' ' LYS . 0.4 OUTLIER -83.88 -7.98 59.3 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.603 1.19 . . . . 0.0 109.357 179.949 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 37' ' ' ILE . . . . . 0.401 HD13 ' HB1' ' A' ' 56' ' ' ALA . 45.7 mt -101.93 124.67 55.93 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.413 0 O-C-N 124.414 1.071 . . . . 0.0 109.278 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 12.4 pttt -174.89 101.83 0.09 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 109.313 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -137.91 -118.78 1.71 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.473 1.108 . . . . 0.0 110.948 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 40' ' ' VAL . . . . . . . . . . . . . 57.9 t -137.4 131.89 45.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.554 0.797 . . . . 0.0 109.313 -179.924 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 7.4 t -84.61 149.66 25.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 109.957 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 24.7 tt0 -102.27 143.69 31.74 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.423 1.077 . . . . 0.0 110.291 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 43' ' ' ILE . . . . . 0.843 HD12 ' O ' ' A' ' 7' ' ' GLY . 78.0 mt -114.91 127.39 72.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 109.322 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.479 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 23.6 t -112.13 125.73 69.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 109.333 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -130.62 142.28 50.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.526 1.141 . . . . 0.0 110.326 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 46' ' ' ASN . . . . . 0.487 ' HB3' ' CE1' ' A' ' 49' ' ' HIS . 4.5 m-80 -160.48 76.95 0.61 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.535 1.147 . . . . 0.0 109.297 179.944 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 83.45 -106.61 2.83 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.542 1.151 . . . . 0.0 111.001 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 24.5 mmtt -108.83 -20.69 12.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.588 0.816 . . . . 0.0 109.295 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 49' ' ' HIS . . . . . 0.487 ' CE1' ' HB3' ' A' ' 46' ' ' ASN . 26.7 p80 -96.41 130.55 43.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.575 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 5.4 m-85 -119.12 155.72 31.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.365 1.041 . . . . 0.0 111.05 179.948 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 51' ' ' LYS . . . . . 0.479 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 0.0 OUTLIER -114.94 155.79 26.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 109.351 179.963 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 64.4 m-85 -122.9 145.09 48.77 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 111.02 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 97.5 m -136.9 141.67 42.73 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.136 . . . . 0.0 110.4 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 54' ' ' ILE . . . . . 0.559 ' O ' HG13 ' A' ' 60' ' ' VAL . 4.6 tp -108.04 117.09 52.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.143 . . . . 0.0 109.302 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 58.4 m -90.71 51.96 2.09 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.454 1.096 . . . . 0.0 110.396 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 56' ' ' ALA . . . . . 0.401 ' HB1' HD13 ' A' ' 37' ' ' ILE . . . -89.17 140.77 29.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.325 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . -52.03 -31.08 32.1 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.536 1.147 . . . . 0.0 110.986 -179.908 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 17.5 p -58.59 -74.08 0.07 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.531 0.783 . . . . 0.0 110.064 179.942 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.88 -161.98 1.17 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.559 HG13 ' O ' ' A' ' 54' ' ' ILE . 0.0 OUTLIER -129.02 153.41 38.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.153 . . . . 0.0 109.283 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 69.6 mt -130.16 135.48 60.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.42 0 O-C-N 124.483 1.114 . . . . 0.0 109.242 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 26.0 mt-30 -108.84 122.52 47.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.402 1.064 . . . . 0.0 110.29 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 88.9 m-20 -144.23 142.61 30.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.556 1.16 . . . . 0.0 109.302 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 64' ' ' GLU . . . . . . . . . . . . . 22.2 pt-20 -123.96 148.98 46.49 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.579 1.174 . . . . 0.0 110.238 -179.904 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 65' ' ' PHE . . . . . 0.729 ' CE2' HG23 ' A' ' 85' ' ' VAL . 1.3 t80 -147.74 153.08 38.8 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.494 1.121 . . . . 0.0 111.018 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 86.8 m -121.37 144.51 48.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 110.383 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 67' ' ' VAL . . . . . 0.471 ' O ' ' N ' ' A' ' 69' ' ' GLU . 0.9 OUTLIER -61.23 159.93 2.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.423 1.077 . . . . 0.0 109.305 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 68' ' ' GLY . . . . . 0.422 ' N ' ' CG2' ' A' ' 67' ' ' VAL . . . 37.85 29.12 0.05 OUTLIER Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.515 1.135 . . . . 0.0 111.045 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 69' ' ' GLU . . . . . 0.471 ' N ' ' O ' ' A' ' 67' ' ' VAL . 3.5 mm-40 -125.43 168.9 12.95 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.426 0.721 . . . . 0.0 110.268 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 70' ' ' GLU . . . . . 0.602 ' CB ' HG22 ' A' ' 84' ' ' VAL . 12.8 pt-20 -127.34 125.94 41.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 110.295 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 71' ' ' CYS . . . . . 0.564 ' HB2' ' CE1' ' A' ' 65' ' ' PHE . 73.6 m -133.31 159.03 41.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 108.316 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 3.5 pt-20 -120.19 122.77 41.68 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.143 . . . . 0.0 110.276 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 19.3 mt -118.47 144.88 45.69 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.444 1.09 . . . . 0.0 109.345 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -76.23 114.67 15.17 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.536 1.148 . . . . 0.0 110.281 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 75' ' ' THR . . . . . 0.69 HG23 HG22 ' A' ' 81' ' ' VAL . 32.4 p -53.87 -176.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.461 1.1 . . . . 0.0 110.397 179.945 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -85.54 -9.45 57.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.564 1.165 . . . . 0.0 111.02 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 77.7 p -98.57 13.92 30.24 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 110.441 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 68.57 49.92 40.73 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.476 1.11 . . . . 0.0 111.009 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 4.2 mm-40 -135.85 147.9 48.43 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.553 0.796 . . . . 0.0 110.297 -179.93 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 39.3 pttt -97.26 121.18 38.87 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.614 1.196 . . . . 0.0 109.331 179.926 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.69 HG22 HG23 ' A' ' 75' ' ' THR . 2.4 m -121.13 152.41 24.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.448 1.092 . . . . 0.0 109.326 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -100.39 114.56 28.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.437 1.086 . . . . 0.0 109.243 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 83' ' ' THR . . . . . 0.825 HG21 ' CE2' ' A' ' 97' ' ' PHE . 2.5 m -105.55 151.25 24.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.154 . . . . 0.0 110.447 179.939 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 84' ' ' VAL . . . . . 0.602 HG22 ' CB ' ' A' ' 70' ' ' GLU . 27.6 t -141.38 132.01 26.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.526 1.142 . . . . 0.0 109.315 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 85' ' ' VAL . . . . . 0.729 HG23 ' CE2' ' A' ' 65' ' ' PHE . 25.1 t -111.38 120.84 62.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 109.261 -179.941 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -117.35 152.28 35.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.476 1.11 . . . . 0.0 110.343 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 87' ' ' LEU . . . . . 1.042 HD13 ' O ' ' A' ' 87' ' ' LEU . 0.0 OUTLIER -99.87 153.62 19.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.528 1.142 . . . . 0.0 109.353 179.977 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 88' ' ' GLU . . . . . 0.609 ' N ' HD22 ' A' ' 87' ' ' LEU . 0.2 OUTLIER -148.17 154.85 40.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 110.256 -179.92 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 53.49 -88.6 0.01 OUTLIER Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.458 1.099 . . . . 0.0 110.995 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 90' ' ' ASP . . . . . 0.436 ' N ' ' O ' ' A' ' 88' ' ' GLU . 14.4 t70 -165.25 -43.17 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.532 0.784 . . . . 0.0 109.311 179.953 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 91' ' ' ASN . . . . . 0.448 ' OD1' HD12 ' A' ' 106' ' ' LEU . 0.7 OUTLIER -119.75 31.43 6.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.25 -180.0 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 13.9 tttp -123.84 139.14 54.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 109.354 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -124.64 135.7 53.31 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.517 1.136 . . . . 0.0 109.29 -179.946 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 15.6 t -120.59 116.71 50.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.123 . . . . 0.0 109.333 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 95' ' ' THR . . . . . 0.651 ' HB ' HG22 ' A' ' 85' ' ' VAL . 0.5 OUTLIER -134.59 147.37 50.21 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.482 1.114 . . . . 0.0 110.415 -179.943 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 96' ' ' THR . . . . . 0.486 ' O ' HG23 ' A' ' 83' ' ' THR . 1.3 m -125.27 156.69 38.18 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 110.47 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 97' ' ' PHE . . . . . 0.825 ' CE2' HG21 ' A' ' 83' ' ' THR . 0.2 OUTLIER -143.09 112.56 6.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.137 . . . . 0.0 110.961 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 98' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER 58.81 -138.38 0.79 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.319 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 -87.78 14.34 8.84 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.483 1.114 . . . . 0.0 109.266 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 100' ' ' ILE . . . . . . . . . . . . . 3.1 mt -100.72 135.33 37.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 109.308 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 101' ' ' LYS . . . . . 0.462 ' HG2' ' CG2' ' A' ' 116' ' ' THR . 0.0 OUTLIER -108.57 119.35 39.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.594 1.184 . . . . 0.0 109.279 179.984 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 31.4 p -120.51 156.25 31.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 110.015 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 47.9 t -133.41 121.44 41.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.443 1.089 . . . . 0.0 109.356 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -105.23 139.0 40.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 110.41 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 22.2 tt0 -145.38 139.45 26.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 110.313 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 106' ' ' LEU . . . . . 0.483 ' CD2' HD11 ' A' ' 111' ' ' ILE . 0.9 OUTLIER -101.58 119.2 38.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.263 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 3.7 m-20 -140.31 112.58 7.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.54 1.15 . . . . 0.0 109.333 179.949 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 45.16 -123.39 5.78 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.562 1.163 . . . . 0.0 111.047 -179.951 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 109' ' ' ASP . . . . . 0.464 ' HB3' ' CB ' ' A' ' 128' ' ' ARG . 5.0 m-20 -104.76 14.6 29.39 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 0.771 . . . . 0.0 109.302 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 110' ' ' ILE . . . . . . . . . . . . . 3.7 mp -112.7 151.94 14.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.561 1.163 . . . . 0.0 109.284 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 111' ' ' ILE . . . . . 0.483 HD11 ' CD2' ' A' ' 106' ' ' LEU . 10.4 mm -128.73 126.12 64.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 109.366 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 72.2 m -103.99 113.0 26.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.452 1.095 . . . . 0.0 110.417 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 9.5 t30 -129.73 134.55 47.69 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 109.277 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -117.46 153.6 32.84 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.469 1.106 . . . . 0.0 110.437 179.94 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -145.51 129.98 17.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.16 . . . . 0.0 110.998 -179.914 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 116' ' ' THR . . . . . 0.462 ' CG2' ' HG2' ' A' ' 101' ' ' LYS . 1.3 t -136.15 124.88 23.85 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 0.0 110.391 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 117' ' ' LEU . . . . . 0.551 ' CD2' ' HB1' ' A' ' 23' ' ' ALA . 0.2 OUTLIER -129.71 114.26 15.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.473 1.108 . . . . 0.0 109.358 179.962 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 56.99 -86.74 0.01 OUTLIER Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 119' ' ' ASP . . . . . 0.424 ' N ' ' O ' ' A' ' 117' ' ' LEU . 48.5 t0 -136.47 28.72 3.01 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.499 0.764 . . . . 0.0 109.261 179.952 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 120' ' ' ILE . . . . . . . . . . . . . 7.8 mm -126.72 119.77 54.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.47 1.106 . . . . 0.0 109.311 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 9.6 p -117.88 132.09 68.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 109.333 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 122' ' ' PHE . . . . . 0.423 ' CE1' ' O ' ' A' ' 123' ' ' LYS . 13.0 t80 -125.58 154.59 42.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.607 1.192 . . . . 0.0 110.999 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 123' ' ' LYS . . . . . 0.423 ' O ' ' CE1' ' A' ' 122' ' ' PHE . 4.5 mtmt -131.67 155.53 47.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 109.281 -179.95 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 17.2 ttt180 -147.94 144.5 28.07 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.548 1.155 . . . . 0.0 110.311 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 3.0 mp -133.65 132.51 57.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 -179.946 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 3.1 m -128.39 163.24 25.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 110.022 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 7.0 tttt -146.95 136.5 22.91 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.554 1.159 . . . . 0.0 109.315 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 128' ' ' ARG . . . . . 0.464 ' CB ' ' HB3' ' A' ' 109' ' ' ASP . 0.1 OUTLIER -72.96 131.86 42.71 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.534 1.146 . . . . 0.0 110.216 -179.923 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 129' ' ' ILE . . . . . 0.756 HD11 ' HB3' ' A' ' 10' ' ' GLN . 43.7 mm . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 109.284 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -173.64 171.21 3.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 0.769 . . . . 0.0 109.948 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -62.79 179.92 0.32 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.563 1.164 . . . . 0.0 111.025 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' SER . . . . . 0.444 ' OG ' ' NE2' ' A' ' 45' ' ' GLN . 19.7 m 53.76 174.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 109.981 179.915 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER 61.13 87.26 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 111.068 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 86.3 p -51.75 164.01 0.27 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.483 1.114 . . . . 0.0 109.978 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -154.05 165.12 31.61 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.475 1.11 . . . . 0.0 111.017 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -125.86 131.78 52.32 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.534 0.785 . . . . 0.0 109.341 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' TYR . . . . . . . . . . . . . 39.3 m-85 -134.12 143.83 48.19 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.51 1.131 . . . . 0.0 111.033 179.935 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -122.13 136.12 54.87 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.504 1.128 . . . . 0.0 110.269 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.848 HD13 ' O ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -41.35 134.23 2.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.432 ' N ' HD22 ' A' ' 11' ' ' LEU . 9.0 tp60 -116.42 -85.37 0.63 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.467 1.104 . . . . 0.0 110.321 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.6 m -103.18 155.16 18.62 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 0.0 110.029 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 19.5 mt-30 -145.0 150.75 37.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.405 1.066 . . . . 0.0 110.27 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -132.24 118.49 19.57 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.503 1.127 . . . . 0.0 110.264 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 17.6 m-80 43.53 53.49 5.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.319 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 67.9 t80 -74.4 -40.25 62.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 110.992 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 5.9 pt-20 -71.02 -25.77 62.81 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 110.295 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -65.53 -34.14 77.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.384 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 5.1 t80 -64.92 -26.15 68.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 110.991 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' MET . . . . . 0.659 ' HB3' HD11 ' A' ' 31' ' ' ILE . 0.0 OUTLIER -82.39 -32.18 29.3 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.518 1.136 . . . . 0.0 110.971 -179.92 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -69.97 -27.21 64.54 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.402 1.064 . . . . 0.0 109.306 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.53 -33.64 76.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 109.301 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 36.8 pt -90.87 -22.88 6.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 98.7 51.98 1.34 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.429 1.08 . . . . 0.0 110.99 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.785 HD13 ' HD2' ' A' ' 27' ' ' PRO . 0.3 OUTLIER -97.94 140.17 21.75 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.528 0.781 . . . . 0.0 109.278 180.0 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 27' ' ' PRO . . . . . 0.785 ' HD2' HD13 ' A' ' 26' ' ' LEU . 18.0 Cg_endo -75.04 172.14 16.95 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.505 1.792 . . . . 0.0 110.977 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 5.1 pt-20 -77.18 -32.22 55.94 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.494 1.122 . . . . 0.0 110.333 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 62.4 mm-40 -61.11 -47.51 85.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.152 . . . . 0.0 110.294 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.407 HD23 ' HA ' ' A' ' 30' ' ' LEU . 17.3 mt -71.8 -36.11 70.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.304 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.659 HD11 ' HB3' ' A' ' 21' ' ' MET . 7.0 mt -67.47 -43.83 87.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 109.297 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 1.8 tt0 -74.09 -32.83 63.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 110.257 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.4 tttt -66.16 -40.84 90.84 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 1.157 . . . . 0.0 109.281 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -74.99 -46.19 17.58 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.539 1.15 . . . . 0.0 110.941 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -55.97 -27.03 50.82 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.48 0.753 . . . . 0.0 109.249 -179.922 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 6.8 t70 -75.92 -7.55 54.82 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.495 1.122 . . . . 0.0 109.247 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 30.4 mt -116.71 113.56 43.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.534 1.146 . . . . 0.0 109.275 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.721 ' HB3' HD12 ' A' ' 11' ' ' LEU . 14.8 mttp -61.16 137.97 58.22 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 109.286 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -88.15 119.74 5.42 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.381 1.051 . . . . 0.0 111.065 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 40' ' ' VAL . . . . . . . . . . . . . 44.3 t -118.26 149.64 20.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.489 0.758 . . . . 0.0 109.275 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -135.91 136.24 40.32 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 110.024 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -110.43 154.71 23.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.142 . . . . 0.0 110.277 -179.917 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 43' ' ' ILE . . . . . . . . . . . . . 17.1 mt -117.47 121.51 67.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.32 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.495 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 57.6 t -122.35 135.74 61.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.26 -179.94 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 45' ' ' GLN . . . . . 0.496 ' HB2' ' CE2' ' A' ' 50' ' ' PHE . 0.3 OUTLIER -129.97 145.26 51.63 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.444 1.09 . . . . 0.0 110.318 179.972 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 46' ' ' ASN . . . . . 0.45 ' N ' ' O ' ' A' ' 49' ' ' HIS . 14.4 m-20 -157.03 63.07 0.5 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 109.275 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 47' ' ' GLY . . . . . 0.412 ' O ' ' CB ' ' A' ' 48' ' ' LYS . . . 56.29 83.1 0.05 OUTLIER Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.56 1.163 . . . . 0.0 111.001 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 48' ' ' LYS . . . . . 0.412 ' CB ' ' O ' ' A' ' 47' ' ' GLY . 0.0 OUTLIER 81.17 -53.57 0.3 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 0.751 . . . . 0.0 109.311 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 49' ' ' HIS . . . . . 0.45 ' O ' ' N ' ' A' ' 46' ' ' ASN . 0.0 OUTLIER -72.51 129.75 39.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.152 . . . . 0.0 109.561 179.981 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 50' ' ' PHE . . . . . 0.496 ' CE2' ' HB2' ' A' ' 45' ' ' GLN . 6.0 m-85 -128.09 134.41 49.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 111.004 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 51' ' ' LYS . . . . . 0.495 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 0.6 OUTLIER -96.73 152.43 18.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.466 1.104 . . . . 0.0 109.205 -179.935 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -144.38 149.88 36.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.511 1.132 . . . . 0.0 111.013 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 17.2 m -118.03 142.53 47.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 110.441 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 18.1 mt -116.04 132.48 65.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.14 . . . . 0.0 109.322 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 24.3 m -124.37 83.71 2.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 110.461 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -125.57 89.5 3.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.341 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 96.44 47.33 2.38 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.521 1.138 . . . . 0.0 110.966 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 6.2 t 45.6 57.47 4.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 0.788 . . . . 0.0 109.968 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 2.7 ptmt -152.77 129.82 11.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.537 1.148 . . . . 0.0 109.271 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -106.8 154.68 7.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.477 1.111 . . . . 0.0 109.34 179.943 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 64.0 mt -138.86 139.01 41.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.3 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 2.1 pt20 -101.32 118.27 36.64 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.502 1.126 . . . . 0.0 110.324 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 1.9 t-20 -156.33 143.94 19.32 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.507 1.129 . . . . 0.0 109.356 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 64' ' ' GLU . . . . . . . . . . . . . 5.4 pm0 -119.93 150.79 39.92 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.555 1.159 . . . . 0.0 110.319 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 46.6 p90 -141.99 138.56 31.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.422 1.076 . . . . 0.0 110.976 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 20.9 m -107.47 155.69 19.78 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.426 1.079 . . . . 0.0 110.417 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 67' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -91.85 151.7 3.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.515 1.134 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 88.95 -29.23 6.03 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.475 1.11 . . . . 0.0 111.006 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 69' ' ' GLU . . . . . 0.417 ' HG3' ' N ' ' A' ' 70' ' ' GLU . 10.3 tt0 -122.14 144.83 48.7 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.524 0.779 . . . . 0.0 110.367 179.902 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 70' ' ' GLU . . . . . 0.417 ' N ' ' HG3' ' A' ' 69' ' ' GLU . 1.4 mt-10 -71.66 126.33 29.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.419 1.074 . . . . 0.0 110.272 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 71' ' ' CYS . . . . . 0.439 ' SG ' HG23 ' A' ' 83' ' ' THR . 18.0 p -93.64 164.66 13.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.547 1.155 . . . . 0.0 108.23 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 19.1 pt-20 -117.75 120.99 39.65 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.112 . . . . 0.0 110.333 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 73' ' ' LEU . . . . . 0.455 HD21 HG21 ' A' ' 83' ' ' THR . 3.1 pp -142.49 143.57 32.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.574 1.171 . . . . 0.0 109.293 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 31.6 mt-10 -90.68 114.49 26.8 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.544 1.152 . . . . 0.0 110.276 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 75' ' ' THR . . . . . . . . . . . . . 50.6 p -54.29 -176.77 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.568 1.167 . . . . 0.0 110.423 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -86.95 -2.89 58.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 110.986 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 7.3 m -97.78 5.16 49.52 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 110.437 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 76.09 51.56 6.81 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.485 1.116 . . . . 0.0 111.023 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -145.75 141.78 28.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.546 0.792 . . . . 0.0 110.24 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.37 116.15 29.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 109.298 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 17.1 m -120.95 146.51 25.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 109.276 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.61 110.84 23.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 83' ' ' THR . . . . . 1.006 HG21 ' CZ ' ' A' ' 97' ' ' PHE . 0.0 OUTLIER -105.9 154.91 19.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 0.0 110.427 179.958 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 84' ' ' VAL . . . . . 0.405 ' O ' ' HA ' ' A' ' 95' ' ' THR . 0.7 OUTLIER -118.29 141.6 36.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 0.0 109.3 -179.979 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 85' ' ' VAL . . . . . . . . . . . . . 40.4 t -120.56 121.65 65.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.454 1.096 . . . . 0.0 109.33 179.935 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 4.8 tt0 -120.15 155.11 33.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 110.307 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 87' ' ' LEU . . . . . 0.672 ' C ' HD22 ' A' ' 87' ' ' LEU . 0.0 OUTLIER -100.9 152.68 20.26 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.486 1.116 . . . . 0.0 109.318 -179.978 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 88' ' ' GLU . . . . . 0.424 ' O ' ' N ' ' A' ' 90' ' ' ASP . 1.1 tp10 -146.75 147.37 30.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.55 1.156 . . . . 0.0 110.312 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 58.88 -84.58 0.01 OUTLIER Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.585 1.178 . . . . 0.0 110.999 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 90' ' ' ASP . . . . . 0.424 ' N ' ' O ' ' A' ' 88' ' ' GLU . 1.0 OUTLIER -169.54 -41.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 0.77 . . . . 0.0 109.284 -179.969 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 16.5 p30 -122.11 41.15 3.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.566 1.166 . . . . 0.0 109.342 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 80.0 tttt -136.69 130.19 31.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 109.342 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 1.2 mt -114.59 133.99 55.39 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.509 1.131 . . . . 0.0 109.288 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 14.3 t -118.64 116.92 52.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.3 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 95' ' ' THR . . . . . 0.405 ' HA ' ' O ' ' A' ' 84' ' ' VAL . 0.5 OUTLIER -134.41 147.42 50.46 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.548 1.155 . . . . 0.0 110.379 179.968 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 96' ' ' THR . . . . . . . . . . . . . 2.3 m -126.41 160.25 31.01 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.564 1.165 . . . . 0.0 110.386 -179.952 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 97' ' ' PHE . . . . . 1.006 ' CZ ' HG21 ' A' ' 83' ' ' THR . 3.1 m-85 -142.17 122.39 13.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.108 . . . . 0.0 111.06 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 98' ' ' LYS . . . . . 0.44 ' HG3' ' N ' ' A' ' 99' ' ' ASN . 9.1 ptpp? 43.58 -131.81 0.68 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 109.299 -179.952 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 99' ' ' ASN . . . . . 0.44 ' N ' ' HG3' ' A' ' 98' ' ' LYS . 1.8 m-20 -90.42 17.8 6.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.288 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 100' ' ' ILE . . . . . . . . . . . . . 35.7 mt -102.52 133.44 46.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.332 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -101.65 119.0 38.09 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.485 1.115 . . . . 0.0 109.316 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 4.4 t -120.69 154.41 35.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 110.067 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 21.0 t -141.9 121.11 10.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.552 1.157 . . . . 0.0 109.332 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -107.12 139.11 42.07 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.456 1.097 . . . . 0.0 110.384 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 8.5 tt0 -144.0 135.97 26.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.425 1.078 . . . . 0.0 110.295 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -110.5 123.55 50.13 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.286 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 30.6 t30 -134.5 119.38 18.41 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.46 1.1 . . . . 0.0 109.3 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 46.52 -101.45 0.03 OUTLIER Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.52 1.137 . . . . 0.0 110.96 -179.943 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -127.52 28.7 5.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 0.766 . . . . 0.0 109.293 -179.944 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 110' ' ' ILE . . . . . 0.4 HG23 ' O ' ' A' ' 126' ' ' SER . 51.1 mt -127.48 148.08 32.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 31.5 mt -130.42 131.1 65.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.269 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 3.4 m -124.21 119.1 28.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.105 . . . . 0.0 110.425 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 11.3 p-10 -129.74 136.08 49.22 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 114' ' ' THR . . . . . 0.447 HG22 ' CG2' ' A' ' 121' ' ' VAL . 0.9 OUTLIER -100.83 153.67 19.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 110.366 -179.947 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -145.91 124.08 12.19 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.502 1.127 . . . . 0.0 110.988 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 116' ' ' THR . . . . . 0.441 ' O ' HG23 ' A' ' 116' ' ' THR . 6.3 t -119.16 115.12 23.57 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.528 1.142 . . . . 0.0 110.382 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 117' ' ' LEU . . . . . . . . . . . . . 36.5 tp -144.55 110.92 5.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.276 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 97.79 -59.28 1.05 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.482 1.114 . . . . 0.0 110.949 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 119' ' ' ASP . . . . . . . . . . . . . 3.6 t0 174.67 -35.36 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.457 0.74 . . . . 0.0 109.335 -179.914 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 120' ' ' ILE . . . . . . . . . . . . . 11.7 mt -84.96 121.06 36.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.427 1.08 . . . . 0.0 109.27 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 121' ' ' VAL . . . . . 0.447 ' CG2' HG22 ' A' ' 114' ' ' THR . 6.3 p -94.29 129.17 44.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.455 1.097 . . . . 0.0 109.294 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 122' ' ' PHE . . . . . . . . . . . . . 7.8 t80 -105.76 144.21 32.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 110.946 -179.954 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -120.71 149.58 42.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.57 1.169 . . . . 0.0 109.337 179.93 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 1.4 tmm_? -136.31 130.58 33.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 110.298 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 29.7 mt -129.74 137.1 57.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.506 1.129 . . . . 0.0 109.276 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 126' ' ' SER . . . . . 0.4 ' O ' HG23 ' A' ' 110' ' ' ILE . 73.5 p -141.92 156.5 45.49 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.561 1.163 . . . . 0.0 109.942 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -131.73 153.55 49.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 1.101 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 26.4 ttt85 -66.49 132.52 48.44 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.44 1.087 . . . . 0.0 110.206 -179.935 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 129' ' ' ILE . . . . . . . . . . . . . 47.0 mm . . . . . 0 C--N 1.326 -0.433 0 O-C-N 124.465 1.103 . . . . 0.0 109.301 -179.999 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 18.8 t . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.987 -0.375 . . . . 0.0 109.987 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -142.38 -166.66 11.07 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.556 1.16 . . . . 0.0 111.032 179.95 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -134.65 141.33 46.55 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.505 0.768 . . . . 0.0 109.376 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' TYR . . . . . 0.561 ' O ' HG13 ' A' ' 40' ' ' VAL . 11.1 m-85 -139.57 138.67 36.43 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.494 1.121 . . . . 0.0 111.003 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . 0.423 ' HA ' HG22 ' A' ' 40' ' ' VAL . 11.5 tt0 -109.65 135.99 49.72 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.563 1.165 . . . . 0.0 110.322 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.746 ' C ' HD22 ' A' ' 11' ' ' LEU . 0.0 OUTLIER -48.99 143.16 5.81 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.465 1.103 . . . . 0.0 109.279 -179.957 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -124.23 -74.99 0.6 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 0.0 110.283 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 15.4 m -124.81 150.82 45.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.437 1.086 . . . . 0.0 110.01 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -145.01 153.92 41.99 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.58 1.175 . . . . 0.0 110.357 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.3 mt-10 -117.66 124.6 48.95 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.518 1.136 . . . . 0.0 110.355 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . 0.514 ' HB3' ' HB3' ' A' ' 19' ' ' ALA . 5.6 m-80 42.84 74.83 0.1 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.529 1.143 . . . . 0.0 109.349 -179.925 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . 0.62 ' CD1' ' N ' ' A' ' 18' ' ' GLU . 41.6 p90 -77.44 -46.54 22.27 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 110.98 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.797 ' HB2' HG21 ' A' ' 31' ' ' ILE . 4.4 pt-20 -64.54 -23.77 67.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.456 1.098 . . . . 0.0 110.326 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . 0.514 ' HB3' ' HB3' ' A' ' 16' ' ' ASN . . . -59.4 -40.42 86.56 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.428 1.08 . . . . 0.0 109.299 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' PHE . . . . . 0.487 ' CD1' ' CE1' ' A' ' 122' ' ' PHE . 14.9 t80 -64.91 -26.17 68.2 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.14 . . . . 0.0 111.037 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . 0.469 ' HG2' HD23 ' A' ' 26' ' ' LEU . 0.0 OUTLIER -81.69 -37.99 26.51 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.526 1.141 . . . . 0.0 111.017 179.968 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.07 -27.75 65.9 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.461 1.101 . . . . 0.0 109.369 179.926 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.5 -36.05 81.77 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.14 . . . . 0.0 109.27 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.405 HD11 HD22 ' A' ' 26' ' ' LEU . 46.0 pt -88.54 -23.81 6.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 109.306 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 99.11 52.22 1.27 Allowed Glycine 0 CA--C 1.531 1.089 0 O-C-N 124.545 1.153 . . . . 0.0 110.977 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.469 HD23 ' HG2' ' A' ' 21' ' ' MET . 1.1 tp -104.98 142.03 23.79 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.612 0.831 . . . . 0.0 109.261 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' PRO . . . . . 0.429 ' O ' HD12 ' A' ' 31' ' ' ILE . 18.3 Cg_endo -74.99 -180.0 5.53 Favored 'Trans proline' 0 C--N 1.361 1.225 0 O-C-N 124.426 1.75 . . . . 0.0 110.983 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 1.8 pt-20 -76.48 -23.16 53.78 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.421 1.076 . . . . 0.0 110.284 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 22.1 mt-10 -62.8 -48.18 80.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 110.278 179.935 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.451 HD12 ' HG ' ' A' ' 26' ' ' LEU . 14.9 mt -71.78 -37.59 70.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.275 -179.937 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.797 HG21 ' HB2' ' A' ' 18' ' ' GLU . 45.9 mt -67.27 -41.36 86.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 109.26 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 29.6 mt-30 -71.72 -26.85 62.65 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.476 1.11 . . . . 0.0 110.243 -179.904 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 12.0 mttt -75.68 -52.19 11.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.269 -179.939 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -59.53 -37.53 92.29 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.478 1.112 . . . . 0.0 111.003 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -65.63 -23.07 66.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 0.785 . . . . 0.0 109.278 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 9.2 t0 -87.32 -9.45 54.88 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.924 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 6.6 mm -112.57 134.39 55.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.135 . . . . 0.0 109.296 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . 0.517 ' HB2' HD12 ' A' ' 11' ' ' LEU . 1.2 pttt -74.65 134.83 41.98 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.526 1.141 . . . . 0.0 109.357 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -91.8 93.45 1.82 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.548 1.155 . . . . 0.0 111.025 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' VAL . . . . . 0.561 HG13 ' O ' ' A' ' 9' ' ' TYR . 94.2 t -111.16 128.94 67.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.489 0.758 . . . . 0.0 109.305 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 3.0 m -120.47 120.4 35.78 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 109.922 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 2.6 mt-10 -93.35 140.65 29.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 0.0 110.28 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 43' ' ' ILE . . . . . . . . . . . . . 25.8 mt -115.4 127.09 73.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 0.0 109.357 179.918 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . 0.516 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 24.6 t -116.17 136.22 53.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 0.0 109.318 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.551 ' HB2' ' CE2' ' A' ' 50' ' ' PHE . 1.9 pp0? -129.96 144.45 51.33 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.519 1.137 . . . . 0.0 110.274 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -154.82 87.24 1.14 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.552 1.157 . . . . 0.0 109.351 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 71.82 -65.74 1.14 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.469 1.105 . . . . 0.0 111.032 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . 0.587 ' O ' ' CD1' ' A' ' 50' ' ' PHE . 0.0 OUTLIER -142.22 -46.98 0.34 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.422 0.719 . . . . 0.0 109.326 179.99 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 49' ' ' HIS . . . . . . . . . . . . . 3.1 p80 -71.12 130.43 41.48 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.47 1.106 . . . . 0.0 109.62 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 50' ' ' PHE . . . . . 0.587 ' CD1' ' O ' ' A' ' 48' ' ' LYS . 94.8 m-85 -116.05 134.91 54.45 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.489 1.118 . . . . 0.0 111.006 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 51' ' ' LYS . . . . . 0.516 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 0.1 OUTLIER -92.83 137.2 32.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 0.0 109.285 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -114.33 158.49 21.39 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.439 1.087 . . . . 0.0 111.051 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 53' ' ' THR . . . . . 0.827 HG23 HG12 ' A' ' 60' ' ' VAL . 6.0 m -136.87 141.73 42.79 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 6.1 mt -123.62 116.28 47.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 30.9 m -104.18 69.12 0.92 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 110.448 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 56' ' ' ALA . . . . . 0.765 ' HB3' ' HD2' ' A' ' 59' ' ' LYS . . . -81.61 56.68 3.07 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 57' ' ' GLY . . . . . 0.421 ' O ' ' CB ' ' A' ' 58' ' ' SER . . . 92.9 63.52 1.1 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.539 1.149 . . . . 0.0 110.992 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 58' ' ' SER . . . . . 0.421 ' CB ' ' O ' ' A' ' 57' ' ' GLY . 0.1 OUTLIER 79.18 -61.36 0.34 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.463 0.743 . . . . 0.0 110.074 -179.926 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . 0.765 ' HD2' ' HB3' ' A' ' 56' ' ' ALA . 0.0 OUTLIER -40.39 139.57 0.75 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.3 179.926 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.827 HG12 HG23 ' A' ' 53' ' ' THR . 0.0 OUTLIER -123.65 152.71 29.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.453 1.096 . . . . 0.0 109.251 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 96.2 mt -124.51 132.26 71.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.299 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -103.03 118.74 37.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.435 1.084 . . . . 0.0 110.291 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -155.71 143.7 19.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 109.326 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 64' ' ' GLU . . . . . . . . . . . . . 8.0 pt-20 -115.15 138.39 50.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.152 . . . . 0.0 110.329 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 65' ' ' PHE . . . . . 0.743 ' CE1' HG23 ' A' ' 85' ' ' VAL . 17.9 t80 -129.99 146.93 51.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.972 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 3.0 m -118.58 138.45 52.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 110.385 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 67' ' ' VAL . . . . . 0.705 HG13 HG12 ' A' ' 85' ' ' VAL . 1.7 t -80.82 154.45 4.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.315 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 88.79 -23.12 18.26 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.572 1.17 . . . . 0.0 111.01 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . 0.419 ' HG3' ' N ' ' A' ' 70' ' ' GLU . 5.5 tt0 -124.25 140.92 52.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.464 0.743 . . . . 0.0 110.252 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . 0.419 ' N ' ' HG3' ' A' ' 69' ' ' GLU . 1.6 tt0 -83.17 130.38 35.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 110.243 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 71' ' ' CYS . . . . . 0.491 ' HB2' ' CE2' ' A' ' 65' ' ' PHE . 84.5 m -120.68 172.27 7.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.553 1.158 . . . . 0.0 108.276 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . 0.41 ' HA ' ' O ' ' A' ' 81' ' ' VAL . 9.8 pt-20 -122.55 121.96 37.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 110.354 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -119.12 135.81 54.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 109.286 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 27.9 tt0 -75.94 112.2 12.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 0.0 110.292 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 75' ' ' THR . . . . . 0.4 HG23 ' H ' ' A' ' 75' ' ' THR . 34.2 p -60.15 -168.6 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 0.0 110.413 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 15.2 ptp -89.87 -4.31 57.63 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.501 1.126 . . . . 0.0 111.008 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 98.2 m -98.11 10.8 39.61 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.492 1.12 . . . . 0.0 110.434 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 71.05 25.24 76.09 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.461 1.1 . . . . 0.0 110.986 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -109.88 151.97 26.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.426 0.721 . . . . 0.0 110.327 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 1.2 mtpt -109.16 116.16 31.39 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.454 1.096 . . . . 0.0 109.299 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.41 ' O ' ' HA ' ' A' ' 72' ' ' GLU . 34.6 m -120.81 146.13 26.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 0.0 109.244 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.95 110.9 23.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 109.249 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 1.5 p -105.78 153.4 21.94 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.458 1.099 . . . . 0.0 110.406 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 2.8 p -127.89 146.65 33.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 109.383 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 85' ' ' VAL . . . . . 0.916 HG13 HD21 ' A' ' 93' ' ' LEU . 58.7 t -119.55 118.18 56.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.452 1.095 . . . . 0.0 109.323 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 22.7 tt0 -116.61 146.24 42.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.427 1.079 . . . . 0.0 110.295 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . 0.568 ' C ' HD12 ' A' ' 87' ' ' LEU . 0.4 OUTLIER -120.34 133.58 55.42 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.561 1.163 . . . . 0.0 109.281 -179.989 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -147.71 97.58 2.84 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.497 1.123 . . . . 0.0 110.275 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 128.1 -145.69 16.18 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.515 1.134 . . . . 0.0 110.986 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 33.2 m-20 -109.16 -22.38 12.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 0.785 . . . . 0.0 109.315 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 44.7 m-20 -158.71 68.53 0.46 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 9.4 tttt -147.35 127.63 13.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.148 . . . . 0.0 109.302 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 93' ' ' LEU . . . . . 0.916 HD21 HG13 ' A' ' 85' ' ' VAL . 3.0 tt -119.11 125.95 50.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.122 . . . . 0.0 109.325 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 21.8 t -119.54 116.88 52.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.574 1.171 . . . . 0.0 109.267 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 95' ' ' THR . . . . . 0.613 HG22 HD23 ' A' ' 93' ' ' LEU . 0.5 OUTLIER -134.03 147.42 50.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.431 1.082 . . . . 0.0 110.429 179.971 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 96' ' ' THR . . . . . . . . . . . . . 1.7 m -121.37 157.91 29.44 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 110.425 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 97' ' ' PHE . . . . . 0.478 ' CB ' ' HB ' ' A' ' 100' ' ' ILE . 0.2 OUTLIER -112.18 171.94 7.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.604 1.19 . . . . 0.0 110.982 -179.951 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 98' ' ' LYS . . . . . 0.469 ' C ' ' O ' ' A' ' 97' ' ' PHE . 0.0 OUTLIER -34.8 -44.17 0.21 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.336 179.94 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 99' ' ' ASN . . . . . 0.415 ' N ' ' HD2' ' A' ' 98' ' ' LYS . 3.0 t-20 -159.17 38.76 0.21 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.276 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 100' ' ' ILE . . . . . 0.486 HD13 HD11 ' A' ' 117' ' ' LEU . 28.1 mt -136.33 120.68 25.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 15.4 pttt -85.33 118.59 24.97 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.546 1.154 . . . . 0.0 109.341 179.923 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -121.22 135.68 55.1 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.513 1.133 . . . . 0.0 110.025 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 63.5 t -123.55 120.98 61.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.42 1.075 . . . . 0.0 109.313 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -108.37 139.11 43.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.406 1.066 . . . . 0.0 110.354 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 14.1 tt0 -144.9 160.5 41.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 110.273 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -118.89 121.72 40.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 109.332 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 3.1 m120 -137.79 96.34 3.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.426 1.079 . . . . 0.0 109.315 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 59.75 -115.81 8.07 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.544 1.153 . . . . 0.0 110.996 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 4.4 m-20 -113.55 15.94 18.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.449 0.735 . . . . 0.0 109.316 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 110' ' ' ILE . . . . . 0.777 HG23 HG23 ' A' ' 125' ' ' ILE . 19.6 mm -117.94 129.28 74.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.516 1.135 . . . . 0.0 109.277 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 51.2 mt -113.58 124.97 70.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.14 . . . . 0.0 109.294 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 24.6 m -105.25 120.12 40.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.556 1.16 . . . . 0.0 110.408 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 7.3 m120 -109.44 140.33 43.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.317 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -116.09 128.44 55.68 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.545 1.153 . . . . 0.0 110.408 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 115' ' ' MET . . . . . 0.714 ' O ' HG23 ' A' ' 121' ' ' VAL . 6.2 mtt -146.13 141.58 27.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.414 1.071 . . . . 0.0 111.007 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 5.0 t -125.41 115.97 21.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.595 1.185 . . . . 0.0 110.396 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 117' ' ' LEU . . . . . 0.486 HD11 HD13 ' A' ' 100' ' ' ILE . 0.1 OUTLIER -144.14 136.82 26.99 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.632 1.208 . . . . 0.0 109.285 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 54.17 28.9 43.51 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.585 1.178 . . . . 0.0 111.005 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 119' ' ' ASP . . . . . . . . . . . . . 2.0 t0 72.57 6.38 5.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 0.761 . . . . 0.0 109.239 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 120' ' ' ILE . . . . . 0.506 HG21 ' HB1' ' A' ' 19' ' ' ALA . 12.2 mt -105.28 123.28 59.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.525 1.141 . . . . 0.0 109.345 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 121' ' ' VAL . . . . . 0.714 HG23 ' O ' ' A' ' 115' ' ' MET . 8.6 p -117.93 130.76 72.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.445 1.091 . . . . 0.0 109.324 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 122' ' ' PHE . . . . . 0.487 ' CE1' ' CD1' ' A' ' 20' ' ' PHE . 1.7 p90 -137.11 153.41 50.54 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.141 . . . . 0.0 110.988 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 47.2 mtmt -112.52 152.9 28.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.15 . . . . 0.0 109.309 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -120.61 138.39 53.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.561 1.163 . . . . 0.0 110.269 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 125' ' ' ILE . . . . . 0.777 HG23 HG23 ' A' ' 110' ' ' ILE . 4.1 mt -123.24 137.26 57.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.469 1.105 . . . . 0.0 109.295 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 59.6 p -146.4 133.56 20.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 109.951 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 26.5 ttpt -99.35 162.93 12.75 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 109.369 179.945 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 3.8 ttt180 -76.27 100.62 5.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.301 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 129' ' ' ILE . . . . . . . . . . . . . 44.0 mt . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 0.0 109.274 179.99 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 52.1 m . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.949 -0.389 . . . . 0.0 109.949 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -118.39 -156.09 10.13 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.54 1.15 . . . . 0.0 110.969 179.955 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -122.1 141.19 51.66 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.526 0.78 . . . . 0.0 109.259 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' TYR . . . . . . . . . . . . . 45.7 m-85 -134.9 150.51 50.43 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.145 . . . . 0.0 110.931 -179.958 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 4.5 mt-30 -140.13 133.14 29.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 110.354 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.756 ' C ' HD22 ' A' ' 11' ' ' LEU . 0.0 OUTLIER -48.7 138.43 10.9 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.462 1.101 . . . . 0.0 109.298 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 9.5 mm-40 -113.83 -46.53 3.02 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.533 1.146 . . . . 0.0 110.309 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -147.7 159.82 43.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.976 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.6 pt20 -146.3 143.32 29.07 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.546 1.154 . . . . 0.0 110.274 179.928 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . 0.4 ' O ' ' C ' ' A' ' 16' ' ' ASN . 2.3 tt0 -118.3 118.47 31.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 110.352 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . 0.4 ' C ' ' O ' ' A' ' 15' ' ' GLU . 1.7 m-80 40.43 62.56 1.31 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.288 -179.929 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 28.7 t80 -76.8 -40.04 49.39 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 0.0 110.963 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 8.0 pt-20 -66.36 -21.77 66.25 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 0.0 110.239 -179.901 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -61.24 -34.81 75.75 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.499 1.125 . . . . 0.0 109.287 -179.936 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 6.8 t80 -65.05 -25.68 67.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.433 1.083 . . . . 0.0 111.006 179.929 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . 0.459 ' HB3' ' CB ' ' A' ' 26' ' ' LEU . 5.0 mmt -83.8 -40.83 18.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.439 1.087 . . . . 0.0 111.002 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 4.7 mtmt -71.57 -21.5 61.86 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.525 1.14 . . . . 0.0 109.252 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -65.62 -43.72 88.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 109.314 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.911 HD11 ' CD1' ' A' ' 26' ' ' LEU . 1.3 pt -87.37 -22.43 6.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.557 1.161 . . . . 0.0 109.29 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 98.79 59.12 0.91 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.53 1.144 . . . . 0.0 110.944 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.911 ' CD1' HD11 ' A' ' 24' ' ' ILE . 0.1 OUTLIER -93.62 152.67 41.01 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.502 0.766 . . . . 0.0 109.229 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.96 169.11 23.35 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.499 1.789 . . . . 0.0 111.027 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 1.6 pt-20 -76.76 -23.5 52.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.558 1.162 . . . . 0.0 110.232 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -63.57 -48.11 78.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 110.358 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 13.4 mt -71.96 -37.03 70.0 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.483 1.114 . . . . 0.0 109.214 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 91.1 mt -67.14 -42.0 87.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 0.0 109.345 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -71.19 -26.79 63.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.49 1.119 . . . . 0.0 110.288 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 3.0 mttt -77.07 -54.31 6.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.287 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -49.37 -38.56 27.26 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.504 1.127 . . . . 0.0 111.007 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -60.86 -32.37 71.79 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 0.756 . . . . 0.0 109.329 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 23.4 t0 -84.87 -0.79 55.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.0 109.289 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 25.3 mt -108.39 114.4 46.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . 0.911 ' O ' HG23 ' A' ' 40' ' ' VAL . 0.0 OUTLIER -78.08 111.22 13.75 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.557 1.161 . . . . 0.0 109.374 179.928 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -40.21 102.25 0.02 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.511 1.132 . . . . 0.0 110.983 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' VAL . . . . . 0.911 HG23 ' O ' ' A' ' 38' ' ' LYS . 70.7 t -123.73 129.02 74.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.503 0.766 . . . . 0.0 109.326 179.95 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 7.3 t -159.81 139.16 11.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 109.95 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -113.12 147.9 36.4 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.441 1.088 . . . . 0.0 110.295 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 43' ' ' ILE . . . . . 0.44 HD13 ' HA ' ' A' ' 43' ' ' ILE . 31.2 mm -100.24 124.81 53.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.464 1.102 . . . . 0.0 109.311 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . 0.647 HG21 ' HG2' ' A' ' 51' ' ' LYS . 40.4 t -108.53 120.92 60.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 109.263 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -133.35 111.98 11.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 0.0 110.333 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -162.93 115.79 1.6 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 0.0 109.226 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.405 ' O ' ' HB2' ' A' ' 48' ' ' LYS . . . 83.47 39.55 9.69 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.503 1.127 . . . . 0.0 110.927 179.903 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . 0.405 ' HB2' ' O ' ' A' ' 47' ' ' GLY . 0.6 OUTLIER 73.49 -54.59 0.69 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.491 0.76 . . . . 0.0 109.346 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 49' ' ' HIS . . . . . 0.507 ' CE1' ' HB2' ' A' ' 64' ' ' GLU . 2.4 p80 -70.55 136.31 49.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 0.0 109.608 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 50' ' ' PHE . . . . . 0.553 ' CZ ' ' CD1' ' A' ' 65' ' ' PHE . 52.3 p90 -107.02 152.76 23.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 111.01 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 51' ' ' LYS . . . . . 0.647 ' HG2' HG21 ' A' ' 44' ' ' VAL . 0.0 OUTLIER -113.66 146.32 39.97 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.55 1.156 . . . . 0.0 109.279 -179.964 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . 0.431 ' N ' ' HG3' ' A' ' 51' ' ' LYS . 13.8 t80 -130.49 158.74 39.1 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.441 1.088 . . . . 0.0 110.959 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 53' ' ' THR . . . . . 0.42 ' CG2' HG12 ' A' ' 60' ' ' VAL . 36.8 m -132.1 143.25 49.88 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.114 . . . . 0.0 110.434 179.938 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . 0.55 HG22 ' H ' ' A' ' 56' ' ' ALA . 21.8 mt -107.77 134.02 50.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 109.267 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . 0.608 ' O ' HG22 ' A' ' 55' ' ' THR . 23.1 m -118.69 34.85 5.02 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.489 1.118 . . . . 0.0 110.446 179.917 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 56' ' ' ALA . . . . . 0.55 ' H ' HG22 ' A' ' 54' ' ' ILE . . . -97.67 159.98 14.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.287 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 46.54 28.1 3.32 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.506 1.129 . . . . 0.0 110.98 -179.965 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 10.8 t 52.36 33.56 13.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 0.763 . . . . 0.0 109.923 179.868 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.22 144.47 50.76 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.485 1.116 . . . . 0.0 109.268 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.42 HG12 ' CG2' ' A' ' 53' ' ' THR . 0.0 OUTLIER -114.44 149.52 16.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.554 1.159 . . . . 0.0 109.313 -179.982 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 69.2 mt -138.64 131.97 39.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 109.266 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 2.1 pt20 -104.02 118.32 36.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 110.259 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -156.68 147.04 21.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 109.339 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 64' ' ' GLU . . . . . 0.507 ' HB2' ' CE1' ' A' ' 49' ' ' HIS . 0.8 OUTLIER -111.73 147.13 36.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 110.341 179.985 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 65' ' ' PHE . . . . . 0.689 ' CD2' HD11 ' A' ' 73' ' ' LEU . 21.6 t80 -127.2 138.99 53.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 111.003 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 38.1 m -104.06 143.97 32.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.349 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 67' ' ' VAL . . . . . 0.725 HG13 HG12 ' A' ' 85' ' ' VAL . 3.9 t -96.34 161.18 2.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.274 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 89.33 -33.16 4.41 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.489 1.118 . . . . 0.0 111.035 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 13.4 pt-20 -124.33 160.84 27.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.571 0.807 . . . . 0.0 110.287 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -79.25 136.96 37.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 110.277 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 71' ' ' CYS . . . . . 0.527 ' HB2' ' CE2' ' A' ' 65' ' ' PHE . 28.1 m -124.88 166.71 15.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.391 1.057 . . . . 0.0 108.335 179.956 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 3.5 pt-20 -98.37 123.12 42.31 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.538 1.149 . . . . 0.0 110.326 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 73' ' ' LEU . . . . . 0.689 HD11 ' CD2' ' A' ' 65' ' ' PHE . 26.6 mt -127.73 137.11 52.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.464 1.102 . . . . 0.0 109.344 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -74.22 119.33 18.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 110.343 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 75' ' ' THR . . . . . 0.499 ' O ' ' CB ' ' A' ' 76' ' ' MET . 17.5 m -62.66 -12.49 23.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 110.388 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 76' ' ' MET . . . . . 0.499 ' CB ' ' O ' ' A' ' 75' ' ' THR . 8.7 ttp 80.85 -4.78 1.74 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.55 1.156 . . . . 0.0 111.021 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 1.5 t -98.13 1.8 47.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 110.398 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 113.22 -37.76 3.49 Favored Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.548 1.155 . . . . 0.0 111.016 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 1.8 mm-40 -85.41 161.29 19.5 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.464 0.743 . . . . 0.0 110.313 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 38.7 pttt -119.38 130.02 55.11 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 0.0 109.322 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 31.7 m -120.77 147.87 24.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.575 1.172 . . . . 0.0 109.267 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . 0.4 ' HA ' ' O ' ' A' ' 71' ' ' CYS . 0.2 OUTLIER -100.68 110.85 23.0 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.491 1.12 . . . . 0.0 109.211 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 83' ' ' THR . . . . . 0.919 HG21 ' CE1' ' A' ' 97' ' ' PHE . 0.0 OUTLIER -105.91 155.13 19.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.419 179.96 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 8.5 p -115.0 145.59 20.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.513 1.133 . . . . 0.0 109.247 -179.942 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 85' ' ' VAL . . . . . 0.725 HG12 HG13 ' A' ' 67' ' ' VAL . 76.1 t -113.17 122.35 67.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.556 1.16 . . . . 0.0 109.262 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -113.9 159.37 19.94 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 110.336 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.9 mt -120.46 137.18 54.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.348 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 34.7 tt0 -132.72 146.36 51.8 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.519 1.137 . . . . 0.0 110.329 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 68.05 -117.62 8.74 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.55 1.156 . . . . 0.0 111.009 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -148.71 22.8 1.0 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 0.777 . . . . 0.0 109.247 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 2.6 t-20 173.93 48.27 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.536 1.148 . . . . 0.0 109.312 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 52.3 mttt -144.61 132.71 21.57 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.455 1.097 . . . . 0.0 109.297 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 4.5 mp -115.86 131.31 56.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.263 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 15.9 t -121.18 116.85 50.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.462 1.101 . . . . 0.0 109.303 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -134.11 147.34 50.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 110.399 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 96' ' ' THR . . . . . . . . . . . . . 2.3 m -121.32 160.31 24.24 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.472 1.107 . . . . 0.0 110.356 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 97' ' ' PHE . . . . . 0.919 ' CE1' HG21 ' A' ' 83' ' ' THR . 0.7 OUTLIER -142.72 121.12 12.37 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.526 1.141 . . . . 0.0 110.969 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 98' ' ' LYS . . . . . 0.436 ' HG3' ' N ' ' A' ' 99' ' ' ASN . 7.4 ptpt 43.75 -131.57 0.72 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.483 1.115 . . . . 0.0 109.31 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 99' ' ' ASN . . . . . 0.436 ' N ' ' HG3' ' A' ' 98' ' ' LYS . 0.9 OUTLIER -90.71 18.38 6.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 109.288 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 100' ' ' ILE . . . . . . . . . . . . . 48.5 mt -103.35 135.37 41.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 109.363 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 2.9 tttm -96.25 118.68 33.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.431 1.082 . . . . 0.0 109.285 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -119.63 144.78 46.95 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.545 1.153 . . . . 0.0 110.025 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 98.6 t -146.08 121.12 2.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.56 1.163 . . . . 0.0 109.285 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -109.75 139.11 45.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 0.0 110.404 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -145.7 135.99 23.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.105 . . . . 0.0 110.288 -179.921 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -103.24 122.65 45.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 0.0 109.288 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 6.9 t-20 -139.17 117.07 11.61 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.526 1.141 . . . . 0.0 109.246 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 56.87 -131.88 52.02 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.489 1.118 . . . . 0.0 110.965 179.92 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -103.63 13.67 32.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.551 0.795 . . . . 0.0 109.309 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 110' ' ' ILE . . . . . . . . . . . . . 90.3 mt -113.32 155.31 14.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.454 1.096 . . . . 0.0 109.293 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 49.2 mt -134.97 117.26 21.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.143 . . . . 0.0 109.293 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 7.6 m -101.51 141.0 35.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.133 . . . . 0.0 110.381 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 14.5 t-20 -127.15 129.65 48.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.304 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 1.2 p -101.3 127.54 47.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.559 1.162 . . . . 0.0 110.446 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 4.0 mmt -131.46 125.38 32.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.11 . . . . 0.0 111.028 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -124.65 126.66 46.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.154 . . . . 0.0 110.395 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 117' ' ' LEU . . . . . 0.41 ' O ' ' N ' ' A' ' 119' ' ' ASP . 0.5 OUTLIER -125.3 100.98 6.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 0.0 109.318 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 63.15 -79.03 0.03 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.501 1.125 . . . . 0.0 111.015 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 119' ' ' ASP . . . . . 0.41 ' N ' ' O ' ' A' ' 117' ' ' LEU . 18.0 p-10 -139.04 20.27 2.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 0.764 . . . . 0.0 109.286 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 120' ' ' ILE . . . . . 0.426 ' CG2' ' CZ ' ' A' ' 122' ' ' PHE . 22.4 mt -118.06 119.44 61.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 7.5 p -114.33 127.25 71.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.44 1.088 . . . . 0.0 109.311 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 122' ' ' PHE . . . . . 0.426 ' CZ ' ' CG2' ' A' ' 120' ' ' ILE . 38.8 m-85 -118.12 166.97 11.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.568 1.168 . . . . 0.0 110.992 179.936 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 6.1 tttm -134.74 157.64 46.19 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.468 1.105 . . . . 0.0 109.274 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 3.6 ttt85 -135.55 138.92 43.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.326 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 4.2 mp -131.43 124.86 55.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.435 1.085 . . . . 0.0 109.288 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 40.4 m -152.97 127.01 9.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.11 . . . . 0.0 110.002 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -99.55 168.56 9.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.597 1.186 . . . . 0.0 109.262 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 2.5 ttt85 -68.32 133.55 48.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 110.28 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 129' ' ' ILE . . . . . 0.695 ' O ' HG22 ' A' ' 129' ' ' ILE . 37.8 mt . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.507 1.129 . . . . 0.0 109.323 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.967 -0.383 . . . . 0.0 109.967 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -139.86 -179.28 17.62 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.532 1.145 . . . . 0.0 110.951 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -112.83 132.96 55.05 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.527 0.78 . . . . 0.0 109.381 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' TYR . . . . . 0.576 ' CE2' ' CB ' ' A' ' 126' ' ' SER . 3.1 t80 -112.37 134.61 53.81 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 110.961 -179.924 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . 0.515 ' HG2' HG22 ' A' ' 40' ' ' VAL . 0.2 OUTLIER -133.19 125.02 28.49 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.431 1.082 . . . . 0.0 110.28 179.986 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.722 HD12 ' N ' ' A' ' 12' ' ' GLN . 0.4 OUTLIER -60.42 113.77 2.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.135 . . . . 0.0 109.339 179.973 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.722 ' N ' HD12 ' A' ' 11' ' ' LEU . 4.5 mt-30 -92.18 -59.95 1.97 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 110.291 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -142.81 154.28 44.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.43 1.082 . . . . 0.0 110.035 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 38.2 tt0 -143.39 154.21 43.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.553 1.158 . . . . 0.0 110.272 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.3 pt-20 -126.41 122.47 35.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.463 1.102 . . . . 0.0 110.307 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 10.1 m120 57.03 49.21 14.21 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.477 1.11 . . . . 0.0 109.295 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . 0.454 ' CD1' ' N ' ' A' ' 18' ' ' GLU . 21.6 p90 -69.09 -37.75 78.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 111.032 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.994 ' HG2' HG21 ' A' ' 31' ' ' ILE . 7.1 mt-10 -64.39 -43.27 94.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 0.0 110.312 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . 0.492 ' HB3' ' HE1' ' A' ' 122' ' ' PHE . . . -43.09 -39.39 2.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.338 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 15.6 t80 -64.46 -42.14 96.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.42 1.075 . . . . 0.0 110.993 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . 0.53 ' HG3' HD22 ' A' ' 26' ' ' LEU . 0.0 OUTLIER -75.0 -36.26 61.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.556 1.16 . . . . 0.0 110.967 -179.959 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 16.9 mmtt -69.97 -25.73 63.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.25 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -67.12 -37.18 83.42 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.566 1.166 . . . . 0.0 109.305 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 1.01 ' CD1' HD13 ' A' ' 26' ' ' LEU . 23.8 pt -89.55 -23.22 6.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.487 1.117 . . . . 0.0 109.338 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 96.04 50.54 1.9 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.458 1.099 . . . . 0.0 110.974 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 1.01 HD13 ' CD1' ' A' ' 24' ' ' ILE . 1.3 mp -91.93 149.46 38.94 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.536 0.786 . . . . 0.0 109.27 -179.928 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' PRO . . . . . 0.638 ' O ' HD12 ' A' ' 31' ' ' ILE . 18.4 Cg_endo -74.95 171.14 18.89 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.52 1.8 . . . . 0.0 110.996 -179.946 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 2.6 tt0 -76.52 -40.93 48.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 0.0 110.315 179.938 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -57.36 -39.27 75.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 110.32 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.553 HD12 ' CG ' ' A' ' 27' ' ' PRO . 20.0 mt -71.98 -44.68 63.13 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.536 1.147 . . . . 0.0 109.27 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.994 HG21 ' HG2' ' A' ' 18' ' ' GLU . 21.2 mt -64.23 -45.32 96.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.552 1.158 . . . . 0.0 109.294 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 15.8 tt0 -67.54 -27.01 66.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.145 . . . . 0.0 110.262 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.3 mttp -78.48 -5.14 51.72 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.553 1.158 . . . . 0.0 109.294 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -115.42 -44.56 0.65 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.521 1.138 . . . . 0.0 111.013 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 14.0 pttt -67.01 -21.47 65.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.561 0.8 . . . . 0.0 109.259 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 38.2 t70 -85.96 -11.42 53.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.261 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 19.6 mt -118.77 119.67 61.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.301 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . 0.939 ' O ' HG23 ' A' ' 40' ' ' VAL . 0.9 OUTLIER -63.81 94.96 0.1 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 109.231 -179.955 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -39.54 111.96 0.23 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.534 1.146 . . . . 0.0 111.059 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' VAL . . . . . 0.939 HG23 ' O ' ' A' ' 38' ' ' LYS . 73.6 t -116.81 141.08 36.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.483 0.755 . . . . 0.0 109.341 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 59.8 p -153.79 142.23 20.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 0.0 109.971 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 7.4 mt-10 -108.18 137.86 45.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 110.283 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 43' ' ' ILE . . . . . . . . . . . . . 14.7 mt -98.7 123.34 51.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.432 1.083 . . . . 0.0 109.283 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . 0.494 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 53.7 t -107.88 132.21 56.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.365 179.95 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.492 ' HB2' ' CE1' ' A' ' 50' ' ' PHE . 1.3 pp0? -128.99 150.03 50.57 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.556 1.16 . . . . 0.0 110.31 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 46' ' ' ASN . . . . . 0.438 ' N ' ' O ' ' A' ' 49' ' ' HIS . 12.4 m-20 -162.18 64.38 0.23 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.325 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.416 ' O ' ' CB ' ' A' ' 48' ' ' LYS . . . 52.92 84.6 0.03 OUTLIER Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.543 1.152 . . . . 0.0 110.979 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . 0.416 ' CB ' ' O ' ' A' ' 47' ' ' GLY . 2.4 mttp 81.41 -53.43 0.28 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 0.758 . . . . 0.0 109.299 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 49' ' ' HIS . . . . . 0.524 ' CD2' ' OG1' ' A' ' 66' ' ' THR . 12.0 m170 -72.25 129.15 37.75 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.583 1.177 . . . . 0.0 109.618 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 50' ' ' PHE . . . . . 0.492 ' CE1' ' HB2' ' A' ' 45' ' ' GLN . 3.9 m-85 -131.19 136.51 48.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 0.0 110.961 -179.947 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 51' ' ' LYS . . . . . 0.494 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 4.7 mttt -103.84 153.29 20.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.148 . . . . 0.0 109.245 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -136.17 157.33 47.07 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.496 1.122 . . . . 0.0 110.982 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 53' ' ' THR . . . . . 0.527 HG23 HG12 ' A' ' 60' ' ' VAL . 2.7 m -135.23 143.16 46.2 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 110.431 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . 0.564 HD12 ' HB ' ' A' ' 61' ' ' ILE . 37.3 mt -110.86 120.48 61.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.338 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . 0.411 ' O ' HG22 ' A' ' 55' ' ' THR . 67.1 m -107.89 51.54 0.74 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.556 1.16 . . . . 0.0 110.368 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 56' ' ' ALA . . . . . 0.4 ' O ' ' C ' ' A' ' 57' ' ' GLY . . . -84.36 132.93 34.55 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 57' ' ' GLY . . . . . 0.4 ' C ' ' O ' ' A' ' 56' ' ' ALA . . . 37.71 -103.85 0.03 OUTLIER Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.562 1.164 . . . . 0.0 111.082 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -137.51 74.95 1.5 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.504 0.767 . . . . 0.0 110.022 179.91 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 16.6 pttm -177.02 131.3 0.18 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.461 1.101 . . . . 0.0 109.277 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.527 HG12 HG23 ' A' ' 53' ' ' THR . 0.0 OUTLIER -115.58 152.83 17.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.343 -179.99 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 61' ' ' ILE . . . . . 0.564 ' HB ' HD12 ' A' ' 54' ' ' ILE . 42.7 mt -128.55 139.46 51.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.443 1.089 . . . . 0.0 109.297 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 2.5 pt20 -108.79 119.36 39.32 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.531 1.144 . . . . 0.0 110.281 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -156.4 142.04 17.76 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 109.305 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 64' ' ' GLU . . . . . . . . . . . . . 24.1 pt-20 -120.99 140.58 51.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 110.293 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 8.1 p90 -134.93 148.33 50.02 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 111.043 179.965 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 66' ' ' THR . . . . . 0.524 ' OG1' ' CD2' ' A' ' 49' ' ' HIS . 19.2 m -116.39 154.58 30.03 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 110.438 179.909 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 67' ' ' VAL . . . . . 0.855 HG23 ' HB ' ' A' ' 85' ' ' VAL . 1.1 p -83.57 -161.87 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 109.258 -179.898 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 68' ' ' GLY . . . . . 0.63 ' N ' HG13 ' A' ' 67' ' ' VAL . . . 77.98 -50.38 3.34 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.578 1.174 . . . . 0.0 111.003 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 11.0 pt-20 -125.16 169.29 12.36 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.572 0.807 . . . . 0.0 110.309 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . 0.425 ' HA ' ' O ' ' A' ' 83' ' ' THR . 8.6 pt-20 -81.61 125.85 31.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.23 -179.935 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 71' ' ' CYS . . . . . 0.412 ' O ' ' HA ' ' A' ' 82' ' ' LYS . 57.2 m -106.11 164.17 12.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.089 . . . . 0.0 108.255 -179.944 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . 0.464 ' O ' HD23 ' A' ' 73' ' ' LEU . 0.4 OUTLIER -87.18 144.57 26.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 110.185 -179.931 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 73' ' ' LEU . . . . . 0.877 HD12 HG21 ' A' ' 83' ' ' THR . 19.5 mt -133.07 147.1 52.18 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.605 1.191 . . . . 0.0 109.39 179.927 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 31.9 mt-10 -103.49 111.94 24.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.421 1.076 . . . . 0.0 110.343 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 75' ' ' THR . . . . . 0.441 HG22 ' N ' ' A' ' 76' ' ' MET . 4.0 m -56.93 -90.51 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.516 1.135 . . . . 0.0 110.446 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 76' ' ' MET . . . . . 0.441 ' N ' HG22 ' A' ' 75' ' ' THR . 2.1 mtm 177.98 -34.76 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 0.0 111.002 179.929 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 17.2 p -84.14 8.18 16.45 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.585 1.178 . . . . 0.0 110.409 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 93.17 45.51 3.53 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.493 1.12 . . . . 0.0 111.007 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -129.93 131.17 45.89 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.463 0.743 . . . . 0.0 110.286 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 3.9 pttp -113.14 119.8 39.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.318 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 0.7 OUTLIER -121.89 147.7 25.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.483 1.115 . . . . 0.0 109.248 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . 0.412 ' HA ' ' O ' ' A' ' 71' ' ' CYS . 0.0 OUTLIER -101.21 110.4 22.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 109.26 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 83' ' ' THR . . . . . 0.877 HG21 HD12 ' A' ' 73' ' ' LEU . 0.0 OUTLIER -106.47 154.57 20.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 110.349 -179.993 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 4.2 p -121.36 146.33 26.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.271 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 85' ' ' VAL . . . . . 0.855 ' HB ' HG23 ' A' ' 67' ' ' VAL . 94.6 t -118.66 127.2 75.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 109.263 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 86' ' ' GLN . . . . . 0.434 ' N ' ' O ' ' A' ' 94' ' ' VAL . 2.2 mt-30 -118.63 153.74 33.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.112 . . . . 0.0 110.284 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . 0.59 ' C ' HD12 ' A' ' 87' ' ' LEU . 0.7 OUTLIER -106.66 141.29 38.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.458 1.099 . . . . 0.0 109.292 -179.93 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -144.9 158.07 43.93 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 1.109 . . . . 0.0 110.304 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 58.69 -120.42 22.29 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.432 1.083 . . . . 0.0 110.995 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -121.02 -41.55 2.54 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 0.763 . . . . 0.0 109.286 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 65.3 m-80 -138.08 50.29 1.91 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.116 . . . . 0.0 109.337 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 3.1 mtmt -119.62 145.54 46.35 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.511 1.132 . . . . 0.0 109.264 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 93' ' ' LEU . . . . . 0.489 HD23 ' CG1' ' A' ' 85' ' ' VAL . 1.3 mp -129.84 127.39 40.14 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 109.299 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 94' ' ' VAL . . . . . 0.434 ' O ' ' N ' ' A' ' 86' ' ' GLN . 16.2 t -116.97 116.84 53.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.484 1.115 . . . . 0.0 109.35 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -133.89 147.17 51.1 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 110.363 -179.92 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 96' ' ' THR . . . . . . . . . . . . . 1.7 m -123.67 158.28 31.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.122 . . . . 0.0 110.418 179.935 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 97' ' ' PHE . . . . . 0.488 ' O ' ' C ' ' A' ' 98' ' ' LYS . 0.0 OUTLIER -114.65 172.28 7.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.11 . . . . 0.0 111.059 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 98' ' ' LYS . . . . . 0.488 ' C ' ' O ' ' A' ' 97' ' ' PHE . 0.0 OUTLIER -33.37 -43.6 0.12 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.471 1.107 . . . . 0.0 109.268 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 99' ' ' ASN . . . . . 0.459 ' N ' ' CD ' ' A' ' 98' ' ' LYS . 0.2 OUTLIER -163.19 44.56 0.12 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.112 . . . . 0.0 109.28 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 100' ' ' ILE . . . . . 0.466 ' HB ' ' CB ' ' A' ' 97' ' ' PHE . 59.7 mt -138.18 124.9 26.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 0.0 109.364 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 11.2 tptt -84.75 119.92 25.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 109.25 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 9.0 t -121.05 150.09 41.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.443 1.09 . . . . 0.0 110.057 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 103' ' ' VAL . . . . . 0.416 ' N ' ' OG1' ' A' ' 114' ' ' THR . 24.8 t -141.09 121.18 12.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.135 . . . . 0.0 109.302 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -109.5 139.11 44.89 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.578 1.174 . . . . 0.0 110.414 -179.951 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 16.7 pt-20 -145.79 155.62 43.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.433 1.083 . . . . 0.0 110.31 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 8.8 tp -117.87 118.96 33.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 107' ' ' ASN . . . . . 0.434 ' O ' ' N ' ' A' ' 109' ' ' ASP . 17.0 t30 -133.5 122.36 23.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.137 . . . . 0.0 109.323 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 37.98 -95.78 0.01 OUTLIER Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.495 1.122 . . . . 0.0 110.989 -179.945 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . 0.434 ' N ' ' O ' ' A' ' 107' ' ' ASN . 92.3 m-20 -135.18 17.33 3.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.427 0.722 . . . . 0.0 109.263 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 110' ' ' ILE . . . . . . . . . . . . . 11.8 mm -117.9 126.79 75.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 109.31 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -117.44 120.99 66.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.13 . . . . 0.0 109.327 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 94.0 m -102.19 133.91 46.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 110.462 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 6.2 t-20 -116.44 130.38 56.73 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.556 1.16 . . . . 0.0 109.338 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 114' ' ' THR . . . . . 0.416 ' OG1' ' N ' ' A' ' 103' ' ' VAL . 23.0 p -99.07 125.82 44.66 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.554 1.159 . . . . 0.0 110.441 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -136.03 125.73 25.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 111.086 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 1.9 t -114.53 116.28 28.57 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.476 1.11 . . . . 0.0 110.407 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 117' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -136.01 134.68 38.79 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.485 1.116 . . . . 0.0 109.291 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 50.41 37.08 31.57 Favored Glycine 0 CA--C 1.529 0.912 0 O-C-N 124.484 1.115 . . . . 0.0 111.001 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 119' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER 67.27 22.65 9.57 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 0.738 . . . . 0.0 109.34 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 120' ' ' ILE . . . . . . . . . . . . . 9.1 mt -119.31 119.71 61.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.511 1.132 . . . . 0.0 109.31 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 11.1 p -104.01 128.01 57.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.14 . . . . 0.0 109.333 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 122' ' ' PHE . . . . . 0.492 ' HE1' ' HB3' ' A' ' 19' ' ' ALA . 34.9 m-85 -112.87 159.7 18.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 111.01 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 19.6 ttmt -115.37 140.57 49.01 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 109.308 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 31.3 mtt85 -121.01 135.84 55.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.417 1.073 . . . . 0.0 110.262 -179.944 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 3.4 mt -131.01 122.87 52.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.295 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 126' ' ' SER . . . . . 0.576 ' CB ' ' CE2' ' A' ' 9' ' ' TYR . 28.2 t -143.55 140.57 30.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 109.983 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 3.5 ttpt -101.8 156.45 17.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.281 179.941 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 14.2 ttp85 -65.37 105.98 1.27 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.091 . . . . 0.0 110.327 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 129' ' ' ILE . . . . . . . . . . . . . 56.9 mt . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 0.0 109.267 -179.976 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 4.7 t . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.925 -0.398 . . . . 0.0 109.925 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -134.44 -173.37 13.11 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.474 1.109 . . . . 0.0 111.02 179.941 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -114.97 133.7 55.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 0.781 . . . . 0.0 109.301 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' TYR . . . . . 0.728 ' CZ ' HD12 ' A' ' 111' ' ' ILE . 47.3 m-85 -121.5 146.13 47.24 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 111.077 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -121.61 139.43 53.54 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.576 1.172 . . . . 0.0 110.326 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.772 HD22 ' O ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -59.4 129.92 44.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.308 179.964 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 6.3 mm100 -100.83 -52.75 3.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 110.359 179.928 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -147.62 163.87 35.26 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.432 1.083 . . . . 0.0 110.036 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -139.85 149.49 43.51 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.45 1.094 . . . . 0.0 110.319 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 9.9 tt0 -137.92 125.21 21.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 110.31 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 39.7 m-80 49.26 48.01 21.53 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.535 1.147 . . . . 0.0 109.366 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 74.2 t80 -75.45 -37.87 60.05 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.541 1.151 . . . . 0.0 110.96 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 7.6 mt-10 -66.94 -22.2 65.95 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.141 . . . . 0.0 110.229 -179.936 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -63.59 -42.2 98.3 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.511 1.132 . . . . 0.0 109.248 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' PHE . . . . . 0.569 ' CE1' ' HB2' ' A' ' 117' ' ' LEU . 14.2 t80 -64.79 -27.62 69.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 111.029 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . 0.442 ' HB3' HD11 ' A' ' 31' ' ' ILE . 0.0 OUTLIER -81.58 -35.96 29.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 111.004 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.21 -27.65 65.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.314 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.25 -36.81 83.96 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.468 1.105 . . . . 0.0 109.327 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 44.7 pt -86.48 -23.48 6.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.337 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 99.71 46.23 1.98 Allowed Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.514 1.133 . . . . 0.0 110.95 179.933 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.747 HD13 ' HD2' ' A' ' 27' ' ' PRO . 0.3 OUTLIER -91.48 137.58 25.83 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.519 0.776 . . . . 0.0 109.324 179.981 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' PRO . . . . . 0.747 ' HD2' HD13 ' A' ' 26' ' ' LEU . 18.2 Cg_endo -74.95 172.07 17.07 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.569 1.826 . . . . 0.0 110.985 179.928 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -75.73 -30.99 59.43 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.517 1.135 . . . . 0.0 110.289 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -61.88 -47.07 86.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.45 1.094 . . . . 0.0 110.316 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 18.7 mt -71.82 -36.43 70.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.576 1.172 . . . . 0.0 109.319 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.485 HD12 ' O ' ' A' ' 27' ' ' PRO . 32.0 mt -67.5 -44.49 86.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.46 1.1 . . . . 0.0 109.341 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 4.1 tt0 -70.36 -27.0 63.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 1.101 . . . . 0.0 110.356 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -78.01 -44.12 27.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.34 179.928 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -69.83 -36.48 74.41 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.535 1.147 . . . . 0.0 110.985 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 1.5 tttt -64.0 -22.73 67.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 0.785 . . . . 0.0 109.273 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 7.7 t70 -83.55 -8.78 59.27 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.477 1.111 . . . . 0.0 109.331 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' ILE . . . . . 0.443 ' O ' ' N ' ' A' ' 39' ' ' GLY . 54.6 mt -107.51 108.28 24.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 0.0 109.305 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 13.7 mttp -54.55 90.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.422 1.076 . . . . 0.0 109.326 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' GLY . . . . . 0.443 ' N ' ' O ' ' A' ' 37' ' ' ILE . . . -54.31 108.28 0.85 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.523 1.139 . . . . 0.0 110.963 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' VAL . . . . . 0.43 HG23 ' O ' ' A' ' 9' ' ' TYR . 9.8 p -103.66 141.74 18.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.394 0.702 . . . . 0.0 109.3 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 84.5 p -116.02 112.08 21.27 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.512 1.132 . . . . 0.0 110.036 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -93.03 127.24 38.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.436 1.085 . . . . 0.0 110.263 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 43' ' ' ILE . . . . . 0.612 HG23 ' HE2' ' A' ' 50' ' ' PHE . 20.9 mt -108.95 121.19 61.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.444 1.09 . . . . 0.0 109.306 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . 0.491 ' O ' ' CD2' ' A' ' 50' ' ' PHE . 42.9 t -109.63 123.7 65.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.501 1.126 . . . . 0.0 109.252 -179.934 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -134.41 127.25 31.18 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.126 . . . . 0.0 110.299 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 7.9 t-20 -143.17 78.98 1.63 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.476 1.11 . . . . 0.0 109.277 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 82.64 -102.08 2.31 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.516 1.135 . . . . 0.0 110.967 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 15.4 mmtp -110.25 -13.46 14.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 0.774 . . . . 0.0 109.345 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 49' ' ' HIS . . . . . . . . . . . . . 12.3 m170 -97.02 130.99 44.26 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.601 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 50' ' ' PHE . . . . . 0.612 ' HE2' HG23 ' A' ' 43' ' ' ILE . 0.8 OUTLIER -127.22 132.55 50.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.155 . . . . 0.0 111.003 180.0 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 51' ' ' LYS . . . . . 0.488 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 1.3 mtmm -105.05 154.14 20.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 38.0 t80 -133.35 157.72 44.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 110.982 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 53' ' ' THR . . . . . 0.627 HG23 HG12 ' A' ' 60' ' ' VAL . 13.7 m -128.52 143.11 50.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 110.404 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 8.6 mt -115.76 130.86 69.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.446 1.091 . . . . 0.0 109.278 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 41.6 m -123.46 73.06 1.16 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.435 1.084 . . . . 0.0 110.395 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -117.05 89.41 3.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 109.323 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 103.01 40.41 2.47 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.446 1.091 . . . . 0.0 110.946 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 4.6 t 52.26 35.33 16.68 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.497 0.763 . . . . 0.0 109.961 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 9.7 pttt -122.78 169.62 10.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.578 1.174 . . . . 0.0 109.266 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.627 HG12 HG23 ' A' ' 53' ' ' THR . 0.1 OUTLIER -132.93 153.94 38.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.47 1.106 . . . . 0.0 109.34 -179.944 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 21.1 mt -137.5 137.17 46.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 109.306 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 1.1 pp0? -100.56 120.72 40.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 110.294 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 8.3 m-20 -156.46 142.23 17.85 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 64' ' ' GLU . . . . . . . . . . . . . 6.5 pt-20 -115.31 151.29 34.84 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.51 1.131 . . . . 0.0 110.277 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 1.6 t80 -137.96 140.9 40.47 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.456 1.098 . . . . 0.0 111.022 179.945 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 72.2 m -116.87 153.95 31.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 67' ' ' VAL . . . . . 0.795 HG13 HG13 ' A' ' 85' ' ' VAL . 0.4 OUTLIER -94.55 148.42 4.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.094 . . . . 0.0 109.289 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 85.25 -15.24 45.98 Favored Glycine 0 CA--C 1.528 0.891 0 O-C-N 124.514 1.134 . . . . 0.0 111.016 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 19.1 mm-40 -124.66 150.54 45.97 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 0.726 . . . . 0.0 110.333 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -86.24 136.91 32.99 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 110.324 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 71' ' ' CYS . . . . . . . . . . . . . 7.7 m -125.94 149.31 48.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 108.271 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . 0.405 ' HA ' ' O ' ' A' ' 81' ' ' VAL . 5.4 tt0 -110.37 118.55 36.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 110.264 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -124.83 142.88 51.13 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.611 1.194 . . . . 0.0 109.327 179.955 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 74' ' ' GLU . . . . . 0.4 ' HA ' ' O ' ' A' ' 79' ' ' GLU . 1.6 mp0 -74.19 112.17 10.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.255 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 75' ' ' THR . . . . . . . . . . . . . 88.8 m -41.96 -65.74 0.42 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.145 . . . . 0.0 110.358 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 3.7 tpp 176.69 -34.48 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 0.0 111.007 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 58.3 m -86.72 8.65 21.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.122 . . . . 0.0 110.455 179.92 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 104.86 -29.21 12.16 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.489 1.118 . . . . 0.0 110.955 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 79' ' ' GLU . . . . . 0.4 ' O ' ' HA ' ' A' ' 74' ' ' GLU . 3.2 mt-10 -49.21 133.04 19.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.554 0.797 . . . . 0.0 110.302 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.48 112.8 22.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.426 1.079 . . . . 0.0 109.353 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.405 ' O ' ' HA ' ' A' ' 72' ' ' GLU . 4.3 m -120.66 150.39 23.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.547 1.155 . . . . 0.0 109.337 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.67 110.92 23.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.448 1.093 . . . . 0.0 109.245 -179.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 83' ' ' THR . . . . . 0.754 HG22 ' HA ' ' A' ' 97' ' ' PHE . 1.5 p -105.76 152.25 23.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 0.0 110.412 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -121.03 133.46 67.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.578 1.174 . . . . 0.0 109.314 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 85' ' ' VAL . . . . . 0.795 HG13 HG13 ' A' ' 67' ' ' VAL . 0.3 OUTLIER -104.87 125.5 59.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 109.301 -179.978 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -119.06 160.22 22.45 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.466 1.104 . . . . 0.0 110.326 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . 0.646 ' C ' HD12 ' A' ' 87' ' ' LEU . 1.4 pp -114.34 142.6 46.12 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.554 1.159 . . . . 0.0 109.222 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -144.16 160.5 40.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 110.317 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 64.44 -135.41 39.13 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.477 1.11 . . . . 0.0 111.014 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -110.42 -18.17 13.3 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.522 0.777 . . . . 0.0 109.223 -179.945 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 13.7 p30 -167.54 66.27 0.08 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.461 1.101 . . . . 0.0 109.334 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 7.2 mttt -138.35 137.46 37.36 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 109.314 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 93' ' ' LEU . . . . . 0.483 HD13 ' HA ' ' A' ' 93' ' ' LEU . 3.2 mm? -112.92 128.75 56.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.321 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 23.4 t -119.87 116.97 52.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 109.319 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 95' ' ' THR . . . . . 0.508 ' HB ' HG23 ' A' ' 85' ' ' VAL . 0.5 OUTLIER -134.05 147.34 50.91 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 110.438 179.962 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 96' ' ' THR . . . . . 0.549 ' O ' HG22 ' A' ' 83' ' ' THR . 2.6 m -120.12 161.15 21.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.415 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 97' ' ' PHE . . . . . 0.754 ' HA ' HG22 ' A' ' 83' ' ' THR . 11.4 m-85 -134.65 164.45 27.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.524 1.14 . . . . 0.0 111.023 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 98' ' ' LYS . . . . . 0.475 ' C ' ' CD ' ' A' ' 98' ' ' LYS . 0.1 OUTLIER -46.52 115.45 1.03 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 99' ' ' ASN . . . . . 0.441 ' N ' ' HD3' ' A' ' 98' ' ' LYS . 24.8 t30 45.31 24.45 0.16 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.5 1.125 . . . . 0.0 109.271 179.905 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 100' ' ' ILE . . . . . 0.456 ' HB ' ' CB ' ' A' ' 97' ' ' PHE . 32.4 mt -130.69 135.17 60.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 109.275 -179.929 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 1.1 ttpm? -104.38 119.95 40.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 109.336 179.926 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 102' ' ' SER . . . . . 0.5 ' CB ' ' O ' ' A' ' 95' ' ' THR . 0.4 OUTLIER -112.08 149.31 32.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 110.061 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 2.6 t -145.49 120.92 3.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 109.266 -179.925 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -116.21 139.48 50.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 110.454 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 3.1 mp0 -136.77 128.84 29.51 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.512 1.133 . . . . 0.0 110.326 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -102.43 119.41 38.77 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 107' ' ' ASN . . . . . 0.504 ' CB ' ' O ' ' A' ' 110' ' ' ILE . 0.8 OUTLIER -134.27 118.65 17.79 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.528 1.143 . . . . 0.0 109.243 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 108' ' ' GLY . . . . . 0.495 ' O ' ' CB ' ' A' ' 109' ' ' ASP . . . -65.97 71.4 0.13 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.525 1.14 . . . . 0.0 110.966 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . 0.495 ' CB ' ' O ' ' A' ' 108' ' ' GLY . 0.7 OUTLIER 156.19 -39.45 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.52 0.776 . . . . 0.0 109.271 -179.996 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 110' ' ' ILE . . . . . 0.504 ' O ' ' CB ' ' A' ' 107' ' ' ASN . 7.3 mm -131.66 143.31 40.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.57 1.169 . . . . 0.0 109.304 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 111' ' ' ILE . . . . . 0.728 HD12 ' CZ ' ' A' ' 9' ' ' TYR . 2.2 tt -137.1 116.17 15.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.491 1.119 . . . . 0.0 109.359 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 6.8 t -120.77 138.24 54.11 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.456 1.098 . . . . 0.0 110.407 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 22.5 t-20 -129.3 131.25 46.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 109.376 179.908 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 4.1 p -99.21 138.81 35.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.523 1.139 . . . . 0.0 110.378 -179.935 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 115' ' ' MET . . . . . 0.486 ' SD ' ' CZ ' ' A' ' 20' ' ' PHE . 0.0 OUTLIER -140.18 123.92 17.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.418 1.074 . . . . 0.0 111.02 179.962 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 11.1 t -126.93 126.23 42.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.471 1.107 . . . . 0.0 110.422 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 117' ' ' LEU . . . . . 0.569 ' HB2' ' CE1' ' A' ' 20' ' ' PHE . 3.3 tt -144.59 122.32 11.88 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.515 1.135 . . . . 0.0 109.246 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 118' ' ' GLY . . . . . 0.466 ' O ' ' CB ' ' A' ' 119' ' ' ASP . . . 86.98 -41.83 3.12 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.52 1.138 . . . . 0.0 111.069 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 119' ' ' ASP . . . . . 0.466 ' CB ' ' O ' ' A' ' 118' ' ' GLY . 0.0 OUTLIER 158.96 -27.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.577 0.81 . . . . 0.0 109.274 179.952 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 120' ' ' ILE . . . . . . . . . . . . . 4.8 mt -85.24 120.82 36.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.323 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 10.6 p -107.23 129.8 60.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.411 1.069 . . . . 0.0 109.257 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 122' ' ' PHE . . . . . 0.506 ' C ' ' CD1' ' A' ' 122' ' ' PHE . 2.0 p90 -120.78 150.0 41.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.456 1.097 . . . . 0.0 111.052 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -111.31 153.82 25.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 0.0 109.218 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 3.0 ttt180 -131.16 124.79 31.43 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.46 1.1 . . . . 0.0 110.265 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 16.0 mt -99.31 140.47 18.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.454 1.096 . . . . 0.0 109.354 179.925 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -150.38 157.9 43.56 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 110.024 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -135.46 157.47 46.82 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.552 1.158 . . . . 0.0 109.298 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 4.0 tmm_? -73.19 131.97 42.65 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.489 1.118 . . . . 0.0 110.379 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 129' ' ' ILE . . . . . . . . . . . . . 1.9 pp . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.522 1.139 . . . . 0.0 109.278 -179.943 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 80.8 p . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 110.018 -0.364 . . . . 0.0 110.018 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -135.65 141.74 12.96 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.527 1.142 . . . . 0.0 111.007 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 8.7 ttmt -88.23 153.31 21.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 0.781 . . . . 0.0 109.283 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' TYR . . . . . 0.476 ' CE2' HG22 ' A' ' 111' ' ' ILE . 75.9 m-85 -139.6 145.15 38.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 110.995 -179.953 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 3.1 mt-30 -132.84 140.83 48.13 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.522 1.139 . . . . 0.0 110.366 179.923 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -42.7 117.17 0.98 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 109.265 -179.937 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 -111.81 -59.53 1.97 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 110.287 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -143.77 154.86 43.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.518 1.136 . . . . 0.0 110.03 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 79.3 mt-30 -147.4 152.16 37.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.537 1.148 . . . . 0.0 110.299 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . 0.594 ' O ' ' CD2' ' A' ' 122' ' ' PHE . 2.0 mt-10 -141.51 142.39 33.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.432 1.083 . . . . 0.0 110.277 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 22.9 m-80 51.0 45.65 27.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.567 1.167 . . . . 0.0 109.294 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 5.4 t80 -69.8 -46.76 65.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 110.955 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 8.6 tt0 -75.14 -24.58 58.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.417 1.073 . . . . 0.0 110.252 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -71.63 -45.9 60.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.154 . . . . 0.0 109.274 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 9.3 t80 -64.57 -25.66 68.07 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.555 1.16 . . . . 0.0 110.986 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 11.3 mmt -84.01 -34.85 24.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.56 1.163 . . . . 0.0 110.982 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 7.7 tptt -69.46 -29.05 66.64 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.544 1.152 . . . . 0.0 109.303 179.942 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -64.14 -37.62 88.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.339 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 40.7 pt -83.3 -25.24 7.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.128 . . . . 0.0 109.32 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 103.42 40.65 2.35 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.485 1.116 . . . . 0.0 110.989 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.779 HD13 ' HD2' ' A' ' 27' ' ' PRO . 0.4 OUTLIER -93.91 138.48 22.7 Favored Pre-proline 0 C--N 1.324 -0.518 0 O-C-N 124.501 0.765 . . . . 0.0 109.341 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' PRO . . . . . 0.779 ' HD2' HD13 ' A' ' 26' ' ' LEU . 18.0 Cg_endo -75.01 168.21 25.34 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.454 1.765 . . . . 0.0 110.954 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 9.3 tt0 -75.64 -28.59 58.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.436 1.085 . . . . 0.0 110.275 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -61.34 -47.69 84.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.123 . . . . 0.0 110.27 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 21.1 mt -71.68 -35.88 70.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.335 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 70.1 mt -67.75 -44.7 85.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 109.29 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 5.1 tt0 -68.99 -27.24 65.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 110.254 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 17.5 mttt -73.96 -51.99 14.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.142 . . . . 0.0 109.295 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -66.11 -39.63 94.72 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.491 1.119 . . . . 0.0 110.969 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 12.7 tttt -59.41 -19.7 49.25 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.58 0.811 . . . . 0.0 109.299 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 35.4 t70 -88.73 -9.02 53.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.498 1.124 . . . . 0.0 109.292 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 29.0 mt -111.05 110.1 30.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.448 1.093 . . . . 0.0 109.266 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.95 106.13 0.24 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -63.56 122.31 26.25 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.573 1.171 . . . . 0.0 111.031 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' VAL . . . . . . . . . . . . . 37.5 t -120.26 130.86 73.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.505 0.767 . . . . 0.0 109.274 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 26.9 t -115.96 144.26 44.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 109.99 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -116.83 144.04 44.97 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.537 1.148 . . . . 0.0 110.365 179.898 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 43' ' ' ILE . . . . . 0.45 HD12 ' CE1' ' A' ' 9' ' ' TYR . 32.5 mt -121.59 122.43 67.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.442 1.089 . . . . 0.0 109.303 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . 0.499 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 41.9 t -105.3 134.34 47.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 109.316 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -134.78 132.85 39.21 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.113 . . . . 0.0 110.354 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 46' ' ' ASN . . . . . 0.592 ' O ' ' CD2' ' A' ' 49' ' ' HIS . 7.9 m120 -154.49 83.54 1.11 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 109.29 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 77.16 -113.53 3.79 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.56 1.163 . . . . 0.0 110.987 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 18.1 mttm -101.08 -21.05 15.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.426 0.721 . . . . 0.0 109.313 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 49' ' ' HIS . . . . . 0.592 ' CD2' ' O ' ' A' ' 46' ' ' ASN . 9.2 p80 -95.97 130.99 42.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 0.0 109.546 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 50' ' ' PHE . . . . . 0.554 ' CZ ' ' HB3' ' A' ' 65' ' ' PHE . 45.7 p90 -124.2 148.54 47.2 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.473 1.108 . . . . 0.0 111.026 179.927 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 51' ' ' LYS . . . . . 0.499 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 1.6 mtmm -110.81 153.84 24.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 109.245 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 22.3 p90 -137.18 158.07 45.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.566 1.166 . . . . 0.0 110.982 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 27.3 m -135.36 143.25 45.98 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.51 1.131 . . . . 0.0 110.425 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 3.6 mp -107.68 115.35 48.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.447 1.092 . . . . 0.0 109.306 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 55.0 m -107.09 66.5 0.68 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.489 1.118 . . . . 0.0 110.447 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -108.09 136.85 47.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 109.371 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 43.09 -98.72 0.01 OUTLIER Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.518 1.136 . . . . 0.0 111.02 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 78.3 p -148.28 53.5 1.01 Allowed 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.471 0.747 . . . . 0.0 110.044 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . 0.435 ' CG ' ' O ' ' A' ' 59' ' ' LYS . 0.0 OUTLIER -148.22 109.57 4.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 109.298 -179.937 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -109.4 147.42 13.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 109.332 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 7.8 mt -135.51 132.11 51.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.473 1.108 . . . . 0.0 109.344 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -109.59 118.47 36.68 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 110.259 -179.927 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 1.2 m-80 -156.56 149.8 24.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.488 1.118 . . . . 0.0 109.346 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 64' ' ' GLU . . . . . 0.47 ' CB ' ' HG3' ' A' ' 51' ' ' LYS . 0.6 OUTLIER -104.65 151.34 23.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 110.261 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 65' ' ' PHE . . . . . 0.896 ' CE1' HG23 ' A' ' 85' ' ' VAL . 4.2 t80 -132.65 148.49 52.35 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 110.958 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 83.4 m -118.8 154.09 33.41 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 110.469 179.925 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 67' ' ' VAL . . . . . . . . . . . . . 2.2 t -74.7 158.35 5.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.545 1.153 . . . . 0.0 109.291 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 49.54 22.01 3.6 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.474 1.109 . . . . 0.0 110.99 -179.94 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -123.9 163.08 22.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 0.763 . . . . 0.0 110.29 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . 0.467 ' HB2' HG22 ' A' ' 84' ' ' VAL . 2.9 tt0 -117.75 114.2 22.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 110.29 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 71' ' ' CYS . . . . . 0.566 ' HB2' ' CE2' ' A' ' 65' ' ' PHE . 72.8 m -114.2 160.59 18.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.095 . . . . 0.0 108.271 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 3.2 pt-20 -120.26 135.73 54.9 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.44 1.087 . . . . 0.0 110.283 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -136.9 137.28 39.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.269 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 7.5 pt-20 -74.02 112.6 10.32 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 110.282 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 75' ' ' THR . . . . . . . . . . . . . 16.9 m -60.43 167.73 2.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.154 . . . . 0.0 110.374 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.23 -17.52 7.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 111.04 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 8.3 m -91.63 4.78 51.88 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.436 1.085 . . . . 0.0 110.419 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 90.49 -43.63 2.9 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.549 1.156 . . . . 0.0 111.064 -179.944 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 14.0 pt-20 -42.96 149.52 0.2 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.454 0.737 . . . . 0.0 110.292 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -108.96 124.14 50.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.575 1.172 . . . . 0.0 109.259 -179.909 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 18.9 m -121.07 152.05 24.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.145 . . . . 0.0 109.299 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 1.7 mmtm -99.26 112.7 24.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 83' ' ' THR . . . . . 0.695 HG22 ' O ' ' A' ' 96' ' ' THR . 2.3 p -101.14 150.77 22.6 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.43 1.081 . . . . 0.0 110.392 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 84' ' ' VAL . . . . . 0.467 HG22 ' HB2' ' A' ' 70' ' ' GLU . 34.6 t -130.06 151.49 35.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 109.217 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 85' ' ' VAL . . . . . 0.896 HG23 ' CE1' ' A' ' 65' ' ' PHE . 88.9 t -115.24 117.99 57.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.53 1.144 . . . . 0.0 109.315 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -112.71 158.86 19.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 0.0 110.245 -179.939 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 25.6 mt -114.49 120.96 42.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 109.283 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 3.3 tt0 -142.53 105.04 4.48 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.477 1.111 . . . . 0.0 110.35 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 125.64 -91.36 0.4 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.457 1.098 . . . . 0.0 111.074 -179.932 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -169.8 -67.3 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.489 0.758 . . . . 0.0 109.305 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 6.1 t30 -108.76 36.82 2.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.292 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -135.73 150.9 49.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.603 1.189 . . . . 0.0 109.34 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -129.46 143.84 51.0 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.546 1.154 . . . . 0.0 109.268 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 17.1 t -116.25 116.6 52.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.454 1.096 . . . . 0.0 109.351 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 95' ' ' THR . . . . . 0.405 ' HA ' ' O ' ' A' ' 84' ' ' VAL . 0.5 OUTLIER -134.37 147.36 50.5 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 110.402 179.989 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 96' ' ' THR . . . . . 0.695 ' O ' HG22 ' A' ' 83' ' ' THR . 0.2 OUTLIER -112.25 145.82 39.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 110.436 179.969 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 97' ' ' PHE . . . . . 0.549 ' HA ' HG22 ' A' ' 83' ' ' THR . 4.3 p90 -144.12 138.32 28.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.578 1.174 . . . . 0.0 110.998 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 98' ' ' LYS . . . . . . . . . . . . . 2.5 tmtt? 54.36 27.27 7.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.266 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 15.1 t30 71.64 12.25 6.4 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.62 1.2 . . . . 0.0 109.286 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 100' ' ' ILE . . . . . 0.739 HD11 HD13 ' A' ' 117' ' ' LEU . 86.0 mt -99.98 133.32 43.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.556 1.16 . . . . 0.0 109.362 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.31 122.53 29.03 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.507 1.129 . . . . 0.0 109.268 -179.96 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 12.0 t -121.22 146.31 46.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.961 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 70.6 t -114.26 121.11 65.73 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.411 0 O-C-N 124.384 1.052 . . . . 0.0 109.265 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -113.57 139.16 49.23 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 110.438 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 105' ' ' GLU . . . . . 0.447 ' CG ' ' HB ' ' A' ' 112' ' ' THR . 4.9 pt-20 -145.81 150.15 35.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 110.379 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 18.3 mt -105.15 118.94 37.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 2.1 t30 -140.27 110.64 6.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 0.0 109.248 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 43.12 -122.45 3.57 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.491 1.119 . . . . 0.0 110.997 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 69.7 m-20 -104.49 17.45 24.11 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.453 0.737 . . . . 0.0 109.293 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 110' ' ' ILE . . . . . . . . . . . . . 29.2 mt -118.95 148.45 21.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.568 1.168 . . . . 0.0 109.366 179.936 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 111' ' ' ILE . . . . . 0.476 HG22 ' CE2' ' A' ' 9' ' ' TYR . 1.2 tt -130.77 124.91 57.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.148 . . . . 0.0 109.306 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 112' ' ' THR . . . . . 0.447 ' HB ' ' CG ' ' A' ' 105' ' ' GLU . 22.9 m -101.66 115.79 31.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 110.418 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 12.6 t-20 -120.97 129.88 53.61 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -108.3 153.58 23.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.442 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -146.3 150.67 36.19 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.474 1.109 . . . . 0.0 111.027 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 1.2 t -142.22 115.15 8.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.587 1.179 . . . . 0.0 110.372 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 117' ' ' LEU . . . . . 0.739 HD13 HD11 ' A' ' 100' ' ' ILE . 33.1 tp -144.57 138.91 27.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.101 . . . . 0.0 109.316 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 52.46 34.28 41.82 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.463 1.102 . . . . 0.0 110.987 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 119' ' ' ASP . . . . . . . . . . . . . 34.9 t0 68.99 10.27 7.84 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.447 0.733 . . . . 0.0 109.274 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 120' ' ' ILE . . . . . . . . . . . . . 9.3 mt -107.06 119.47 56.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.564 1.165 . . . . 0.0 109.358 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 6.5 p -99.13 131.98 45.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 109.305 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 122' ' ' PHE . . . . . 0.594 ' CD2' ' O ' ' A' ' 15' ' ' GLU . 1.9 t80 -117.89 151.72 36.83 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.445 1.091 . . . . 0.0 110.994 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 1.1 tttp -132.65 155.29 49.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 109.271 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . 0.569 ' HB3' ' CE1' ' A' ' 122' ' ' PHE . 8.5 ptm180 -156.45 148.9 23.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.123 . . . . 0.0 110.319 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 13.7 mm -133.5 140.29 47.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.456 1.098 . . . . 0.0 109.277 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 37.5 p -132.7 168.69 17.86 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.484 1.115 . . . . 0.0 109.964 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -152.75 153.82 33.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.277 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 24.9 ttm180 -68.54 122.56 18.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 110.332 179.902 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 129' ' ' ILE . . . . . . . . . . . . . 78.3 mt . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.335 -179.986 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 5.3 t . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.988 -0.375 . . . . 0.0 109.988 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -131.8 153.48 20.5 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.459 1.099 . . . . 0.0 110.98 -179.937 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -102.34 136.03 42.89 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 0.776 . . . . 0.0 109.297 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' TYR . . . . . 0.58 ' O ' HG13 ' A' ' 40' ' ' VAL . 81.8 m-85 -138.05 144.67 41.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 110.97 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . 0.518 ' HA ' HG22 ' A' ' 40' ' ' VAL . 2.7 tt0 -112.14 129.74 56.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 0.0 110.29 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.686 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.8 OUTLIER -55.83 148.91 15.75 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.491 1.119 . . . . 0.0 109.308 179.942 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 12.8 mm-40 -145.87 -59.65 0.32 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.295 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 16.7 m -95.26 126.34 40.51 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 110.015 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 13.9 pm0 -142.16 150.26 40.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 110.275 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 8.3 mm-40 -127.34 116.71 20.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 0.0 110.339 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.9 m-80 45.28 66.9 0.81 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 109.25 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . 0.484 ' HA ' ' CE2' ' A' ' 122' ' ' PHE . 40.2 p90 -77.73 -37.83 48.47 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 111.021 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.443 ' N ' ' CD1' ' A' ' 17' ' ' PHE . 3.4 pt-20 -68.23 -23.08 64.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.451 1.095 . . . . 0.0 110.275 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . 0.589 ' HB1' HG21 ' A' ' 120' ' ' ILE . . . -53.26 -40.0 64.29 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.495 1.122 . . . . 0.0 109.263 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 12.1 t80 -64.99 -33.63 76.52 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.537 1.148 . . . . 0.0 111.008 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . 0.923 ' HG2' HD22 ' A' ' 26' ' ' LEU . 2.6 mtt -76.26 -41.18 49.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 111.015 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 7.0 mttm -65.33 -28.43 69.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 109.281 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -60.25 -47.52 85.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.86 HD11 HD12 ' A' ' 26' ' ' LEU . 0.7 OUTLIER -82.69 -24.64 8.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.448 1.092 . . . . 0.0 109.327 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 96.76 59.6 1.0 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.493 1.12 . . . . 0.0 110.994 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.923 HD22 ' HG2' ' A' ' 21' ' ' MET . 0.1 OUTLIER -91.3 150.41 41.38 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.544 0.79 . . . . 0.0 109.306 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' PRO . . . . . 0.495 ' O ' HD12 ' A' ' 31' ' ' ILE . 18.3 Cg_endo -74.99 168.83 23.97 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.508 1.794 . . . . 0.0 111.022 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -74.84 -33.68 62.18 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 110.254 -179.951 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -60.67 -48.34 82.24 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.13 . . . . 0.0 110.302 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 49.3 mt -71.67 -36.43 70.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 109.351 179.905 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.495 HD12 ' O ' ' A' ' 27' ' ' PRO . 47.5 mt -66.19 -43.72 91.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 109.333 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 6.7 tt0 -69.3 -26.65 64.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 0.0 110.304 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . 0.44 ' O ' ' N ' ' A' ' 36' ' ' ASP . 1.4 tttt -71.51 -52.19 19.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.118 . . . . 0.0 109.353 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -43.59 -60.73 3.16 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.515 1.134 . . . . 0.0 110.973 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 5.4 ptmt -55.88 -25.25 41.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 0.781 . . . . 0.0 109.314 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' ASP . . . . . 0.44 ' N ' ' O ' ' A' ' 33' ' ' LYS . 1.4 t0 -75.92 -9.95 59.02 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.503 1.127 . . . . 0.0 109.202 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 21.1 mt -118.91 123.04 70.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.433 1.083 . . . . 0.0 109.312 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . 0.55 ' O ' HG23 ' A' ' 40' ' ' VAL . 4.2 mttt -74.24 84.21 1.88 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 109.249 -179.942 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -49.65 129.79 25.96 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.432 1.082 . . . . 0.0 110.985 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' VAL . . . . . 0.58 HG13 ' O ' ' A' ' 9' ' ' TYR . 54.1 t -128.94 151.12 35.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.464 0.744 . . . . 0.0 109.322 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 15.9 p -131.32 110.29 10.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.566 1.166 . . . . 0.0 109.973 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 14.2 mt-10 -94.51 133.53 38.02 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.531 1.145 . . . . 0.0 110.302 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 43' ' ' ILE . . . . . . . . . . . . . 7.4 mt -107.73 127.71 63.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.564 1.165 . . . . 0.0 109.313 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . 0.51 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 61.2 t -116.97 131.86 68.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.113 . . . . 0.0 109.298 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 9.9 tm0? -134.97 132.86 38.88 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 110.263 -179.941 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 46' ' ' ASN . . . . . 0.443 ' O ' ' N ' ' A' ' 49' ' ' HIS . 19.1 m-20 -162.89 139.62 7.52 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.51 1.131 . . . . 0.0 109.261 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.468 ' O ' ' CB ' ' A' ' 48' ' ' LYS . . . 40.43 34.98 0.73 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.546 1.154 . . . . 0.0 111.012 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . 0.576 ' O ' ' CE1' ' A' ' 50' ' ' PHE . 0.0 OUTLIER 86.38 -40.61 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.483 0.755 . . . . 0.0 109.354 -179.936 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 49' ' ' HIS . . . . . 0.978 ' CD2' HG23 ' A' ' 66' ' ' THR . 3.2 m170 -70.24 132.83 46.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 109.567 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 50' ' ' PHE . . . . . 0.576 ' CE1' ' O ' ' A' ' 48' ' ' LYS . 34.7 m-85 -105.68 153.5 21.75 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 111.024 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 51' ' ' LYS . . . . . 0.51 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 2.4 ttmt -112.74 138.88 48.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 109.306 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 50.1 m-85 -109.8 147.67 32.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.424 1.078 . . . . 0.0 111.019 -179.938 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 99.4 m -136.96 139.54 41.57 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.463 1.102 . . . . 0.0 110.423 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . 0.506 ' O ' HG13 ' A' ' 60' ' ' VAL . 44.2 mm -108.89 122.29 63.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.442 1.089 . . . . 0.0 109.348 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . 0.636 ' O ' HG22 ' A' ' 55' ' ' THR . 9.9 m -110.16 48.23 0.91 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.497 1.123 . . . . 0.0 110.438 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -88.06 97.61 11.07 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.552 1.158 . . . . 0.0 109.306 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 56.32 -106.9 0.73 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.511 1.132 . . . . 0.0 110.965 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -111.98 -2.02 15.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.442 0.731 . . . . 0.0 110.006 -179.935 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -87.85 123.05 32.22 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.506 HG13 ' O ' ' A' ' 54' ' ' ILE . 0.0 OUTLIER -128.56 153.27 37.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.318 179.995 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 96.3 mt -138.29 133.36 43.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.543 1.152 . . . . 0.0 109.293 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -120.32 118.6 30.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.258 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 29.8 p-10 -156.41 157.35 35.43 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.504 1.128 . . . . 0.0 109.268 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 64' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -111.6 149.71 31.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.442 1.089 . . . . 0.0 110.259 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 65' ' ' PHE . . . . . 0.596 ' CE1' ' O ' ' A' ' 66' ' ' THR . 7.6 t80 -136.69 154.73 50.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.431 1.082 . . . . 0.0 110.991 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 66' ' ' THR . . . . . 0.978 HG23 ' CD2' ' A' ' 49' ' ' HIS . 25.4 m -116.64 152.34 34.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.131 . . . . 0.0 110.389 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 67' ' ' VAL . . . . . 0.471 ' O ' ' N ' ' A' ' 69' ' ' GLU . 1.2 p -66.84 161.58 3.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 109.29 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 68' ' ' GLY . . . . . 0.441 ' N ' ' CG2' ' A' ' 67' ' ' VAL . . . 38.01 29.09 0.05 OUTLIER Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.507 1.13 . . . . 0.0 110.967 179.943 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . 0.471 ' N ' ' O ' ' A' ' 67' ' ' VAL . 2.7 tt0 -125.26 135.62 52.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 0.767 . . . . 0.0 110.351 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . 0.425 ' CA ' HG23 ' A' ' 84' ' ' VAL . 3.1 tt0 -94.47 107.96 19.91 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.477 1.11 . . . . 0.0 110.315 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 71' ' ' CYS . . . . . 0.403 ' O ' ' HA ' ' A' ' 82' ' ' LYS . 26.1 m -109.81 178.49 4.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 108.31 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . 0.408 ' HA ' ' O ' ' A' ' 81' ' ' VAL . 15.0 pt-20 -122.28 129.7 52.45 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.485 1.115 . . . . 0.0 110.315 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 3.1 pp -125.42 134.51 52.1 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.554 1.159 . . . . 0.0 109.242 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -76.09 115.0 15.38 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.517 1.136 . . . . 0.0 110.322 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 75' ' ' THR . . . . . . . . . . . . . 71.6 p -58.92 -168.04 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.507 1.13 . . . . 0.0 110.471 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 1.1 ptt? -98.33 -10.96 23.04 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 110.99 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 22.7 m -97.13 3.23 51.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.456 1.097 . . . . 0.0 110.375 -179.944 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 82.07 60.68 2.12 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.431 1.082 . . . . 0.0 111.025 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -146.62 140.11 25.79 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.406 0.709 . . . . 0.0 110.313 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 7.1 pttm -105.23 112.94 26.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.288 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.654 HG21 ' HD2' ' A' ' 98' ' ' LYS . 1.1 m -120.69 152.19 23.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.533 1.145 . . . . 0.0 109.277 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . 0.403 ' HA ' ' O ' ' A' ' 71' ' ' CYS . 0.0 OUTLIER -93.29 113.32 25.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 109.266 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 2.6 m -104.73 151.33 23.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.128 . . . . 0.0 110.43 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 84' ' ' VAL . . . . . 0.425 HG23 ' CA ' ' A' ' 70' ' ' GLU . 0.5 OUTLIER -139.49 132.6 37.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.265 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 85' ' ' VAL . . . . . . . . . . . . . 21.9 t -106.36 124.89 62.05 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.445 1.091 . . . . 0.0 109.288 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 86' ' ' GLN . . . . . 0.414 ' N ' ' O ' ' A' ' 94' ' ' VAL . 2.8 tt0 -112.95 140.12 48.03 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.473 1.108 . . . . 0.0 110.303 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . 0.684 ' C ' HD12 ' A' ' 87' ' ' LEU . 0.2 OUTLIER -108.75 121.65 45.51 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.551 1.157 . . . . 0.0 109.261 -179.944 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -146.3 100.05 3.31 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.575 1.172 . . . . 0.0 110.328 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 131.75 -150.16 19.48 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.509 1.131 . . . . 0.0 110.976 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -110.25 -17.88 13.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 0.741 . . . . 0.0 109.327 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 3.9 p-10 -165.53 49.93 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 109.3 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 5.8 tttt -137.66 131.37 31.37 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.482 1.114 . . . . 0.0 109.322 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 8.7 mt -122.71 137.18 54.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.115 . . . . 0.0 109.284 -179.936 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 94' ' ' VAL . . . . . 0.414 ' O ' ' N ' ' A' ' 86' ' ' GLN . 12.2 t -118.33 117.07 53.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 109.252 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -134.12 147.32 50.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 0.0 110.398 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 96' ' ' THR . . . . . 0.429 HG23 ' O ' ' A' ' 100' ' ' ILE . 1.4 m -134.27 155.78 49.59 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.539 1.149 . . . . 0.0 110.435 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 97' ' ' PHE . . . . . 0.571 ' CD2' ' HB ' ' A' ' 100' ' ' ILE . 0.1 OUTLIER -143.29 124.19 14.31 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.553 1.158 . . . . 0.0 110.908 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 98' ' ' LYS . . . . . 0.654 ' HD2' HG21 ' A' ' 81' ' ' VAL . 0.0 OUTLIER 64.03 -79.74 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.133 . . . . 0.0 109.284 179.918 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 99' ' ' ASN . . . . . 0.437 ' N ' ' O ' ' A' ' 97' ' ' PHE . 0.6 OUTLIER -160.92 27.5 0.14 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.551 1.157 . . . . 0.0 109.329 179.96 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 100' ' ' ILE . . . . . 0.571 ' HB ' ' CD2' ' A' ' 97' ' ' PHE . 90.4 mt -103.44 126.91 57.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 109.291 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 1.1 pttp -84.78 122.78 29.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 109.275 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 102' ' ' SER . . . . . 0.435 ' HB2' ' CE1' ' A' ' 97' ' ' PHE . 0.2 OUTLIER -120.95 156.58 31.78 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.49 1.119 . . . . 0.0 109.992 179.988 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 103' ' ' VAL . . . . . 0.406 ' N ' ' OG1' ' A' ' 114' ' ' THR . 41.7 t -145.49 121.0 3.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.106 . . . . 0.0 109.258 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -105.59 139.09 40.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 110.392 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -145.48 131.2 18.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.147 . . . . 0.0 110.352 179.915 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -98.02 120.17 37.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.125 . . . . 0.0 109.347 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 2.2 t30 -138.02 109.69 7.07 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.543 1.152 . . . . 0.0 109.284 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 50.88 -126.32 25.72 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.55 1.156 . . . . 0.0 110.992 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -104.57 23.5 13.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 0.755 . . . . 0.0 109.299 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 110' ' ' ILE . . . . . . . . . . . . . 4.3 mt -122.64 145.66 29.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.11 . . . . 0.0 109.285 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 13.4 tt -133.09 129.57 57.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 109.344 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 5.0 m -113.12 134.69 54.43 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.535 1.147 . . . . 0.0 110.426 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 5.2 t-20 -121.43 130.11 53.39 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.119 . . . . 0.0 109.28 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 114' ' ' THR . . . . . 0.406 ' OG1' ' N ' ' A' ' 103' ' ' VAL . 18.9 p -99.58 126.01 45.48 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.498 1.124 . . . . 0.0 110.407 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 5.4 mtt -145.79 124.62 12.66 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.533 1.146 . . . . 0.0 111.038 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 6.8 t -111.27 117.73 33.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.095 . . . . 0.0 110.39 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 117' ' ' LEU . . . . . 0.477 HD22 ' HA ' ' A' ' 117' ' ' LEU . 0.2 OUTLIER -142.72 114.66 8.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.435 1.084 . . . . 0.0 109.323 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 81.09 26.95 51.46 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.447 1.092 . . . . 0.0 111.036 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 119' ' ' ASP . . . . . . . . . . . . . 1.9 t0 74.66 8.91 4.28 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.545 0.791 . . . . 0.0 109.304 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 120' ' ' ILE . . . . . 0.589 HG21 ' HB1' ' A' ' 19' ' ' ALA . 23.0 mt -114.96 121.38 66.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.482 1.114 . . . . 0.0 109.266 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 121' ' ' VAL . . . . . 0.408 ' O ' HG13 ' A' ' 121' ' ' VAL . 6.0 p -100.92 121.17 51.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.562 1.163 . . . . 0.0 109.259 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 122' ' ' PHE . . . . . 0.484 ' CE2' ' HA ' ' A' ' 17' ' ' PHE . 3.2 t80 -112.12 150.51 30.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 110.986 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -128.52 151.73 49.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.444 1.09 . . . . 0.0 109.31 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -118.0 128.42 54.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 110.252 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 125' ' ' ILE . . . . . 0.421 ' N ' HD12 ' A' ' 125' ' ' ILE . 5.2 mp -119.2 136.46 56.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.557 1.161 . . . . 0.0 109.356 179.906 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 1.2 m -144.38 153.98 42.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.991 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.45 166.52 14.01 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.476 1.11 . . . . 0.0 109.313 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 128' ' ' ARG . . . . . 0.408 ' O ' ' C ' ' A' ' 129' ' ' ILE . 1.6 ttt180 -64.71 99.37 0.32 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 110.363 179.948 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 129' ' ' ILE . . . . . 0.408 ' C ' ' O ' ' A' ' 128' ' ' ARG . 3.2 mm . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 0.0 109.291 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.973 -0.38 . . . . 0.0 109.973 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . 0.433 ' HA3' HD11 ' A' ' 43' ' ' ILE . . . -99.51 175.54 28.08 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.471 1.107 . . . . 0.0 111.045 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 7.9 mtpt -136.69 133.36 36.06 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.598 0.822 . . . . 0.0 109.246 -179.949 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' TYR . . . . . 0.682 ' CE2' HD11 ' A' ' 111' ' ' ILE . 72.7 m-85 -128.74 150.3 50.34 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.55 1.156 . . . . 0.0 110.999 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -128.51 137.01 51.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 110.33 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.777 HD22 ' O ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -44.29 131.47 6.2 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.197 -179.96 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.5 mm-40 -110.23 -75.37 0.62 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.464 1.102 . . . . 0.0 110.25 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 4.1 m -133.14 151.2 52.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 110.018 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.4 pm0 -141.93 152.79 43.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 110.264 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -118.47 118.16 30.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 110.257 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 4.7 m120 40.16 63.95 0.99 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 0.0 109.253 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . 0.56 ' CD1' ' N ' ' A' ' 18' ' ' GLU . 45.7 p90 -72.74 -47.19 49.0 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.477 1.111 . . . . 0.0 111.032 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.56 ' N ' ' CD1' ' A' ' 17' ' ' PHE . 1.5 mt-10 -52.71 -44.07 66.09 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.488 1.118 . . . . 0.0 110.318 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -49.58 -45.41 47.83 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.489 1.118 . . . . 0.0 109.271 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 28.4 t80 -65.23 -21.92 66.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 111.027 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . 0.403 ' HB3' ' CB ' ' A' ' 26' ' ' LEU . 7.3 mmt -88.8 -39.1 14.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.55 1.156 . . . . 0.0 111.015 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 9.0 mttt -68.43 -23.5 64.62 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 109.294 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -59.58 -41.64 90.7 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.442 1.089 . . . . 0.0 109.311 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.768 HD11 ' CD2' ' A' ' 26' ' ' LEU . 7.0 pt -85.5 -23.89 7.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.546 1.154 . . . . 0.0 109.253 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 104.37 52.92 0.85 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.529 1.143 . . . . 0.0 110.961 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.768 ' CD2' HD11 ' A' ' 24' ' ' ILE . 0.2 OUTLIER -81.35 135.0 50.77 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.452 0.736 . . . . 0.0 109.252 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' PRO . . . . . 0.766 ' HD2' HD13 ' A' ' 26' ' ' LEU . 18.3 Cg_endo -74.94 172.55 16.12 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.483 1.78 . . . . 0.0 111.008 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 17.6 pt-20 -77.93 -40.48 39.51 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.403 1.065 . . . . 0.0 110.333 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -58.96 -39.7 82.49 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 110.339 179.938 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.587 HD12 ' CG ' ' A' ' 27' ' ' PRO . 19.1 mt -71.67 -46.39 59.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.154 . . . . 0.0 109.277 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.449 HG21 ' HG2' ' A' ' 18' ' ' GLU . 74.5 mt -62.9 -44.41 99.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 109.247 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 23.8 mm-40 -66.29 -26.88 67.53 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.475 1.109 . . . . 0.0 110.313 -179.956 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.6 mttt -77.09 -52.86 8.58 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.535 1.147 . . . . 0.0 109.332 179.938 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -59.23 -42.04 97.05 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.47 1.106 . . . . 0.0 110.995 -179.943 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 3.7 tttm -60.66 -25.92 66.7 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 0.757 . . . . 0.0 109.304 179.957 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -85.6 -8.92 57.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.367 179.939 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 5.3 mm -114.73 113.15 42.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.557 1.161 . . . . 0.0 109.325 179.938 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . 0.864 ' O ' HG23 ' A' ' 40' ' ' VAL . 0.0 OUTLIER -58.89 105.57 0.33 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 109.268 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -47.14 102.92 0.05 OUTLIER Glycine 0 CA--C 1.531 1.079 0 O-C-N 124.49 1.119 . . . . 0.0 110.98 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' VAL . . . . . 0.864 HG23 ' O ' ' A' ' 38' ' ' LYS . 84.0 t -108.02 140.44 26.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.529 0.782 . . . . 0.0 109.308 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -136.98 108.0 6.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.595 1.184 . . . . 0.0 109.979 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 43.8 mt-10 -90.35 139.68 30.43 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.571 1.169 . . . . 0.0 110.273 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 43' ' ' ILE . . . . . 0.433 HD11 ' HA3' ' A' ' 7' ' ' GLY . 1.7 pt -105.87 122.16 59.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 109.269 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . 0.491 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 23.0 t -115.28 125.48 72.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 0.0 109.315 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -134.18 128.74 34.63 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.495 1.122 . . . . 0.0 110.265 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 5.5 t30 -144.14 69.62 1.28 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 109.338 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 103.95 -99.71 1.75 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.541 1.151 . . . . 0.0 111.027 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . 0.401 ' O ' ' CE1' ' A' ' 50' ' ' PHE . 0.3 OUTLIER -115.86 -37.79 3.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.475 0.75 . . . . 0.0 109.278 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 49' ' ' HIS . . . . . . . . . . . . . 4.8 p80 -84.31 137.29 33.52 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.488 1.117 . . . . 0.0 109.619 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 50' ' ' PHE . . . . . 0.401 ' CE1' ' O ' ' A' ' 48' ' ' LYS . 62.0 m-85 -115.85 147.11 41.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.136 . . . . 0.0 111.05 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 51' ' ' LYS . . . . . 0.491 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 0.0 OUTLIER -99.88 148.57 24.31 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.502 1.126 . . . . 0.0 109.317 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 32.9 m-85 -131.51 155.87 46.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.153 . . . . 0.0 111.002 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 11.9 m -137.09 142.57 42.36 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.51 1.131 . . . . 0.0 110.36 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . 0.553 ' O ' HG13 ' A' ' 60' ' ' VAL . 6.7 mm -110.3 122.67 65.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.459 1.099 . . . . 0.0 109.328 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 3.9 m -112.78 74.29 0.86 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 110.395 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 56' ' ' ALA . . . . . 0.404 ' O ' ' C ' ' A' ' 57' ' ' GLY . . . -89.86 -165.3 1.31 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.541 1.151 . . . . 0.0 109.359 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 57' ' ' GLY . . . . . 0.404 ' C ' ' O ' ' A' ' 56' ' ' ALA . . . -37.77 -72.32 0.18 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.538 1.149 . . . . 0.0 110.967 -179.944 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 97.0 p -150.54 63.65 0.94 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.541 0.789 . . . . 0.0 110.015 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 17.4 ptmt -166.98 141.89 4.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 0.0 109.373 179.944 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.553 HG13 ' O ' ' A' ' 54' ' ' ILE . 0.0 OUTLIER -126.88 153.48 35.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 109.278 -179.973 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 62.5 mt -130.61 131.89 64.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.271 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 11.2 pt20 -111.88 118.71 36.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 110.296 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 11.4 p-10 -156.55 142.38 17.88 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.429 1.081 . . . . 0.0 109.28 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 64' ' ' GLU . . . . . 0.424 ' HG2' ' CG ' ' A' ' 51' ' ' LYS . 27.2 mt-10 -109.86 145.03 37.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 110.277 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 65' ' ' PHE . . . . . 0.573 ' CE1' HG23 ' A' ' 85' ' ' VAL . 3.1 t80 -132.55 147.07 52.35 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.456 1.097 . . . . 0.0 110.986 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 1.4 t -120.65 149.85 41.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.122 . . . . 0.0 110.408 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 67' ' ' VAL . . . . . 0.642 HG13 HG12 ' A' ' 85' ' ' VAL . 3.9 t -92.49 161.33 2.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.601 1.188 . . . . 0.0 109.313 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 96.67 -34.9 4.7 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.482 1.113 . . . . 0.0 110.917 179.913 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 9.8 pt-20 -124.28 167.15 14.71 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.52 0.777 . . . . 0.0 110.234 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 16.2 pt-20 -97.68 131.81 43.89 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.478 1.111 . . . . 0.0 110.262 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 71' ' ' CYS . . . . . 0.486 ' HB2' ' CE2' ' A' ' 65' ' ' PHE . 84.7 m -118.76 157.13 28.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.125 . . . . 0.0 108.277 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 18.0 tt0 -109.34 119.53 39.75 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.474 1.109 . . . . 0.0 110.39 179.924 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 1.8 pt? -125.46 150.09 47.65 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 109.304 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 74' ' ' GLU . . . . . 0.407 ' HA ' ' O ' ' A' ' 79' ' ' GLU . 0.5 OUTLIER -76.73 116.93 17.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 0.0 110.28 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 75' ' ' THR . . . . . 0.468 HG22 ' N ' ' A' ' 76' ' ' MET . 91.1 m -73.26 172.66 10.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 110.436 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 76' ' ' MET . . . . . 0.468 ' N ' HG22 ' A' ' 75' ' ' THR . 2.8 ptm -81.53 0.87 36.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 111.043 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -94.29 0.01 55.31 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.528 1.143 . . . . 0.0 110.403 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 77.37 60.34 2.86 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.502 1.126 . . . . 0.0 110.943 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 79' ' ' GLU . . . . . 0.515 ' HG3' HG13 ' A' ' 81' ' ' VAL . 10.6 pt-20 -161.83 179.58 7.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 0.754 . . . . 0.0 110.288 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 80' ' ' LYS . . . . . 0.403 ' CG ' ' HG3' ' A' ' 74' ' ' GLU . 9.7 mtmt -125.47 113.9 18.11 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.11 . . . . 0.0 109.285 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.515 HG13 ' HG3' ' A' ' 79' ' ' GLU . 22.9 m -120.82 145.39 27.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.317 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.87 111.08 23.22 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.434 1.084 . . . . 0.0 109.343 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 83' ' ' THR . . . . . 0.47 HG23 ' CZ ' ' A' ' 65' ' ' PHE . 0.0 OUTLIER -105.86 154.76 20.09 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.104 . . . . 0.0 110.434 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 3.9 p -122.28 132.34 71.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.27 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 85' ' ' VAL . . . . . 0.642 HG12 HG13 ' A' ' 67' ' ' VAL . 61.8 t -102.15 124.63 56.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 109.301 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 4.3 tt0 -114.98 153.65 30.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.518 1.137 . . . . 0.0 110.315 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . 0.755 ' C ' HD12 ' A' ' 87' ' ' LEU . 0.2 OUTLIER -123.04 129.74 51.88 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.499 1.125 . . . . 0.0 109.265 -179.932 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -147.93 95.26 2.46 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.55 1.156 . . . . 0.0 110.328 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 133.0 -144.42 16.35 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.45 1.094 . . . . 0.0 111.055 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -106.28 -37.72 6.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.554 0.796 . . . . 0.0 109.287 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 53.0 m-20 -147.58 55.53 1.08 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.591 1.182 . . . . 0.0 109.26 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 4.5 tttt -135.73 129.25 32.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.304 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 1.2 mt -121.28 139.17 53.76 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.508 1.13 . . . . 0.0 109.251 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 22.0 t -123.71 117.17 50.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.115 . . . . 0.0 109.31 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -133.63 148.08 51.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 110.417 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 96' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -122.48 154.4 37.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 110.441 179.91 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 97' ' ' PHE . . . . . 0.567 ' C ' ' CD1' ' A' ' 97' ' ' PHE . 0.1 OUTLIER -143.31 107.28 4.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 111.005 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 98' ' ' LYS . . . . . 0.454 ' HB2' ' CE1' ' A' ' 97' ' ' PHE . 0.0 OUTLIER 68.12 -141.87 0.11 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 -179.966 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 5.6 t30 -87.72 14.59 8.26 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 100' ' ' ILE . . . . . 0.636 HG23 ' O ' ' A' ' 116' ' ' THR . 8.5 mt -100.23 135.4 36.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.312 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 101' ' ' LYS . . . . . 0.405 ' O ' ' CG ' ' A' ' 101' ' ' LYS . 0.1 OUTLIER -107.65 118.58 37.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.394 1.059 . . . . 0.0 109.353 179.978 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 7.9 p -121.21 153.67 37.28 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.534 1.146 . . . . 0.0 110.014 -179.946 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 39.6 t -134.62 121.15 34.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.107 . . . . 0.0 109.304 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -105.26 138.97 40.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.458 1.099 . . . . 0.0 110.404 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 3.6 tt0 -145.71 129.79 17.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.102 . . . . 0.0 110.306 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -106.12 120.39 41.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.532 1.145 . . . . 0.0 109.219 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -140.2 122.53 15.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.34 179.946 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 51.13 -105.57 0.21 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.499 1.124 . . . . 0.0 111.016 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . 0.413 ' H ' HD12 ' A' ' 110' ' ' ILE . 0.8 OUTLIER -127.0 15.04 7.38 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.523 0.778 . . . . 0.0 109.336 179.971 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 110' ' ' ILE . . . . . 0.589 HD12 ' N ' ' A' ' 110' ' ' ILE . 4.4 mp -112.3 146.62 16.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.487 1.117 . . . . 0.0 109.36 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 111' ' ' ILE . . . . . 0.682 HD11 ' CE2' ' A' ' 9' ' ' TYR . 42.2 mt -125.66 125.03 67.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.119 . . . . 0.0 109.289 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 22.8 m -109.12 112.77 25.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.561 1.163 . . . . 0.0 110.378 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 8.7 m-20 -129.81 130.1 44.88 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.615 1.197 . . . . 0.0 109.249 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -111.7 153.41 26.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 110.419 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 7.5 mmt -146.16 136.32 23.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.454 1.096 . . . . 0.0 111.037 -179.945 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 116' ' ' THR . . . . . 0.636 ' O ' HG23 ' A' ' 100' ' ' ILE . 1.4 t -120.39 115.18 23.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 110.394 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 117' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -144.41 141.88 29.95 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 49.28 41.36 31.36 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.538 1.149 . . . . 0.0 111.002 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 119' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER 58.2 24.01 10.92 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.479 0.752 . . . . 0.0 109.252 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 120' ' ' ILE . . . . . 0.675 ' CG2' ' CZ ' ' A' ' 122' ' ' PHE . 14.8 mt -122.83 119.62 58.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.569 1.168 . . . . 0.0 109.327 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 9.5 p -115.88 131.04 69.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.597 1.185 . . . . 0.0 109.27 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 122' ' ' PHE . . . . . 0.675 ' CZ ' ' CG2' ' A' ' 120' ' ' ILE . 20.4 m-85 -127.35 165.77 19.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.52 1.137 . . . . 0.0 110.996 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 62.0 pttt -124.85 146.12 49.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 0.0 109.278 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 12.8 ptp180 -132.26 138.97 48.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 110.299 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 17.4 mt -117.32 140.68 39.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.46 1.1 . . . . 0.0 109.263 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -136.02 164.24 28.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.413 1.071 . . . . 0.0 109.995 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 23.2 tttt -149.22 143.84 26.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 109.257 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 43.0 ttt180 -64.17 97.55 0.19 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 110.256 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 129' ' ' ILE . . . . . . . . . . . . . 71.9 mt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.117 . . . . 0.0 109.286 179.954 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 28.5 t . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.012 -0.366 . . . . 0.0 110.012 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -141.27 -143.69 4.3 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.505 1.128 . . . . 0.0 110.998 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . 0.62 ' HB3' HG21 ' A' ' 129' ' ' ILE . 0.0 OUTLIER -123.39 153.47 40.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 0.764 . . . . 0.0 109.288 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' TYR . . . . . 0.568 ' CE1' ' HB3' ' A' ' 126' ' ' SER . 0.5 OUTLIER -132.81 139.34 47.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.525 1.141 . . . . 0.0 111.034 -179.991 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . 0.499 ' N ' ' CD1' ' A' ' 9' ' ' TYR . 2.1 tt0 -130.95 132.86 45.33 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.428 1.08 . . . . 0.0 110.352 -179.928 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.562 HD13 ' N ' ' A' ' 12' ' ' GLN . 0.7 OUTLIER -52.58 114.32 1.35 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.475 1.11 . . . . 0.0 109.282 179.976 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.562 ' N ' HD13 ' A' ' 11' ' ' LEU . 0.0 OUTLIER -92.33 -58.29 2.42 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.597 1.185 . . . . 0.0 110.288 179.962 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -147.88 168.57 21.89 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.492 1.12 . . . . 0.0 109.953 -179.927 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -146.52 145.88 30.31 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.565 1.166 . . . . 0.0 110.289 -179.95 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 14.2 tt0 -127.36 125.22 40.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.319 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . 0.573 ' HB3' ' HB3' ' A' ' 19' ' ' ALA . 2.9 m120 45.6 41.4 7.02 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.126 . . . . 0.0 109.275 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . 0.584 ' CD1' ' N ' ' A' ' 18' ' ' GLU . 49.9 p90 -64.36 -46.99 81.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 110.971 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.584 ' N ' ' CD1' ' A' ' 17' ' ' PHE . 3.3 pt-20 -72.94 -20.26 61.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 110.303 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . 0.573 ' HB3' ' HB3' ' A' ' 16' ' ' ASN . . . -66.92 -36.64 82.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.131 . . . . 0.0 109.341 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 41.1 t80 -64.75 -24.33 67.53 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 110.97 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . 0.618 ' HG2' HD23 ' A' ' 26' ' ' LEU . 0.0 OUTLIER -85.35 -34.62 21.77 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.511 1.132 . . . . 0.0 111.021 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 13.1 mmtt -69.66 -27.69 65.24 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.478 1.111 . . . . 0.0 109.247 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -58.28 -48.01 81.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.569 1.168 . . . . 0.0 109.287 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.618 HD11 HD13 ' A' ' 26' ' ' LEU . 2.8 pt -80.55 -22.16 11.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.406 1.066 . . . . 0.0 109.306 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 96.13 55.5 1.28 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.508 1.13 . . . . 0.0 111.036 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.618 HD13 HD11 ' A' ' 24' ' ' ILE . 1.2 tp -91.82 142.89 27.05 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.522 0.778 . . . . 0.0 109.351 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' PRO . . . . . 0.43 ' O ' ' CG1' ' A' ' 31' ' ' ILE . 18.2 Cg_endo -75.03 172.45 16.35 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.489 1.784 . . . . 0.0 110.953 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 16.8 pt-20 -69.39 -25.3 64.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 0.0 110.345 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -58.98 -48.77 80.36 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.449 1.093 . . . . 0.0 110.276 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.427 HD12 ' HD2' ' A' ' 27' ' ' PRO . 14.7 mt -72.23 -34.91 68.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 109.324 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.43 ' CG1' ' O ' ' A' ' 27' ' ' PRO . 1.2 mm -66.68 -43.96 89.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.438 1.086 . . . . 0.0 109.339 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 2.9 mt-30 -72.91 -26.3 61.36 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.534 1.146 . . . . 0.0 110.294 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . 0.581 ' O ' HD12 ' A' ' 37' ' ' ILE . 0.8 OUTLIER -89.41 17.83 5.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 109.276 -179.994 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -137.61 -55.45 0.05 OUTLIER Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.525 1.141 . . . . 0.0 110.987 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 1.8 pttt -63.36 -23.56 67.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 0.755 . . . . 0.0 109.32 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 2.6 t70 -90.08 -5.23 56.78 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.13 . . . . 0.0 109.297 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' ILE . . . . . 0.581 HD12 ' O ' ' A' ' 33' ' ' LYS . 49.3 mt -112.18 116.5 52.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.104 . . . . 0.0 109.295 -179.935 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . 0.442 ' CG ' ' HB3' ' A' ' 11' ' ' LEU . 0.6 OUTLIER -62.52 113.76 3.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 109.298 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -53.41 89.24 0.01 OUTLIER Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.469 1.105 . . . . 0.0 110.997 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' VAL . . . . . 0.435 ' N ' ' O ' ' A' ' 38' ' ' LYS . 3.5 t -111.28 130.22 65.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.483 0.755 . . . . 0.0 109.307 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 78.5 p -152.1 145.68 24.94 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.569 1.168 . . . . 0.0 109.991 -179.955 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 -93.77 128.34 39.96 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.537 1.148 . . . . 0.0 110.239 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 43' ' ' ILE . . . . . . . . . . . . . 16.4 mt -97.91 125.04 51.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.546 1.154 . . . . 0.0 109.256 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . 0.517 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 13.2 t -113.29 120.9 64.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 109.373 179.9 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 14.7 mt-30 -134.6 121.86 21.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.429 1.081 . . . . 0.0 110.304 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 46' ' ' ASN . . . . . 0.41 ' HB3' ' NE2' ' A' ' 49' ' ' HIS . 5.4 t-20 -142.01 106.27 4.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 109.253 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 62.95 -104.74 0.85 Allowed Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.472 1.108 . . . . 0.0 110.991 179.908 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . 0.471 ' O ' HG12 ' A' ' 67' ' ' VAL . 4.9 mmtp -110.9 -28.68 8.26 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.576 0.809 . . . . 0.0 109.342 179.936 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 49' ' ' HIS . . . . . 0.41 ' NE2' ' HB3' ' A' ' 46' ' ' ASN . 7.6 p80 -86.87 133.55 33.61 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.134 . . . . 0.0 109.616 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -127.51 156.07 42.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 1.152 . . . . 0.0 111.022 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 51' ' ' LYS . . . . . 0.517 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 0.2 OUTLIER -118.23 133.75 55.62 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.592 1.183 . . . . 0.0 109.288 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 48.4 t80 -115.62 156.17 26.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 0.0 111.064 179.939 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 18.9 m -137.07 143.01 42.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 110.354 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 3.8 mp -108.01 125.44 64.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.553 1.158 . . . . 0.0 109.289 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 6.1 m -117.22 51.65 1.01 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.504 1.127 . . . . 0.0 110.417 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -85.41 104.61 15.37 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.449 1.093 . . . . 0.0 109.24 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 64.49 -101.42 0.51 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.497 1.123 . . . . 0.0 110.961 179.932 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -138.78 76.25 1.56 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 0.752 . . . . 0.0 110.014 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -173.56 115.82 0.24 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.133 . . . . 0.0 109.268 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -109.17 147.48 13.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.585 1.178 . . . . 0.0 109.318 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 72.9 mt -128.67 132.01 68.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.328 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 62' ' ' GLN . . . . . 0.406 ' OE1' ' N ' ' A' ' 62' ' ' GLN . 8.4 pm0 -103.8 118.55 36.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 1.097 . . . . 0.0 110.31 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 81.8 m-20 -156.31 146.13 21.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.12 . . . . 0.0 109.252 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 64' ' ' GLU . . . . . 0.461 ' CB ' ' HG3' ' A' ' 51' ' ' LYS . 3.7 pt-20 -128.69 136.22 50.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.447 1.092 . . . . 0.0 110.303 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 24.1 p90 -127.52 163.53 23.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 0.0 110.976 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 7.9 m -118.66 139.43 51.53 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.42 1.075 . . . . 0.0 110.416 179.941 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 67' ' ' VAL . . . . . 0.581 HG22 ' N ' ' A' ' 68' ' ' GLY . 7.4 p -75.62 171.21 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 109.322 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 68' ' ' GLY . . . . . 0.581 ' N ' HG22 ' A' ' 67' ' ' VAL . . . 87.9 -39.25 3.12 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.488 1.117 . . . . 0.0 110.988 179.953 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -122.47 168.98 11.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 0.758 . . . . 0.0 110.273 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . 0.427 ' CG ' ' HB3' ' A' ' 82' ' ' LYS . 12.8 tt0 -90.3 138.08 31.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 110.337 179.932 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 71' ' ' CYS . . . . . 0.405 ' O ' ' HA ' ' A' ' 82' ' ' LYS . 51.2 m -122.55 166.16 15.26 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.095 . . . . 0.0 108.285 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . 0.546 ' O ' HD23 ' A' ' 73' ' ' LEU . 2.4 pt-20 -110.55 130.99 55.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.093 . . . . 0.0 110.332 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 73' ' ' LEU . . . . . 0.546 HD23 ' O ' ' A' ' 72' ' ' GLU . 74.1 mt -139.98 135.9 33.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.408 1.067 . . . . 0.0 109.329 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 30.8 tt0 -81.45 112.31 18.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 110.266 -179.913 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 75' ' ' THR . . . . . . . . . . . . . 10.0 p -86.25 177.16 7.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 110.373 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -88.2 18.0 4.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 110.994 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 45.9 m -85.48 -17.63 35.9 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 110.346 -179.946 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 120.75 -35.02 3.85 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.467 1.105 . . . . 0.0 111.002 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 7.5 pt-20 -113.73 -177.19 3.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 0.743 . . . . 0.0 110.351 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 4.2 pttt -108.88 136.84 47.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.433 1.083 . . . . 0.0 109.316 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 33.8 m -120.83 153.79 24.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . 0.427 ' HB3' ' CG ' ' A' ' 70' ' ' GLU . 0.3 OUTLIER -99.54 111.83 24.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.364 179.963 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 2.0 p -100.37 137.75 38.37 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.468 1.105 . . . . 0.0 110.435 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 4.5 p -124.07 131.97 72.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.139 . . . . 0.0 109.255 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 85' ' ' VAL . . . . . 0.588 HG22 ' HB ' ' A' ' 95' ' ' THR . 42.3 t -105.9 128.91 59.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.536 1.148 . . . . 0.0 109.306 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -114.51 159.42 20.38 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.477 1.11 . . . . 0.0 110.287 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . 0.572 ' C ' HD12 ' A' ' 87' ' ' LEU . 0.3 OUTLIER -114.45 131.22 56.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.275 -179.978 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -133.42 160.15 38.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 110.32 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 53.44 -123.26 25.06 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.502 1.126 . . . . 0.0 110.997 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -145.74 18.74 1.47 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 0.778 . . . . 0.0 109.289 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 91' ' ' ASN . . . . . 0.629 ' ND2' HD23 ' A' ' 106' ' ' LEU . 1.1 t-20 178.86 38.15 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 49.8 tttt -144.31 131.2 20.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.115 . . . . 0.0 109.314 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 5.1 mp -115.34 146.23 41.74 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.127 . . . . 0.0 109.277 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 40.6 t -123.64 116.93 49.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.543 1.152 . . . . 0.0 109.254 179.955 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 95' ' ' THR . . . . . 0.588 ' HB ' HG22 ' A' ' 85' ' ' VAL . 0.5 OUTLIER -133.9 147.15 51.08 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.469 1.106 . . . . 0.0 110.357 179.941 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 96' ' ' THR . . . . . 0.661 HG22 ' O ' ' A' ' 100' ' ' ILE . 1.8 m -138.41 155.81 48.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.447 1.092 . . . . 0.0 110.364 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 97' ' ' PHE . . . . . 0.845 ' CE2' HG21 ' A' ' 100' ' ' ILE . 7.1 p90 -143.8 121.2 11.65 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 110.965 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 98' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 64.23 -141.44 0.28 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.435 1.084 . . . . 0.0 109.307 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -91.94 18.82 7.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.312 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 100' ' ' ILE . . . . . 0.845 HG21 ' CE2' ' A' ' 97' ' ' PHE . 3.7 mp -100.7 135.53 36.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.108 . . . . 0.0 109.321 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 101' ' ' LYS . . . . . 0.542 ' HG2' HG22 ' A' ' 116' ' ' THR . 0.6 OUTLIER -95.08 122.06 37.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 102' ' ' SER . . . . . 0.405 ' H ' HG23 ' A' ' 96' ' ' THR . 0.3 OUTLIER -120.66 143.35 48.75 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.51 1.131 . . . . 0.0 110.048 179.986 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 3.0 t -139.06 120.94 16.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 0.0 109.257 -179.954 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -108.08 138.88 43.58 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.412 1.07 . . . . 0.0 110.378 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -145.74 152.36 39.45 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.542 1.151 . . . . 0.0 110.348 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 106' ' ' LEU . . . . . 0.629 HD23 ' ND2' ' A' ' 91' ' ' ASN . 13.2 tp -101.2 119.79 39.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 109.279 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 53.9 m-20 -137.52 100.6 4.26 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 109.298 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 58.83 -118.76 15.02 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.549 1.156 . . . . 0.0 110.988 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -115.2 11.39 16.26 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 0.745 . . . . 0.0 109.327 179.922 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 110' ' ' ILE . . . . . 0.509 HG23 ' O ' ' A' ' 126' ' ' SER . 4.5 mp -118.85 140.16 43.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 109.304 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 111' ' ' ILE . . . . . 0.422 ' N ' HD13 ' A' ' 111' ' ' ILE . 0.0 OUTLIER -121.98 119.54 58.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.47 1.106 . . . . 0.0 109.284 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 8.1 m -106.11 130.29 54.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.145 . . . . 0.0 110.361 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 113' ' ' ASN . . . . . 0.427 ' OD1' ' CG ' ' A' ' 124' ' ' ARG . 9.5 p-10 -108.64 145.03 35.6 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.441 1.088 . . . . 0.0 109.305 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -117.58 128.24 54.75 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 0.0 110.32 -179.914 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 9.0 ptm -146.82 132.09 18.47 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.462 1.102 . . . . 0.0 110.963 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 116' ' ' THR . . . . . 0.542 HG22 ' HG2' ' A' ' 101' ' ' LYS . 1.1 t -113.3 122.62 47.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 110.396 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 117' ' ' LEU . . . . . . . . . . . . . 2.6 tp -134.08 107.62 7.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.147 . . . . 0.0 109.327 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 118' ' ' GLY . . . . . 0.485 ' O ' ' CB ' ' A' ' 119' ' ' ASP . . . 88.27 -39.34 3.12 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.474 1.109 . . . . 0.0 110.948 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 119' ' ' ASP . . . . . 0.485 ' CB ' ' O ' ' A' ' 118' ' ' GLY . 0.8 OUTLIER 157.37 -26.12 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.482 0.754 . . . . 0.0 109.273 179.994 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 120' ' ' ILE . . . . . 0.536 HG21 HD22 ' A' ' 16' ' ' ASN . 7.5 mt -86.2 125.48 40.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.426 1.078 . . . . 0.0 109.304 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 4.1 p -92.85 128.16 44.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.297 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 122' ' ' PHE . . . . . 0.497 ' C ' ' CD1' ' A' ' 122' ' ' PHE . 1.3 t80 -102.13 132.96 47.71 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.574 1.171 . . . . 0.0 110.989 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -135.47 138.85 43.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.572 1.17 . . . . 0.0 109.256 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . 0.427 ' CG ' ' OD1' ' A' ' 113' ' ' ASN . 0.0 OUTLIER -128.74 137.72 51.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.148 . . . . 0.0 110.245 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 125' ' ' ILE . . . . . 0.415 HG23 HG21 ' A' ' 110' ' ' ILE . 19.5 mt -98.99 118.87 46.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.543 1.152 . . . . 0.0 109.328 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 126' ' ' SER . . . . . 0.568 ' HB3' ' CE1' ' A' ' 9' ' ' TYR . 44.3 m -127.68 121.78 31.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 110.01 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -110.62 155.15 22.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 109.26 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 6.7 ttt85 -67.61 133.92 50.25 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.423 1.077 . . . . 0.0 110.314 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 129' ' ' ILE . . . . . 0.62 HG21 ' HB3' ' A' ' 8' ' ' LYS . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.577 1.173 . . . . 0.0 109.316 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 110.032 -0.358 . . . . 0.0 110.032 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . 0.843 ' O ' HD12 ' A' ' 43' ' ' ILE . . . -136.98 139.49 10.63 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.46 1.1 . . . . 0.0 110.997 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 16.9 mttt -118.44 130.83 56.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.482 0.754 . . . . 0.0 109.247 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' TYR . . . . . . . . . . . . . 46.2 m-85 -109.17 138.5 45.43 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.518 1.136 . . . . 0.0 111.013 179.937 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . 0.756 ' HB3' HD11 ' A' ' 129' ' ' ILE . 35.1 tt0 -107.29 130.79 54.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 110.322 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.9 mm? -43.29 101.61 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.537 1.148 . . . . 0.0 109.317 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 7.9 tm0? -70.27 -72.45 0.2 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.47 1.106 . . . . 0.0 110.323 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -143.43 167.53 21.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.135 . . . . 0.0 110.043 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.6 pt20 -144.21 153.93 42.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 0.0 110.281 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -137.83 116.88 12.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 110.321 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 73.1 m-20 41.51 69.76 0.32 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.551 1.157 . . . . 0.0 109.329 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -72.23 -43.04 65.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.123 . . . . 0.0 111.013 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . 0.43 ' O ' ' N ' ' A' ' 21' ' ' MET . 5.0 pt-20 -56.8 -22.66 37.92 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.536 1.148 . . . . 0.0 110.267 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -45.94 -45.52 15.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.552 1.157 . . . . 0.0 109.247 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 9.4 t80 -64.33 -31.43 72.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 110.929 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . 0.443 ' HG2' ' CD1' ' A' ' 26' ' ' LEU . 2.8 mtt -75.81 -44.56 40.57 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.499 1.124 . . . . 0.0 110.971 -179.924 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 21.8 mmtt -64.26 -24.79 67.79 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.572 1.17 . . . . 0.0 109.308 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.551 ' HB1' ' CD2' ' A' ' 117' ' ' LEU . . . -62.73 -53.27 56.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 109.28 -179.934 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.55 HD11 ' CD1' ' A' ' 26' ' ' LEU . 4.8 pt -80.98 -24.35 10.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 109.268 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 91.03 58.76 1.45 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.533 1.146 . . . . 0.0 111.06 -179.919 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.55 ' CD1' HD11 ' A' ' 24' ' ' ILE . 9.7 mt -85.37 156.15 59.67 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.5 0.765 . . . . 0.0 109.228 -179.893 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' PRO . . . . . 0.447 ' O ' HD12 ' A' ' 31' ' ' ILE . 18.3 Cg_endo -74.99 168.73 24.18 Favored 'Trans proline' 0 C--N 1.359 1.115 0 O-C-N 124.532 1.806 . . . . 0.0 111.034 179.94 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 18.0 pt-20 -69.78 -31.98 70.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 110.315 -179.931 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -61.51 -48.06 82.76 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 0.0 110.311 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 53.5 mt -72.0 -36.46 69.73 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 109.306 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.447 HD12 ' O ' ' A' ' 27' ' ' PRO . 9.6 mt -67.39 -42.22 87.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 109.266 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 5.3 mm-40 -71.2 -27.01 63.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 110.272 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . 0.401 ' O ' ' N ' ' A' ' 36' ' ' ASP . 0.1 OUTLIER -74.29 -55.38 6.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.421 1.076 . . . . 0.0 109.327 -179.966 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -49.77 -44.33 39.19 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.483 1.114 . . . . 0.0 111.026 179.939 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 4.5 tttt -67.4 -21.8 65.57 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.498 0.763 . . . . 0.0 109.299 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' ASP . . . . . 0.401 ' N ' ' O ' ' A' ' 33' ' ' LYS . 0.4 OUTLIER -83.88 -7.98 59.3 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.603 1.19 . . . . 0.0 109.357 179.949 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' ILE . . . . . 0.401 HD13 ' HB1' ' A' ' 56' ' ' ALA . 45.7 mt -101.93 124.67 55.93 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.413 0 O-C-N 124.414 1.071 . . . . 0.0 109.278 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 12.4 pttt -174.89 101.83 0.09 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 109.313 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -137.91 -118.78 1.71 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.473 1.108 . . . . 0.0 110.948 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' VAL . . . . . . . . . . . . . 57.9 t -137.4 131.89 45.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.554 0.797 . . . . 0.0 109.313 -179.924 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 7.4 t -84.61 149.66 25.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 109.957 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 24.7 tt0 -102.27 143.69 31.74 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.423 1.077 . . . . 0.0 110.291 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 43' ' ' ILE . . . . . 0.843 HD12 ' O ' ' A' ' 7' ' ' GLY . 78.0 mt -114.91 127.39 72.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 109.322 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . 0.479 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 23.6 t -112.13 125.73 69.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 109.333 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -130.62 142.28 50.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.526 1.141 . . . . 0.0 110.326 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 46' ' ' ASN . . . . . 0.487 ' HB3' ' CE1' ' A' ' 49' ' ' HIS . 4.5 m-80 -160.48 76.95 0.61 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.535 1.147 . . . . 0.0 109.297 179.944 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 83.45 -106.61 2.83 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.542 1.151 . . . . 0.0 111.001 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 24.5 mmtt -108.83 -20.69 12.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.588 0.816 . . . . 0.0 109.295 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 49' ' ' HIS . . . . . 0.487 ' CE1' ' HB3' ' A' ' 46' ' ' ASN . 26.7 p80 -96.41 130.55 43.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.575 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 5.4 m-85 -119.12 155.72 31.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.365 1.041 . . . . 0.0 111.05 179.948 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 51' ' ' LYS . . . . . 0.479 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 0.0 OUTLIER -114.94 155.79 26.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 109.351 179.963 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 64.4 m-85 -122.9 145.09 48.77 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 111.02 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 97.5 m -136.9 141.67 42.73 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.136 . . . . 0.0 110.4 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . 0.559 ' O ' HG13 ' A' ' 60' ' ' VAL . 4.6 tp -108.04 117.09 52.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.143 . . . . 0.0 109.302 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 58.4 m -90.71 51.96 2.09 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.454 1.096 . . . . 0.0 110.396 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 56' ' ' ALA . . . . . 0.401 ' HB1' HD13 ' A' ' 37' ' ' ILE . . . -89.17 140.77 29.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.325 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . -52.03 -31.08 32.1 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.536 1.147 . . . . 0.0 110.986 -179.908 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 17.5 p -58.59 -74.08 0.07 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.531 0.783 . . . . 0.0 110.064 179.942 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.88 -161.98 1.17 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.559 HG13 ' O ' ' A' ' 54' ' ' ILE . 0.0 OUTLIER -129.02 153.41 38.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.153 . . . . 0.0 109.283 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 69.6 mt -130.16 135.48 60.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.42 0 O-C-N 124.483 1.114 . . . . 0.0 109.242 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 26.0 mt-30 -108.84 122.52 47.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.402 1.064 . . . . 0.0 110.29 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 88.9 m-20 -144.23 142.61 30.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.556 1.16 . . . . 0.0 109.302 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 64' ' ' GLU . . . . . . . . . . . . . 22.2 pt-20 -123.96 148.98 46.49 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.579 1.174 . . . . 0.0 110.238 -179.904 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 65' ' ' PHE . . . . . 0.729 ' CE2' HG23 ' A' ' 85' ' ' VAL . 1.3 t80 -147.74 153.08 38.8 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.494 1.121 . . . . 0.0 111.018 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 86.8 m -121.37 144.51 48.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 110.383 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 67' ' ' VAL . . . . . 0.471 ' O ' ' N ' ' A' ' 69' ' ' GLU . 0.9 OUTLIER -61.23 159.93 2.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.423 1.077 . . . . 0.0 109.305 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 68' ' ' GLY . . . . . 0.422 ' N ' ' CG2' ' A' ' 67' ' ' VAL . . . 37.85 29.12 0.05 OUTLIER Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.515 1.135 . . . . 0.0 111.045 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . 0.471 ' N ' ' O ' ' A' ' 67' ' ' VAL . 3.5 mm-40 -125.43 168.9 12.95 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.426 0.721 . . . . 0.0 110.268 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . 0.602 ' CB ' HG22 ' A' ' 84' ' ' VAL . 12.8 pt-20 -127.34 125.94 41.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 110.295 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 71' ' ' CYS . . . . . 0.564 ' HB2' ' CE1' ' A' ' 65' ' ' PHE . 73.6 m -133.31 159.03 41.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 108.316 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 3.5 pt-20 -120.19 122.77 41.68 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.143 . . . . 0.0 110.276 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 19.3 mt -118.47 144.88 45.69 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.444 1.09 . . . . 0.0 109.345 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -76.23 114.67 15.17 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.536 1.148 . . . . 0.0 110.281 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 75' ' ' THR . . . . . 0.69 HG23 HG22 ' A' ' 81' ' ' VAL . 32.4 p -53.87 -176.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.461 1.1 . . . . 0.0 110.397 179.945 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -85.54 -9.45 57.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.564 1.165 . . . . 0.0 111.02 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 77.7 p -98.57 13.92 30.24 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 110.441 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 68.57 49.92 40.73 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.476 1.11 . . . . 0.0 111.009 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 4.2 mm-40 -135.85 147.9 48.43 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.553 0.796 . . . . 0.0 110.297 -179.93 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 39.3 pttt -97.26 121.18 38.87 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.614 1.196 . . . . 0.0 109.331 179.926 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.69 HG22 HG23 ' A' ' 75' ' ' THR . 2.4 m -121.13 152.41 24.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.448 1.092 . . . . 0.0 109.326 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -100.39 114.56 28.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.437 1.086 . . . . 0.0 109.243 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 83' ' ' THR . . . . . 0.825 HG21 ' CE2' ' A' ' 97' ' ' PHE . 2.5 m -105.55 151.25 24.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.154 . . . . 0.0 110.447 179.939 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 84' ' ' VAL . . . . . 0.602 HG22 ' CB ' ' A' ' 70' ' ' GLU . 27.6 t -141.38 132.01 26.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.526 1.142 . . . . 0.0 109.315 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 85' ' ' VAL . . . . . 0.729 HG23 ' CE2' ' A' ' 65' ' ' PHE . 25.1 t -111.38 120.84 62.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 109.261 -179.941 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -117.35 152.28 35.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.476 1.11 . . . . 0.0 110.343 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . 1.042 HD13 ' O ' ' A' ' 87' ' ' LEU . 0.0 OUTLIER -99.87 153.62 19.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.528 1.142 . . . . 0.0 109.353 179.977 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . 0.609 ' N ' HD22 ' A' ' 87' ' ' LEU . 0.2 OUTLIER -148.17 154.85 40.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 110.256 -179.92 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 53.49 -88.6 0.01 OUTLIER Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.458 1.099 . . . . 0.0 110.995 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 90' ' ' ASP . . . . . 0.436 ' N ' ' O ' ' A' ' 88' ' ' GLU . 14.4 t70 -165.25 -43.17 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.532 0.784 . . . . 0.0 109.311 179.953 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 91' ' ' ASN . . . . . 0.448 ' OD1' HD12 ' A' ' 106' ' ' LEU . 0.7 OUTLIER -119.75 31.43 6.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.25 -180.0 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 13.9 tttp -123.84 139.14 54.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 109.354 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -124.64 135.7 53.31 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.517 1.136 . . . . 0.0 109.29 -179.946 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 15.6 t -120.59 116.71 50.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.123 . . . . 0.0 109.333 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 95' ' ' THR . . . . . 0.651 ' HB ' HG22 ' A' ' 85' ' ' VAL . 0.5 OUTLIER -134.59 147.37 50.21 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.482 1.114 . . . . 0.0 110.415 -179.943 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 96' ' ' THR . . . . . 0.486 ' O ' HG23 ' A' ' 83' ' ' THR . 1.3 m -125.27 156.69 38.18 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 110.47 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 97' ' ' PHE . . . . . 0.825 ' CE2' HG21 ' A' ' 83' ' ' THR . 0.2 OUTLIER -143.09 112.56 6.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.137 . . . . 0.0 110.961 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 98' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER 58.81 -138.38 0.79 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.319 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 -87.78 14.34 8.84 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.483 1.114 . . . . 0.0 109.266 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 100' ' ' ILE . . . . . . . . . . . . . 3.1 mt -100.72 135.33 37.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 109.308 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 101' ' ' LYS . . . . . 0.462 ' HG2' ' CG2' ' A' ' 116' ' ' THR . 0.0 OUTLIER -108.57 119.35 39.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.594 1.184 . . . . 0.0 109.279 179.984 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 31.4 p -120.51 156.25 31.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 110.015 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 47.9 t -133.41 121.44 41.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.443 1.089 . . . . 0.0 109.356 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -105.23 139.0 40.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 110.41 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 22.2 tt0 -145.38 139.45 26.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 110.313 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 106' ' ' LEU . . . . . 0.483 ' CD2' HD11 ' A' ' 111' ' ' ILE . 0.9 OUTLIER -101.58 119.2 38.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.263 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 3.7 m-20 -140.31 112.58 7.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.54 1.15 . . . . 0.0 109.333 179.949 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 45.16 -123.39 5.78 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.562 1.163 . . . . 0.0 111.047 -179.951 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . 0.464 ' HB3' ' CB ' ' A' ' 128' ' ' ARG . 5.0 m-20 -104.76 14.6 29.39 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 0.771 . . . . 0.0 109.302 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 110' ' ' ILE . . . . . . . . . . . . . 3.7 mp -112.7 151.94 14.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.561 1.163 . . . . 0.0 109.284 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 111' ' ' ILE . . . . . 0.483 HD11 ' CD2' ' A' ' 106' ' ' LEU . 10.4 mm -128.73 126.12 64.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 109.366 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 72.2 m -103.99 113.0 26.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.452 1.095 . . . . 0.0 110.417 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 9.5 t30 -129.73 134.55 47.69 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 109.277 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -117.46 153.6 32.84 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.469 1.106 . . . . 0.0 110.437 179.94 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -145.51 129.98 17.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.16 . . . . 0.0 110.998 -179.914 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 116' ' ' THR . . . . . 0.462 ' CG2' ' HG2' ' A' ' 101' ' ' LYS . 1.3 t -136.15 124.88 23.85 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 0.0 110.391 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 117' ' ' LEU . . . . . 0.551 ' CD2' ' HB1' ' A' ' 23' ' ' ALA . 0.2 OUTLIER -129.71 114.26 15.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.473 1.108 . . . . 0.0 109.358 179.962 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 56.99 -86.74 0.01 OUTLIER Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 119' ' ' ASP . . . . . 0.424 ' N ' ' O ' ' A' ' 117' ' ' LEU . 48.5 t0 -136.47 28.72 3.01 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.499 0.764 . . . . 0.0 109.261 179.952 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 120' ' ' ILE . . . . . . . . . . . . . 7.8 mm -126.72 119.77 54.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.47 1.106 . . . . 0.0 109.311 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 9.6 p -117.88 132.09 68.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 109.333 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 122' ' ' PHE . . . . . 0.423 ' CE1' ' O ' ' A' ' 123' ' ' LYS . 13.0 t80 -125.58 154.59 42.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.607 1.192 . . . . 0.0 110.999 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 123' ' ' LYS . . . . . 0.423 ' O ' ' CE1' ' A' ' 122' ' ' PHE . 4.5 mtmt -131.67 155.53 47.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 109.281 -179.95 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 17.2 ttt180 -147.94 144.5 28.07 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.548 1.155 . . . . 0.0 110.311 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 3.0 mp -133.65 132.51 57.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 -179.946 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 3.1 m -128.39 163.24 25.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 110.022 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 7.0 tttt -146.95 136.5 22.91 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.554 1.159 . . . . 0.0 109.315 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 128' ' ' ARG . . . . . 0.464 ' CB ' ' HB3' ' A' ' 109' ' ' ASP . 0.1 OUTLIER -72.96 131.86 42.71 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.534 1.146 . . . . 0.0 110.216 -179.923 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 129' ' ' ILE . . . . . 0.756 HD11 ' HB3' ' A' ' 10' ' ' GLN . 43.7 mm . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 109.284 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 86.3 p . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.978 -0.378 . . . . 0.0 109.978 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -154.05 165.12 31.61 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.475 1.11 . . . . 0.0 111.017 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -125.86 131.78 52.32 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.534 0.785 . . . . 0.0 109.341 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' TYR . . . . . . . . . . . . . 39.3 m-85 -134.12 143.83 48.19 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.51 1.131 . . . . 0.0 111.033 179.935 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -122.13 136.12 54.87 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.504 1.128 . . . . 0.0 110.269 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.848 ' O ' HD13 ' A' ' 11' ' ' LEU . 0.0 OUTLIER -41.35 134.23 2.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.432 ' N ' HD22 ' A' ' 11' ' ' LEU . 9.0 tp60 -116.42 -85.37 0.63 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.467 1.104 . . . . 0.0 110.321 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.6 m -103.18 155.16 18.62 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 0.0 110.029 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 19.5 mt-30 -145.0 150.75 37.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.405 1.066 . . . . 0.0 110.27 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -132.24 118.49 19.57 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.503 1.127 . . . . 0.0 110.264 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 17.6 m-80 43.53 53.49 5.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.319 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 67.9 t80 -74.4 -40.25 62.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 110.992 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 5.9 pt-20 -71.02 -25.77 62.81 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 110.295 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -65.53 -34.14 77.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.384 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 5.1 t80 -64.92 -26.15 68.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 110.991 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . 0.659 ' HB3' HD11 ' A' ' 31' ' ' ILE . 0.0 OUTLIER -82.39 -32.18 29.3 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.518 1.136 . . . . 0.0 110.971 -179.92 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -69.97 -27.21 64.54 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.402 1.064 . . . . 0.0 109.306 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.53 -33.64 76.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 109.301 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 36.8 pt -90.87 -22.88 6.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 98.7 51.98 1.34 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.429 1.08 . . . . 0.0 110.99 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.785 HD13 ' HD2' ' A' ' 27' ' ' PRO . 0.3 OUTLIER -97.94 140.17 21.75 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.528 0.781 . . . . 0.0 109.278 180.0 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' PRO . . . . . 0.785 ' HD2' HD13 ' A' ' 26' ' ' LEU . 18.0 Cg_endo -75.04 172.14 16.95 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.505 1.792 . . . . 0.0 110.977 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 5.1 pt-20 -77.18 -32.22 55.94 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.494 1.122 . . . . 0.0 110.333 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 62.4 mm-40 -61.11 -47.51 85.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.152 . . . . 0.0 110.294 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . 0.407 HD23 ' HA ' ' A' ' 30' ' ' LEU . 17.3 mt -71.8 -36.11 70.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.304 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.659 HD11 ' HB3' ' A' ' 21' ' ' MET . 7.0 mt -67.47 -43.83 87.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 109.297 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 1.8 tt0 -74.09 -32.83 63.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 110.257 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.4 tttt -66.16 -40.84 90.84 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 1.157 . . . . 0.0 109.281 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -74.99 -46.19 17.58 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.539 1.15 . . . . 0.0 110.941 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -55.97 -27.03 50.82 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.48 0.753 . . . . 0.0 109.249 -179.922 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 6.8 t70 -75.92 -7.55 54.82 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.495 1.122 . . . . 0.0 109.247 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 30.4 mt -116.71 113.56 43.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.534 1.146 . . . . 0.0 109.275 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . 0.721 ' HB3' HD12 ' A' ' 11' ' ' LEU . 14.8 mttp -61.16 137.97 58.22 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 109.286 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -88.15 119.74 5.42 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.381 1.051 . . . . 0.0 111.065 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' VAL . . . . . . . . . . . . . 44.3 t -118.26 149.64 20.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.489 0.758 . . . . 0.0 109.275 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -135.91 136.24 40.32 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 110.024 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -110.43 154.71 23.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.142 . . . . 0.0 110.277 -179.917 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 43' ' ' ILE . . . . . . . . . . . . . 17.1 mt -117.47 121.51 67.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.32 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . 0.495 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 57.6 t -122.35 135.74 61.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.26 -179.94 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 45' ' ' GLN . . . . . 0.496 ' HB2' ' CE2' ' A' ' 50' ' ' PHE . 0.3 OUTLIER -129.97 145.26 51.63 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.444 1.09 . . . . 0.0 110.318 179.972 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 46' ' ' ASN . . . . . 0.45 ' N ' ' O ' ' A' ' 49' ' ' HIS . 14.4 m-20 -157.03 63.07 0.5 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 109.275 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 47' ' ' GLY . . . . . 0.412 ' O ' ' CB ' ' A' ' 48' ' ' LYS . . . 56.29 83.1 0.05 OUTLIER Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.56 1.163 . . . . 0.0 111.001 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . 0.412 ' CB ' ' O ' ' A' ' 47' ' ' GLY . 0.0 OUTLIER 81.17 -53.57 0.3 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 0.751 . . . . 0.0 109.311 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 49' ' ' HIS . . . . . 0.477 ' CD2' ' C ' ' A' ' 49' ' ' HIS . 0.0 OUTLIER -72.51 129.75 39.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.152 . . . . 0.0 109.561 179.981 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 50' ' ' PHE . . . . . 0.496 ' CE2' ' HB2' ' A' ' 45' ' ' GLN . 6.0 m-85 -128.09 134.41 49.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 111.004 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 51' ' ' LYS . . . . . 0.495 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 0.6 OUTLIER -96.73 152.43 18.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.466 1.104 . . . . 0.0 109.205 -179.935 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -144.38 149.88 36.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.511 1.132 . . . . 0.0 111.013 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 17.2 m -118.03 142.53 47.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 110.441 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 18.1 mt -116.04 132.48 65.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.14 . . . . 0.0 109.322 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 24.3 m -124.37 83.71 2.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 110.461 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -125.57 89.5 3.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.341 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 96.44 47.33 2.38 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.521 1.138 . . . . 0.0 110.966 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 6.2 t 45.6 57.47 4.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 0.788 . . . . 0.0 109.968 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 2.7 ptmt -152.77 129.82 11.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.537 1.148 . . . . 0.0 109.271 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -106.8 154.68 7.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.477 1.111 . . . . 0.0 109.34 179.943 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 64.0 mt -138.86 139.01 41.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.3 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 2.1 pt20 -101.32 118.27 36.64 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.502 1.126 . . . . 0.0 110.324 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 1.9 t-20 -156.33 143.94 19.32 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.507 1.129 . . . . 0.0 109.356 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 64' ' ' GLU . . . . . 0.465 ' HB2' ' CD2' ' A' ' 49' ' ' HIS . 5.4 pm0 -119.93 150.79 39.92 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.555 1.159 . . . . 0.0 110.319 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 46.6 p90 -141.99 138.56 31.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.422 1.076 . . . . 0.0 110.976 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 20.9 m -107.47 155.69 19.78 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.426 1.079 . . . . 0.0 110.417 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 67' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -91.85 151.7 3.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.515 1.134 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 88.95 -29.23 6.03 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.475 1.11 . . . . 0.0 111.006 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 69' ' ' GLU . . . . . 0.417 ' HG3' ' N ' ' A' ' 70' ' ' GLU . 10.3 tt0 -122.14 144.83 48.7 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.524 0.779 . . . . 0.0 110.367 179.902 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 70' ' ' GLU . . . . . 0.417 ' N ' ' HG3' ' A' ' 69' ' ' GLU . 1.4 mt-10 -71.66 126.33 29.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.419 1.074 . . . . 0.0 110.272 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 71' ' ' CYS . . . . . 0.439 ' SG ' HG23 ' A' ' 83' ' ' THR . 18.0 p -93.64 164.66 13.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.547 1.155 . . . . 0.0 108.23 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 19.1 pt-20 -117.75 120.99 39.65 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.112 . . . . 0.0 110.333 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 73' ' ' LEU . . . . . 0.455 HD21 HG21 ' A' ' 83' ' ' THR . 3.1 pp -142.49 143.57 32.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.574 1.171 . . . . 0.0 109.293 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 31.6 mt-10 -90.68 114.49 26.8 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.544 1.152 . . . . 0.0 110.276 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 75' ' ' THR . . . . . . . . . . . . . 50.6 p -54.29 -176.77 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.568 1.167 . . . . 0.0 110.423 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -86.95 -2.89 58.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 110.986 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 7.3 m -97.78 5.16 49.52 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 110.437 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 76.09 51.56 6.81 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.485 1.116 . . . . 0.0 111.023 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -145.75 141.78 28.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.546 0.792 . . . . 0.0 110.24 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.37 116.15 29.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 109.298 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 17.1 m -120.95 146.51 25.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 109.276 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.61 110.84 23.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 83' ' ' THR . . . . . 1.006 HG21 ' CZ ' ' A' ' 97' ' ' PHE . 0.0 OUTLIER -105.9 154.91 19.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 0.0 110.427 179.958 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 84' ' ' VAL . . . . . 0.405 ' O ' ' HA ' ' A' ' 95' ' ' THR . 0.7 OUTLIER -118.29 141.6 36.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 0.0 109.3 -179.979 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 85' ' ' VAL . . . . . . . . . . . . . 40.4 t -120.56 121.65 65.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.454 1.096 . . . . 0.0 109.33 179.935 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 4.8 tt0 -120.15 155.11 33.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 110.307 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . 0.672 HD22 ' C ' ' A' ' 87' ' ' LEU . 0.0 OUTLIER -100.9 152.68 20.26 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.486 1.116 . . . . 0.0 109.318 -179.978 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . 0.424 ' O ' ' N ' ' A' ' 90' ' ' ASP . 1.1 tp10 -146.75 147.37 30.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.55 1.156 . . . . 0.0 110.312 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 58.88 -84.58 0.01 OUTLIER Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.585 1.178 . . . . 0.0 110.999 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 90' ' ' ASP . . . . . 0.424 ' N ' ' O ' ' A' ' 88' ' ' GLU . 1.0 OUTLIER -169.54 -41.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 0.77 . . . . 0.0 109.284 -179.969 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 16.5 p30 -122.11 41.15 3.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.566 1.166 . . . . 0.0 109.342 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 80.0 tttt -136.69 130.19 31.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 109.342 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 1.2 mt -114.59 133.99 55.39 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.509 1.131 . . . . 0.0 109.288 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 14.3 t -118.64 116.92 52.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.3 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 95' ' ' THR . . . . . 0.405 ' HA ' ' O ' ' A' ' 84' ' ' VAL . 0.5 OUTLIER -134.41 147.42 50.46 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.548 1.155 . . . . 0.0 110.379 179.968 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 96' ' ' THR . . . . . . . . . . . . . 2.3 m -126.41 160.25 31.01 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.564 1.165 . . . . 0.0 110.386 -179.952 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 97' ' ' PHE . . . . . 1.006 ' CZ ' HG21 ' A' ' 83' ' ' THR . 3.1 m-85 -142.17 122.39 13.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.108 . . . . 0.0 111.06 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 98' ' ' LYS . . . . . 0.44 ' HG3' ' N ' ' A' ' 99' ' ' ASN . 9.1 ptpp? 43.58 -131.81 0.68 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 109.299 -179.952 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 99' ' ' ASN . . . . . 0.44 ' N ' ' HG3' ' A' ' 98' ' ' LYS . 1.8 m-20 -90.42 17.8 6.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.288 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 100' ' ' ILE . . . . . . . . . . . . . 35.7 mt -102.52 133.44 46.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.332 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -101.65 119.0 38.09 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.485 1.115 . . . . 0.0 109.316 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 4.4 t -120.69 154.41 35.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 110.067 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 21.0 t -141.9 121.11 10.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.552 1.157 . . . . 0.0 109.332 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -107.12 139.11 42.07 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.456 1.097 . . . . 0.0 110.384 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 8.5 tt0 -144.0 135.97 26.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.425 1.078 . . . . 0.0 110.295 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -110.5 123.55 50.13 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.286 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 30.6 t30 -134.5 119.38 18.41 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.46 1.1 . . . . 0.0 109.3 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 46.52 -101.45 0.03 OUTLIER Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.52 1.137 . . . . 0.0 110.96 -179.943 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -127.52 28.7 5.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 0.766 . . . . 0.0 109.293 -179.944 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 110' ' ' ILE . . . . . 0.4 HG23 ' O ' ' A' ' 126' ' ' SER . 51.1 mt -127.48 148.08 32.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 31.5 mt -130.42 131.1 65.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.269 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 3.4 m -124.21 119.1 28.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.105 . . . . 0.0 110.425 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 11.3 p-10 -129.74 136.08 49.22 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 114' ' ' THR . . . . . 0.447 HG22 ' CG2' ' A' ' 121' ' ' VAL . 0.9 OUTLIER -100.83 153.67 19.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 110.366 -179.947 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -145.91 124.08 12.19 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.502 1.127 . . . . 0.0 110.988 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 116' ' ' THR . . . . . 0.441 ' O ' HG23 ' A' ' 116' ' ' THR . 6.3 t -119.16 115.12 23.57 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.528 1.142 . . . . 0.0 110.382 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 117' ' ' LEU . . . . . . . . . . . . . 36.5 tp -144.55 110.92 5.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.276 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 97.79 -59.28 1.05 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.482 1.114 . . . . 0.0 110.949 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 119' ' ' ASP . . . . . . . . . . . . . 3.6 t0 174.67 -35.36 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.457 0.74 . . . . 0.0 109.335 -179.914 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 120' ' ' ILE . . . . . . . . . . . . . 11.7 mt -84.96 121.06 36.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.427 1.08 . . . . 0.0 109.27 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 121' ' ' VAL . . . . . 0.447 ' CG2' HG22 ' A' ' 114' ' ' THR . 6.3 p -94.29 129.17 44.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.455 1.097 . . . . 0.0 109.294 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 122' ' ' PHE . . . . . . . . . . . . . 7.8 t80 -105.76 144.21 32.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 110.946 -179.954 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -120.71 149.58 42.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.57 1.169 . . . . 0.0 109.337 179.93 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 1.4 tmm_? -136.31 130.58 33.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 110.298 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 29.7 mt -129.74 137.1 57.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.506 1.129 . . . . 0.0 109.276 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 126' ' ' SER . . . . . 0.4 ' O ' HG23 ' A' ' 110' ' ' ILE . 73.5 p -141.92 156.5 45.49 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.561 1.163 . . . . 0.0 109.942 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -131.73 153.55 49.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 1.101 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 26.4 ttt85 -66.49 132.52 48.44 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.44 1.087 . . . . 0.0 110.206 -179.935 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 129' ' ' ILE . . . . . . . . . . . . . 47.0 mm . . . . . 0 C--N 1.326 -0.433 0 O-C-N 124.465 1.103 . . . . 0.0 109.301 -179.999 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.983 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -156.66 95.19 1.53 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.457 0.739 . . . . 0.0 110.018 179.953 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -126.3 166.55 16.92 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.585 1.178 . . . . 0.0 110.988 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 64.9 p -106.15 95.74 5.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 110.019 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -94.32 35.58 1.19 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 0.0 110.979 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 18.8 t -134.37 97.0 3.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.987 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -142.38 -166.66 11.07 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.556 1.16 . . . . 0.0 111.032 179.95 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -134.65 141.33 46.55 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.505 0.768 . . . . 0.0 109.376 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' TYR . . . . . 0.561 ' O ' HG13 ' A' ' 40' ' ' VAL . 11.1 m-85 -139.57 138.67 36.43 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.494 1.121 . . . . 0.0 111.003 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . 0.423 ' HA ' HG22 ' A' ' 40' ' ' VAL . 11.5 tt0 -109.65 135.99 49.72 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.563 1.165 . . . . 0.0 110.322 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.746 ' C ' HD22 ' A' ' 11' ' ' LEU . 0.0 OUTLIER -48.99 143.16 5.81 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.465 1.103 . . . . 0.0 109.279 -179.957 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -124.23 -74.99 0.6 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 0.0 110.283 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 15.4 m -124.81 150.82 45.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.437 1.086 . . . . 0.0 110.01 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -145.01 153.92 41.99 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.58 1.175 . . . . 0.0 110.357 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.3 mt-10 -117.66 124.6 48.95 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.518 1.136 . . . . 0.0 110.355 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . 0.514 ' HB3' ' HB3' ' A' ' 19' ' ' ALA . 5.6 m-80 42.84 74.83 0.1 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.529 1.143 . . . . 0.0 109.349 -179.925 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . 0.62 ' CD1' ' N ' ' A' ' 18' ' ' GLU . 41.6 p90 -77.44 -46.54 22.27 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 110.98 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.797 ' HB2' HG21 ' A' ' 31' ' ' ILE . 4.4 pt-20 -64.54 -23.77 67.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.456 1.098 . . . . 0.0 110.326 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 0.514 ' HB3' ' HB3' ' A' ' 16' ' ' ASN . . . -59.4 -40.42 86.56 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.428 1.08 . . . . 0.0 109.299 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . 0.487 ' CD1' ' CE1' ' A' ' 122' ' ' PHE . 14.9 t80 -64.91 -26.17 68.2 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.14 . . . . 0.0 111.037 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . 0.469 ' HG2' HD23 ' A' ' 26' ' ' LEU . 0.0 OUTLIER -81.69 -37.99 26.51 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.526 1.141 . . . . 0.0 111.017 179.968 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.07 -27.75 65.9 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.461 1.101 . . . . 0.0 109.369 179.926 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.5 -36.05 81.77 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.14 . . . . 0.0 109.27 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.405 HD11 HD22 ' A' ' 26' ' ' LEU . 46.0 pt -88.54 -23.81 6.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 109.306 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 99.11 52.22 1.27 Allowed Glycine 0 CA--C 1.531 1.089 0 O-C-N 124.545 1.153 . . . . 0.0 110.977 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.469 HD23 ' HG2' ' A' ' 21' ' ' MET . 1.1 tp -104.98 142.03 23.79 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.612 0.831 . . . . 0.0 109.261 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' PRO . . . . . 0.429 ' O ' HD12 ' A' ' 31' ' ' ILE . 18.3 Cg_endo -74.99 -180.0 5.53 Favored 'Trans proline' 0 C--N 1.361 1.225 0 O-C-N 124.426 1.75 . . . . 0.0 110.983 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 1.8 pt-20 -76.48 -23.16 53.78 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.421 1.076 . . . . 0.0 110.284 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 22.1 mt-10 -62.8 -48.18 80.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 110.278 179.935 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.451 HD12 ' HG ' ' A' ' 26' ' ' LEU . 14.9 mt -71.78 -37.59 70.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.275 -179.937 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.797 HG21 ' HB2' ' A' ' 18' ' ' GLU . 45.9 mt -67.27 -41.36 86.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 109.26 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 29.6 mt-30 -71.72 -26.85 62.65 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.476 1.11 . . . . 0.0 110.243 -179.904 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 12.0 mttt -75.68 -52.19 11.07 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.269 -179.939 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -59.53 -37.53 92.29 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.478 1.112 . . . . 0.0 111.003 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -65.63 -23.07 66.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 0.785 . . . . 0.0 109.278 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 9.2 t0 -87.32 -9.45 54.88 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.924 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 6.6 mm -112.57 134.39 55.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.135 . . . . 0.0 109.296 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.517 ' HB2' HD12 ' A' ' 11' ' ' LEU . 1.2 pttt -74.65 134.83 41.98 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.526 1.141 . . . . 0.0 109.357 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -91.8 93.45 1.82 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.548 1.155 . . . . 0.0 111.025 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' VAL . . . . . 0.561 HG13 ' O ' ' A' ' 9' ' ' TYR . 94.2 t -111.16 128.94 67.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.489 0.758 . . . . 0.0 109.305 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 3.0 m -120.47 120.4 35.78 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 109.922 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 2.6 mt-10 -93.35 140.65 29.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 0.0 110.28 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' ILE . . . . . . . . . . . . . 25.8 mt -115.4 127.09 73.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 0.0 109.357 179.918 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.516 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 24.6 t -116.17 136.22 53.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 0.0 109.318 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.551 ' HB2' ' CE2' ' A' ' 50' ' ' PHE . 1.9 pp0? -129.96 144.45 51.33 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.519 1.137 . . . . 0.0 110.274 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -154.82 87.24 1.14 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.552 1.157 . . . . 0.0 109.351 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 71.82 -65.74 1.14 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.469 1.105 . . . . 0.0 111.032 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . 0.587 ' O ' ' CD1' ' A' ' 50' ' ' PHE . 0.0 OUTLIER -142.22 -46.98 0.34 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.422 0.719 . . . . 0.0 109.326 179.99 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' HIS . . . . . . . . . . . . . 3.1 p80 -71.12 130.43 41.48 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.47 1.106 . . . . 0.0 109.62 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' PHE . . . . . 0.587 ' CD1' ' O ' ' A' ' 48' ' ' LYS . 94.8 m-85 -116.05 134.91 54.45 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.489 1.118 . . . . 0.0 111.006 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . 0.516 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 0.1 OUTLIER -92.83 137.2 32.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 0.0 109.285 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -114.33 158.49 21.39 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.439 1.087 . . . . 0.0 111.051 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . 0.827 HG23 HG12 ' A' ' 60' ' ' VAL . 6.0 m -136.87 141.73 42.79 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 6.1 mt -123.62 116.28 47.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 30.9 m -104.18 69.12 0.92 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 110.448 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' ALA . . . . . 0.765 ' HB3' ' HD2' ' A' ' 59' ' ' LYS . . . -81.61 56.68 3.07 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' GLY . . . . . 0.421 ' O ' ' CB ' ' A' ' 58' ' ' SER . . . 92.9 63.52 1.1 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.539 1.149 . . . . 0.0 110.992 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' SER . . . . . 0.421 ' CB ' ' O ' ' A' ' 57' ' ' GLY . 0.1 OUTLIER 79.18 -61.36 0.34 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.463 0.743 . . . . 0.0 110.074 -179.926 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . 0.765 ' HD2' ' HB3' ' A' ' 56' ' ' ALA . 0.0 OUTLIER -40.39 139.57 0.75 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.3 179.926 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.827 HG12 HG23 ' A' ' 53' ' ' THR . 0.0 OUTLIER -123.65 152.71 29.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.453 1.096 . . . . 0.0 109.251 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 96.2 mt -124.51 132.26 71.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.299 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -103.03 118.74 37.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.435 1.084 . . . . 0.0 110.291 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -155.71 143.7 19.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 109.326 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' GLU . . . . . . . . . . . . . 8.0 pt-20 -115.15 138.39 50.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.152 . . . . 0.0 110.329 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' PHE . . . . . 0.743 ' CE1' HG23 ' A' ' 85' ' ' VAL . 17.9 t80 -129.99 146.93 51.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 0.0 110.972 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 3.0 m -118.58 138.45 52.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 110.385 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 67' ' ' VAL . . . . . 0.705 HG13 HG12 ' A' ' 85' ' ' VAL . 1.7 t -80.82 154.45 4.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.315 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 88.79 -23.12 18.26 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.572 1.17 . . . . 0.0 111.01 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . 0.419 ' HG3' ' N ' ' A' ' 70' ' ' GLU . 5.5 tt0 -124.25 140.92 52.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.464 0.743 . . . . 0.0 110.252 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . 0.419 ' N ' ' HG3' ' A' ' 69' ' ' GLU . 1.6 tt0 -83.17 130.38 35.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 110.243 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 71' ' ' CYS . . . . . 0.491 ' HB2' ' CE2' ' A' ' 65' ' ' PHE . 84.5 m -120.68 172.27 7.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.553 1.158 . . . . 0.0 108.276 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . 0.41 ' HA ' ' O ' ' A' ' 81' ' ' VAL . 9.8 pt-20 -122.55 121.96 37.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 110.354 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -119.12 135.81 54.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 109.286 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 27.9 tt0 -75.94 112.2 12.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 0.0 110.292 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 75' ' ' THR . . . . . 0.4 HG23 ' H ' ' A' ' 75' ' ' THR . 34.2 p -60.15 -168.6 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 0.0 110.413 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 15.2 ptp -89.87 -4.31 57.63 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.501 1.126 . . . . 0.0 111.008 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 98.2 m -98.11 10.8 39.61 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.492 1.12 . . . . 0.0 110.434 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 71.05 25.24 76.09 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.461 1.1 . . . . 0.0 110.986 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -109.88 151.97 26.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.426 0.721 . . . . 0.0 110.327 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 1.2 mtpt -109.16 116.16 31.39 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.454 1.096 . . . . 0.0 109.299 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.41 ' O ' ' HA ' ' A' ' 72' ' ' GLU . 34.6 m -120.81 146.13 26.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 0.0 109.244 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.95 110.9 23.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 109.249 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 1.5 p -105.78 153.4 21.94 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.458 1.099 . . . . 0.0 110.406 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 2.8 p -127.89 146.65 33.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 109.383 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 85' ' ' VAL . . . . . 0.916 HG13 HD21 ' A' ' 93' ' ' LEU . 58.7 t -119.55 118.18 56.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.452 1.095 . . . . 0.0 109.323 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 22.7 tt0 -116.61 146.24 42.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.427 1.079 . . . . 0.0 110.295 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . 0.568 ' C ' HD12 ' A' ' 87' ' ' LEU . 0.4 OUTLIER -120.34 133.58 55.42 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.561 1.163 . . . . 0.0 109.281 -179.989 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -147.71 97.58 2.84 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.497 1.123 . . . . 0.0 110.275 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 128.1 -145.69 16.18 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.515 1.134 . . . . 0.0 110.986 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 33.2 m-20 -109.16 -22.38 12.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 0.785 . . . . 0.0 109.315 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 44.7 m-20 -158.71 68.53 0.46 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 9.4 tttt -147.35 127.63 13.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.148 . . . . 0.0 109.302 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . 0.916 HD21 HG13 ' A' ' 85' ' ' VAL . 3.0 tt -119.11 125.95 50.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.122 . . . . 0.0 109.325 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 21.8 t -119.54 116.88 52.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.574 1.171 . . . . 0.0 109.267 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 95' ' ' THR . . . . . 0.613 HG22 HD23 ' A' ' 93' ' ' LEU . 0.5 OUTLIER -134.03 147.42 50.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.431 1.082 . . . . 0.0 110.429 179.971 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 96' ' ' THR . . . . . . . . . . . . . 1.7 m -121.37 157.91 29.44 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 110.425 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 97' ' ' PHE . . . . . 0.478 ' CB ' ' HB ' ' A' ' 100' ' ' ILE . 0.2 OUTLIER -112.18 171.94 7.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.604 1.19 . . . . 0.0 110.982 -179.951 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 98' ' ' LYS . . . . . 0.469 ' C ' ' O ' ' A' ' 97' ' ' PHE . 0.0 OUTLIER -34.8 -44.17 0.21 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.336 179.94 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 99' ' ' ASN . . . . . 0.415 ' N ' ' HD2' ' A' ' 98' ' ' LYS . 3.0 t-20 -159.17 38.76 0.21 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.276 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 100' ' ' ILE . . . . . 0.486 HD13 HD11 ' A' ' 117' ' ' LEU . 28.1 mt -136.33 120.68 25.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 15.4 pttt -85.33 118.59 24.97 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.546 1.154 . . . . 0.0 109.341 179.923 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -121.22 135.68 55.1 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.513 1.133 . . . . 0.0 110.025 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 63.5 t -123.55 120.98 61.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.42 1.075 . . . . 0.0 109.313 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -108.37 139.11 43.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.406 1.066 . . . . 0.0 110.354 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 14.1 tt0 -144.9 160.5 41.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 110.273 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -118.89 121.72 40.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 109.332 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 3.1 m120 -137.79 96.34 3.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.426 1.079 . . . . 0.0 109.315 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 59.75 -115.81 8.07 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.544 1.153 . . . . 0.0 110.996 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 4.4 m-20 -113.55 15.94 18.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.449 0.735 . . . . 0.0 109.316 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 110' ' ' ILE . . . . . 0.777 HG23 HG23 ' A' ' 125' ' ' ILE . 19.6 mm -117.94 129.28 74.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.516 1.135 . . . . 0.0 109.277 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 51.2 mt -113.58 124.97 70.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.14 . . . . 0.0 109.294 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 24.6 m -105.25 120.12 40.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.556 1.16 . . . . 0.0 110.408 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 7.3 m120 -109.44 140.33 43.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.317 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -116.09 128.44 55.68 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.545 1.153 . . . . 0.0 110.408 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 115' ' ' MET . . . . . 0.714 ' O ' HG23 ' A' ' 121' ' ' VAL . 6.2 mtt -146.13 141.58 27.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.414 1.071 . . . . 0.0 111.007 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 5.0 t -125.41 115.97 21.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.595 1.185 . . . . 0.0 110.396 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 117' ' ' LEU . . . . . 0.486 HD11 HD13 ' A' ' 100' ' ' ILE . 0.1 OUTLIER -144.14 136.82 26.99 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.632 1.208 . . . . 0.0 109.285 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 54.17 28.9 43.51 Favored Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.585 1.178 . . . . 0.0 111.005 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 119' ' ' ASP . . . . . . . . . . . . . 2.0 t0 72.57 6.38 5.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 0.761 . . . . 0.0 109.239 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 120' ' ' ILE . . . . . 0.506 HG21 ' HB1' ' A' ' 19' ' ' ALA . 12.2 mt -105.28 123.28 59.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.525 1.141 . . . . 0.0 109.345 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 121' ' ' VAL . . . . . 0.714 HG23 ' O ' ' A' ' 115' ' ' MET . 8.6 p -117.93 130.76 72.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.445 1.091 . . . . 0.0 109.324 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 122' ' ' PHE . . . . . 0.487 ' CE1' ' CD1' ' A' ' 20' ' ' PHE . 1.7 p90 -137.11 153.41 50.54 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.141 . . . . 0.0 110.988 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 47.2 mtmt -112.52 152.9 28.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.15 . . . . 0.0 109.309 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -120.61 138.39 53.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.561 1.163 . . . . 0.0 110.269 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 125' ' ' ILE . . . . . 0.777 HG23 HG23 ' A' ' 110' ' ' ILE . 4.1 mt -123.24 137.26 57.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.469 1.105 . . . . 0.0 109.295 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 59.6 p -146.4 133.56 20.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 109.951 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 26.5 ttpt -99.35 162.93 12.75 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 109.369 179.945 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 3.8 ttt180 -76.27 100.62 5.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 110.301 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 129' ' ' ILE . . . . . . . . . . . . . 44.0 mt . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 0.0 109.274 179.99 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.005 0 N-CA-C 110.995 -0.842 . . . . 0.0 110.995 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . 0.427 ' O ' ' O ' ' A' ' 3' ' ' MET . 9.5 t -164.1 175.34 10.32 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.437 0.728 . . . . 0.0 110.014 -179.945 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . 0.427 ' O ' ' O ' ' A' ' 2' ' ' SER . 0.0 OUTLIER 37.48 -158.53 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.521 1.138 . . . . 0.0 111.011 179.954 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 62.6 m -147.2 171.82 14.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.419 1.075 . . . . 0.0 110.07 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.527 ' CE2' ' HG ' ' A' ' 106' ' ' LEU . 1.1 m-85 -158.62 84.14 0.83 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.456 1.097 . . . . 0.0 110.996 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 52.1 m -148.84 78.13 1.39 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.501 1.126 . . . . 0.0 109.949 -179.958 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -118.39 -156.09 10.13 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.54 1.15 . . . . 0.0 110.969 179.955 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -122.1 141.19 51.66 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.526 0.78 . . . . 0.0 109.259 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' TYR . . . . . . . . . . . . . 45.7 m-85 -134.9 150.51 50.43 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.145 . . . . 0.0 110.931 -179.958 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 4.5 mt-30 -140.13 133.14 29.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 110.354 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.756 ' C ' HD22 ' A' ' 11' ' ' LEU . 0.0 OUTLIER -48.7 138.43 10.9 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.462 1.101 . . . . 0.0 109.298 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 9.5 mm-40 -113.83 -46.53 3.02 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.533 1.146 . . . . 0.0 110.309 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -147.7 159.82 43.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.976 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.6 pt20 -146.3 143.32 29.07 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.546 1.154 . . . . 0.0 110.274 179.928 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . 0.4 ' O ' ' C ' ' A' ' 16' ' ' ASN . 2.3 tt0 -118.3 118.47 31.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 110.352 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . 0.4 ' C ' ' O ' ' A' ' 15' ' ' GLU . 1.7 m-80 40.43 62.56 1.31 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.288 -179.929 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 28.7 t80 -76.8 -40.04 49.39 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 0.0 110.963 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 8.0 pt-20 -66.36 -21.77 66.25 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 0.0 110.239 -179.901 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -61.24 -34.81 75.75 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.499 1.125 . . . . 0.0 109.287 -179.936 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 6.8 t80 -65.05 -25.68 67.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.433 1.083 . . . . 0.0 111.006 179.929 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . 0.459 ' HB3' ' CB ' ' A' ' 26' ' ' LEU . 5.0 mmt -83.8 -40.83 18.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.439 1.087 . . . . 0.0 111.002 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 4.7 mtmt -71.57 -21.5 61.86 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.525 1.14 . . . . 0.0 109.252 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -65.62 -43.72 88.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 109.314 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.911 HD11 ' CD1' ' A' ' 26' ' ' LEU . 1.3 pt -87.37 -22.43 6.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.557 1.161 . . . . 0.0 109.29 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 98.79 59.12 0.91 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.53 1.144 . . . . 0.0 110.944 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.911 ' CD1' HD11 ' A' ' 24' ' ' ILE . 0.1 OUTLIER -93.62 152.67 41.01 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.502 0.766 . . . . 0.0 109.229 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.96 169.11 23.35 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.499 1.789 . . . . 0.0 111.027 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 1.6 pt-20 -76.76 -23.5 52.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.558 1.162 . . . . 0.0 110.232 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -63.57 -48.11 78.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 110.358 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 13.4 mt -71.96 -37.03 70.0 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.483 1.114 . . . . 0.0 109.214 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 91.1 mt -67.14 -42.0 87.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 0.0 109.345 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -71.19 -26.79 63.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.49 1.119 . . . . 0.0 110.288 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 3.0 mttt -77.07 -54.31 6.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.287 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -49.37 -38.56 27.26 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.504 1.127 . . . . 0.0 111.007 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -60.86 -32.37 71.79 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 0.756 . . . . 0.0 109.329 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 23.4 t0 -84.87 -0.79 55.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.0 109.289 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 25.3 mt -108.39 114.4 46.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.911 ' O ' HG23 ' A' ' 40' ' ' VAL . 0.0 OUTLIER -78.08 111.22 13.75 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.557 1.161 . . . . 0.0 109.374 179.928 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -40.21 102.25 0.02 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.511 1.132 . . . . 0.0 110.983 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' VAL . . . . . 0.911 HG23 ' O ' ' A' ' 38' ' ' LYS . 70.7 t -123.73 129.02 74.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.503 0.766 . . . . 0.0 109.326 179.95 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 7.3 t -159.81 139.16 11.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 109.95 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -113.12 147.9 36.4 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.441 1.088 . . . . 0.0 110.295 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' ILE . . . . . 0.44 HD13 ' HA ' ' A' ' 43' ' ' ILE . 31.2 mm -100.24 124.81 53.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.464 1.102 . . . . 0.0 109.311 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.647 HG21 ' HG2' ' A' ' 51' ' ' LYS . 40.4 t -108.53 120.92 60.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 109.263 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -133.35 111.98 11.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 0.0 110.333 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -162.93 115.79 1.6 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 0.0 109.226 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.405 ' O ' ' HB2' ' A' ' 48' ' ' LYS . . . 83.47 39.55 9.69 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.503 1.127 . . . . 0.0 110.927 179.903 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . 0.405 ' HB2' ' O ' ' A' ' 47' ' ' GLY . 0.6 OUTLIER 73.49 -54.59 0.69 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.491 0.76 . . . . 0.0 109.346 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' HIS . . . . . 0.507 ' CE1' ' HB2' ' A' ' 64' ' ' GLU . 2.4 p80 -70.55 136.31 49.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 0.0 109.608 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' PHE . . . . . 0.553 ' CZ ' ' CD1' ' A' ' 65' ' ' PHE . 52.3 p90 -107.02 152.76 23.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 111.01 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . 0.647 ' HG2' HG21 ' A' ' 44' ' ' VAL . 0.0 OUTLIER -113.66 146.32 39.97 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.55 1.156 . . . . 0.0 109.279 -179.964 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . 0.431 ' N ' ' HG3' ' A' ' 51' ' ' LYS . 13.8 t80 -130.49 158.74 39.1 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.441 1.088 . . . . 0.0 110.959 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . 0.42 ' CG2' HG12 ' A' ' 60' ' ' VAL . 36.8 m -132.1 143.25 49.88 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 1.114 . . . . 0.0 110.434 179.938 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . 0.55 HG22 ' H ' ' A' ' 56' ' ' ALA . 21.8 mt -107.77 134.02 50.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 109.267 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . 0.608 ' O ' HG22 ' A' ' 55' ' ' THR . 23.1 m -118.69 34.85 5.02 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.489 1.118 . . . . 0.0 110.446 179.917 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' ALA . . . . . 0.55 ' H ' HG22 ' A' ' 54' ' ' ILE . . . -97.67 159.98 14.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.287 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 46.54 28.1 3.32 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.506 1.129 . . . . 0.0 110.98 -179.965 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 10.8 t 52.36 33.56 13.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 0.763 . . . . 0.0 109.923 179.868 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.22 144.47 50.76 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.485 1.116 . . . . 0.0 109.268 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.42 HG12 ' CG2' ' A' ' 53' ' ' THR . 0.0 OUTLIER -114.44 149.52 16.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.554 1.159 . . . . 0.0 109.313 -179.982 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 69.2 mt -138.64 131.97 39.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 109.266 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 2.1 pt20 -104.02 118.32 36.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 110.259 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -156.68 147.04 21.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 109.339 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 64' ' ' GLU . . . . . 0.507 ' HB2' ' CE1' ' A' ' 49' ' ' HIS . 0.8 OUTLIER -111.73 147.13 36.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 110.341 179.985 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 65' ' ' PHE . . . . . 0.689 ' CD2' HD11 ' A' ' 73' ' ' LEU . 21.6 t80 -127.2 138.99 53.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 111.003 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 38.1 m -104.06 143.97 32.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 110.349 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 67' ' ' VAL . . . . . 0.725 HG13 HG12 ' A' ' 85' ' ' VAL . 3.9 t -96.34 161.18 2.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.274 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 89.33 -33.16 4.41 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.489 1.118 . . . . 0.0 111.035 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 13.4 pt-20 -124.33 160.84 27.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.571 0.807 . . . . 0.0 110.287 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -79.25 136.96 37.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 110.277 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 71' ' ' CYS . . . . . 0.527 ' HB2' ' CE2' ' A' ' 65' ' ' PHE . 28.1 m -124.88 166.71 15.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.391 1.057 . . . . 0.0 108.335 179.956 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 3.5 pt-20 -98.37 123.12 42.31 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.538 1.149 . . . . 0.0 110.326 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 73' ' ' LEU . . . . . 0.689 HD11 ' CD2' ' A' ' 65' ' ' PHE . 26.6 mt -127.73 137.11 52.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.464 1.102 . . . . 0.0 109.344 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -74.22 119.33 18.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 110.343 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 75' ' ' THR . . . . . 0.499 ' O ' ' CB ' ' A' ' 76' ' ' MET . 17.5 m -62.66 -12.49 23.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 110.388 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 76' ' ' MET . . . . . 0.499 ' CB ' ' O ' ' A' ' 75' ' ' THR . 8.7 ttp 80.85 -4.78 1.74 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.55 1.156 . . . . 0.0 111.021 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 1.5 t -98.13 1.8 47.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 110.398 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 113.22 -37.76 3.49 Favored Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.548 1.155 . . . . 0.0 111.016 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 1.8 mm-40 -85.41 161.29 19.5 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.464 0.743 . . . . 0.0 110.313 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 38.7 pttt -119.38 130.02 55.11 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 0.0 109.322 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 31.7 m -120.77 147.87 24.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.575 1.172 . . . . 0.0 109.267 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . 0.4 ' HA ' ' O ' ' A' ' 71' ' ' CYS . 0.2 OUTLIER -100.68 110.85 23.0 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.491 1.12 . . . . 0.0 109.211 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 83' ' ' THR . . . . . 0.919 HG21 ' CE1' ' A' ' 97' ' ' PHE . 0.0 OUTLIER -105.91 155.13 19.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.419 179.96 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 8.5 p -115.0 145.59 20.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.513 1.133 . . . . 0.0 109.247 -179.942 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 85' ' ' VAL . . . . . 0.725 HG12 HG13 ' A' ' 67' ' ' VAL . 76.1 t -113.17 122.35 67.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.556 1.16 . . . . 0.0 109.262 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -113.9 159.37 19.94 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 110.336 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.9 mt -120.46 137.18 54.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.348 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 34.7 tt0 -132.72 146.36 51.8 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.519 1.137 . . . . 0.0 110.329 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 68.05 -117.62 8.74 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.55 1.156 . . . . 0.0 111.009 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -148.71 22.8 1.0 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 0.777 . . . . 0.0 109.247 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 2.6 t-20 173.93 48.27 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.536 1.148 . . . . 0.0 109.312 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 52.3 mttt -144.61 132.71 21.57 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.455 1.097 . . . . 0.0 109.297 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 4.5 mp -115.86 131.31 56.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.263 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 15.9 t -121.18 116.85 50.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.462 1.101 . . . . 0.0 109.303 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -134.11 147.34 50.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 110.399 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 96' ' ' THR . . . . . . . . . . . . . 2.3 m -121.32 160.31 24.24 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.472 1.107 . . . . 0.0 110.356 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 97' ' ' PHE . . . . . 0.919 ' CE1' HG21 ' A' ' 83' ' ' THR . 0.7 OUTLIER -142.72 121.12 12.37 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.526 1.141 . . . . 0.0 110.969 -179.988 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 98' ' ' LYS . . . . . 0.436 ' HG3' ' N ' ' A' ' 99' ' ' ASN . 7.4 ptpt 43.75 -131.57 0.72 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.483 1.115 . . . . 0.0 109.31 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 99' ' ' ASN . . . . . 0.436 ' N ' ' HG3' ' A' ' 98' ' ' LYS . 0.9 OUTLIER -90.71 18.38 6.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 109.288 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 100' ' ' ILE . . . . . . . . . . . . . 48.5 mt -103.35 135.37 41.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 109.363 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 2.9 tttm -96.25 118.68 33.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.431 1.082 . . . . 0.0 109.285 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -119.63 144.78 46.95 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.545 1.153 . . . . 0.0 110.025 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 98.6 t -146.08 121.12 2.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.56 1.163 . . . . 0.0 109.285 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -109.75 139.11 45.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 0.0 110.404 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -145.7 135.99 23.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.105 . . . . 0.0 110.288 -179.921 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 106' ' ' LEU . . . . . 0.527 ' HG ' ' CE2' ' A' ' 5' ' ' PHE . 0.5 OUTLIER -103.24 122.65 45.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 0.0 109.288 179.951 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 6.9 t-20 -139.17 117.07 11.61 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.526 1.141 . . . . 0.0 109.246 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 56.87 -131.88 52.02 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.489 1.118 . . . . 0.0 110.965 179.92 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -103.63 13.67 32.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.551 0.795 . . . . 0.0 109.309 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 110' ' ' ILE . . . . . . . . . . . . . 90.3 mt -113.32 155.31 14.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.454 1.096 . . . . 0.0 109.293 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 49.2 mt -134.97 117.26 21.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.143 . . . . 0.0 109.293 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 7.6 m -101.51 141.0 35.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.133 . . . . 0.0 110.381 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 14.5 t-20 -127.15 129.65 48.3 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.508 1.13 . . . . 0.0 109.304 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 1.2 p -101.3 127.54 47.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.559 1.162 . . . . 0.0 110.446 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 4.0 mmt -131.46 125.38 32.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.11 . . . . 0.0 111.028 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -124.65 126.66 46.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.154 . . . . 0.0 110.395 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 117' ' ' LEU . . . . . 0.41 ' O ' ' N ' ' A' ' 119' ' ' ASP . 0.5 OUTLIER -125.3 100.98 6.76 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.516 1.135 . . . . 0.0 109.318 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 63.15 -79.03 0.03 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.501 1.125 . . . . 0.0 111.015 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 119' ' ' ASP . . . . . 0.41 ' N ' ' O ' ' A' ' 117' ' ' LEU . 18.0 p-10 -139.04 20.27 2.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 0.764 . . . . 0.0 109.286 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 120' ' ' ILE . . . . . 0.426 ' CG2' ' CZ ' ' A' ' 122' ' ' PHE . 22.4 mt -118.06 119.44 61.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 7.5 p -114.33 127.25 71.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.44 1.088 . . . . 0.0 109.311 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 122' ' ' PHE . . . . . 0.426 ' CZ ' ' CG2' ' A' ' 120' ' ' ILE . 38.8 m-85 -118.12 166.97 11.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.568 1.168 . . . . 0.0 110.992 179.936 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 6.1 tttm -134.74 157.64 46.19 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.468 1.105 . . . . 0.0 109.274 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 3.6 ttt85 -135.55 138.92 43.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.326 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 4.2 mp -131.43 124.86 55.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.435 1.085 . . . . 0.0 109.288 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 40.4 m -152.97 127.01 9.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.11 . . . . 0.0 110.002 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -99.55 168.56 9.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.597 1.186 . . . . 0.0 109.262 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 2.5 ttt85 -68.32 133.55 48.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 110.28 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 129' ' ' ILE . . . . . 0.695 ' O ' HG22 ' A' ' 129' ' ' ILE . 37.8 mt . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.507 1.129 . . . . 0.0 109.323 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 N-CA-C 110.953 -0.859 . . . . 0.0 110.953 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -161.51 126.96 3.62 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.492 0.76 . . . . 0.0 109.957 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER 60.97 152.84 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.499 1.125 . . . . 0.0 111.014 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 3.8 m 61.6 154.47 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.988 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER 177.13 93.37 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 0.0 111.006 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -76.7 114.53 15.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.145 . . . . 0.0 109.967 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -139.86 -179.28 17.62 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.532 1.145 . . . . 0.0 110.951 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -112.83 132.96 55.05 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.527 0.78 . . . . 0.0 109.381 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' TYR . . . . . 0.576 ' CE2' ' CB ' ' A' ' 126' ' ' SER . 3.1 t80 -112.37 134.61 53.81 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 110.961 -179.924 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . 0.515 ' HG2' HG22 ' A' ' 40' ' ' VAL . 0.2 OUTLIER -133.19 125.02 28.49 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.431 1.082 . . . . 0.0 110.28 179.986 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.722 HD12 ' N ' ' A' ' 12' ' ' GLN . 0.4 OUTLIER -60.42 113.77 2.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.135 . . . . 0.0 109.339 179.973 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.722 ' N ' HD12 ' A' ' 11' ' ' LEU . 4.5 mt-30 -92.18 -59.95 1.97 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 110.291 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -142.81 154.28 44.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.43 1.082 . . . . 0.0 110.035 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 38.2 tt0 -143.39 154.21 43.48 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.553 1.158 . . . . 0.0 110.272 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.3 pt-20 -126.41 122.47 35.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.463 1.102 . . . . 0.0 110.307 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 10.1 m120 57.03 49.21 14.21 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.477 1.11 . . . . 0.0 109.295 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . 0.454 ' CD1' ' N ' ' A' ' 18' ' ' GLU . 21.6 p90 -69.09 -37.75 78.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 111.032 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.994 ' HG2' HG21 ' A' ' 31' ' ' ILE . 7.1 mt-10 -64.39 -43.27 94.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 0.0 110.312 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 0.492 ' HB3' ' HE1' ' A' ' 122' ' ' PHE . . . -43.09 -39.39 2.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.338 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 15.6 t80 -64.46 -42.14 96.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.42 1.075 . . . . 0.0 110.993 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . 0.53 ' HG3' HD22 ' A' ' 26' ' ' LEU . 0.0 OUTLIER -75.0 -36.26 61.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.556 1.16 . . . . 0.0 110.967 -179.959 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 16.9 mmtt -69.97 -25.73 63.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.25 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -67.12 -37.18 83.42 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.566 1.166 . . . . 0.0 109.305 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 1.01 ' CD1' HD13 ' A' ' 26' ' ' LEU . 23.8 pt -89.55 -23.22 6.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.487 1.117 . . . . 0.0 109.338 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 96.04 50.54 1.9 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.458 1.099 . . . . 0.0 110.974 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 1.01 HD13 ' CD1' ' A' ' 24' ' ' ILE . 1.3 mp -91.93 149.46 38.94 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.536 0.786 . . . . 0.0 109.27 -179.928 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' PRO . . . . . 0.638 ' O ' HD12 ' A' ' 31' ' ' ILE . 18.4 Cg_endo -74.95 171.14 18.89 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.52 1.8 . . . . 0.0 110.996 -179.946 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 2.6 tt0 -76.52 -40.93 48.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.458 1.099 . . . . 0.0 110.315 179.938 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -57.36 -39.27 75.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 110.32 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.553 HD12 ' CG ' ' A' ' 27' ' ' PRO . 20.0 mt -71.98 -44.68 63.13 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.536 1.147 . . . . 0.0 109.27 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.994 HG21 ' HG2' ' A' ' 18' ' ' GLU . 21.2 mt -64.23 -45.32 96.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.552 1.158 . . . . 0.0 109.294 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 15.8 tt0 -67.54 -27.01 66.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.145 . . . . 0.0 110.262 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.3 mttp -78.48 -5.14 51.72 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.553 1.158 . . . . 0.0 109.294 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -115.42 -44.56 0.65 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.521 1.138 . . . . 0.0 111.013 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 14.0 pttt -67.01 -21.47 65.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.561 0.8 . . . . 0.0 109.259 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 38.2 t70 -85.96 -11.42 53.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.261 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 19.6 mt -118.77 119.67 61.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.301 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.939 ' O ' HG23 ' A' ' 40' ' ' VAL . 0.9 OUTLIER -63.81 94.96 0.1 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 109.231 -179.955 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -39.54 111.96 0.23 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.534 1.146 . . . . 0.0 111.059 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' VAL . . . . . 0.939 HG23 ' O ' ' A' ' 38' ' ' LYS . 73.6 t -116.81 141.08 36.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.483 0.755 . . . . 0.0 109.341 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 59.8 p -153.79 142.23 20.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 0.0 109.971 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 7.4 mt-10 -108.18 137.86 45.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 110.283 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' ILE . . . . . . . . . . . . . 14.7 mt -98.7 123.34 51.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.432 1.083 . . . . 0.0 109.283 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.494 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 53.7 t -107.88 132.21 56.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.365 179.95 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.492 ' HB2' ' CE1' ' A' ' 50' ' ' PHE . 1.3 pp0? -128.99 150.03 50.57 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.556 1.16 . . . . 0.0 110.31 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' ASN . . . . . 0.438 ' N ' ' O ' ' A' ' 49' ' ' HIS . 12.4 m-20 -162.18 64.38 0.23 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 109.325 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.416 ' O ' ' CB ' ' A' ' 48' ' ' LYS . . . 52.92 84.6 0.03 OUTLIER Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.543 1.152 . . . . 0.0 110.979 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . 0.416 ' CB ' ' O ' ' A' ' 47' ' ' GLY . 2.4 mttp 81.41 -53.43 0.28 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 0.758 . . . . 0.0 109.299 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' HIS . . . . . 0.524 ' CD2' ' OG1' ' A' ' 66' ' ' THR . 12.0 m170 -72.25 129.15 37.75 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.583 1.177 . . . . 0.0 109.618 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' PHE . . . . . 0.492 ' CE1' ' HB2' ' A' ' 45' ' ' GLN . 3.9 m-85 -131.19 136.51 48.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 0.0 110.961 -179.947 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . 0.494 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 4.7 mttt -103.84 153.29 20.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.148 . . . . 0.0 109.245 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -136.17 157.33 47.07 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.496 1.122 . . . . 0.0 110.982 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . 0.527 HG23 HG12 ' A' ' 60' ' ' VAL . 2.7 m -135.23 143.16 46.2 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 110.431 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . 0.564 HD12 ' HB ' ' A' ' 61' ' ' ILE . 37.3 mt -110.86 120.48 61.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.338 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . 0.411 ' O ' HG22 ' A' ' 55' ' ' THR . 67.1 m -107.89 51.54 0.74 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.556 1.16 . . . . 0.0 110.368 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' ALA . . . . . 0.4 ' O ' ' C ' ' A' ' 57' ' ' GLY . . . -84.36 132.93 34.55 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' GLY . . . . . 0.4 ' C ' ' O ' ' A' ' 56' ' ' ALA . . . 37.71 -103.85 0.03 OUTLIER Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.562 1.164 . . . . 0.0 111.082 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -137.51 74.95 1.5 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.504 0.767 . . . . 0.0 110.022 179.91 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 16.6 pttm -177.02 131.3 0.18 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.461 1.101 . . . . 0.0 109.277 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.527 HG12 HG23 ' A' ' 53' ' ' THR . 0.0 OUTLIER -115.58 152.83 17.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.343 -179.99 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 61' ' ' ILE . . . . . 0.564 ' HB ' HD12 ' A' ' 54' ' ' ILE . 42.7 mt -128.55 139.46 51.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.443 1.089 . . . . 0.0 109.297 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 2.5 pt20 -108.79 119.36 39.32 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.531 1.144 . . . . 0.0 110.281 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -156.4 142.04 17.76 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 109.305 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 64' ' ' GLU . . . . . . . . . . . . . 24.1 pt-20 -120.99 140.58 51.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 110.293 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 8.1 p90 -134.93 148.33 50.02 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 111.043 179.965 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 66' ' ' THR . . . . . 0.524 ' OG1' ' CD2' ' A' ' 49' ' ' HIS . 19.2 m -116.39 154.58 30.03 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 110.438 179.909 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 67' ' ' VAL . . . . . 0.855 HG23 ' HB ' ' A' ' 85' ' ' VAL . 1.1 p -83.57 -161.87 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 109.258 -179.898 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 68' ' ' GLY . . . . . 0.63 ' N ' HG13 ' A' ' 67' ' ' VAL . . . 77.98 -50.38 3.34 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.578 1.174 . . . . 0.0 111.003 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 11.0 pt-20 -125.16 169.29 12.36 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.572 0.807 . . . . 0.0 110.309 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . 0.425 ' HA ' ' O ' ' A' ' 83' ' ' THR . 8.6 pt-20 -81.61 125.85 31.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.23 -179.935 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 71' ' ' CYS . . . . . 0.412 ' O ' ' HA ' ' A' ' 82' ' ' LYS . 57.2 m -106.11 164.17 12.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.089 . . . . 0.0 108.255 -179.944 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . 0.464 ' O ' HD23 ' A' ' 73' ' ' LEU . 0.4 OUTLIER -87.18 144.57 26.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 110.185 -179.931 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 73' ' ' LEU . . . . . 0.877 HD12 HG21 ' A' ' 83' ' ' THR . 19.5 mt -133.07 147.1 52.18 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.605 1.191 . . . . 0.0 109.39 179.927 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 31.9 mt-10 -103.49 111.94 24.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.421 1.076 . . . . 0.0 110.343 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 75' ' ' THR . . . . . 0.441 HG22 ' N ' ' A' ' 76' ' ' MET . 4.0 m -56.93 -90.51 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.516 1.135 . . . . 0.0 110.446 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 76' ' ' MET . . . . . 0.441 ' N ' HG22 ' A' ' 75' ' ' THR . 2.1 mtm 177.98 -34.76 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 0.0 111.002 179.929 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 17.2 p -84.14 8.18 16.45 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.585 1.178 . . . . 0.0 110.409 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 93.17 45.51 3.53 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.493 1.12 . . . . 0.0 111.007 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -129.93 131.17 45.89 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.463 0.743 . . . . 0.0 110.286 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 3.9 pttp -113.14 119.8 39.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.318 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 0.7 OUTLIER -121.89 147.7 25.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.483 1.115 . . . . 0.0 109.248 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . 0.412 ' HA ' ' O ' ' A' ' 71' ' ' CYS . 0.0 OUTLIER -101.21 110.4 22.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 109.26 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 83' ' ' THR . . . . . 0.877 HG21 HD12 ' A' ' 73' ' ' LEU . 0.0 OUTLIER -106.47 154.57 20.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 110.349 -179.993 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 4.2 p -121.36 146.33 26.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.271 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 85' ' ' VAL . . . . . 0.855 ' HB ' HG23 ' A' ' 67' ' ' VAL . 94.6 t -118.66 127.2 75.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 109.263 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 86' ' ' GLN . . . . . 0.434 ' N ' ' O ' ' A' ' 94' ' ' VAL . 2.2 mt-30 -118.63 153.74 33.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.112 . . . . 0.0 110.284 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . 0.59 ' C ' HD12 ' A' ' 87' ' ' LEU . 0.7 OUTLIER -106.66 141.29 38.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.458 1.099 . . . . 0.0 109.292 -179.93 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -144.9 158.07 43.93 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 1.109 . . . . 0.0 110.304 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 58.69 -120.42 22.29 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.432 1.083 . . . . 0.0 110.995 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -121.02 -41.55 2.54 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 0.763 . . . . 0.0 109.286 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 65.3 m-80 -138.08 50.29 1.91 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.116 . . . . 0.0 109.337 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 3.1 mtmt -119.62 145.54 46.35 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.511 1.132 . . . . 0.0 109.264 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . 0.489 HD23 ' CG1' ' A' ' 85' ' ' VAL . 1.3 mp -129.84 127.39 40.14 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 109.299 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 94' ' ' VAL . . . . . 0.434 ' O ' ' N ' ' A' ' 86' ' ' GLN . 16.2 t -116.97 116.84 53.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.484 1.115 . . . . 0.0 109.35 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -133.89 147.17 51.1 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 110.363 -179.92 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 96' ' ' THR . . . . . . . . . . . . . 1.7 m -123.67 158.28 31.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.122 . . . . 0.0 110.418 179.935 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 97' ' ' PHE . . . . . 0.488 ' O ' ' C ' ' A' ' 98' ' ' LYS . 0.0 OUTLIER -114.65 172.28 7.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.11 . . . . 0.0 111.059 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 98' ' ' LYS . . . . . 0.488 ' C ' ' O ' ' A' ' 97' ' ' PHE . 0.0 OUTLIER -33.37 -43.6 0.12 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.471 1.107 . . . . 0.0 109.268 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 99' ' ' ASN . . . . . 0.459 ' N ' ' CD ' ' A' ' 98' ' ' LYS . 0.2 OUTLIER -163.19 44.56 0.12 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.112 . . . . 0.0 109.28 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 100' ' ' ILE . . . . . 0.466 ' HB ' ' CB ' ' A' ' 97' ' ' PHE . 59.7 mt -138.18 124.9 26.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 0.0 109.364 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 11.2 tptt -84.75 119.92 25.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 109.25 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 9.0 t -121.05 150.09 41.7 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.443 1.09 . . . . 0.0 110.057 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 103' ' ' VAL . . . . . 0.416 ' N ' ' OG1' ' A' ' 114' ' ' THR . 24.8 t -141.09 121.18 12.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.135 . . . . 0.0 109.302 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -109.5 139.11 44.89 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.578 1.174 . . . . 0.0 110.414 -179.951 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 16.7 pt-20 -145.79 155.62 43.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.433 1.083 . . . . 0.0 110.31 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 8.8 tp -117.87 118.96 33.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 107' ' ' ASN . . . . . 0.434 ' O ' ' N ' ' A' ' 109' ' ' ASP . 17.0 t30 -133.5 122.36 23.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.137 . . . . 0.0 109.323 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 37.98 -95.78 0.01 OUTLIER Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.495 1.122 . . . . 0.0 110.989 -179.945 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . 0.434 ' N ' ' O ' ' A' ' 107' ' ' ASN . 92.3 m-20 -135.18 17.33 3.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.427 0.722 . . . . 0.0 109.263 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 110' ' ' ILE . . . . . . . . . . . . . 11.8 mm -117.9 126.79 75.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 109.31 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -117.44 120.99 66.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.13 . . . . 0.0 109.327 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 94.0 m -102.19 133.91 46.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 110.462 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 6.2 t-20 -116.44 130.38 56.73 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.556 1.16 . . . . 0.0 109.338 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 114' ' ' THR . . . . . 0.416 ' OG1' ' N ' ' A' ' 103' ' ' VAL . 23.0 p -99.07 125.82 44.66 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.554 1.159 . . . . 0.0 110.441 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -136.03 125.73 25.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 111.086 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 1.9 t -114.53 116.28 28.57 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.476 1.11 . . . . 0.0 110.407 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 117' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -136.01 134.68 38.79 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.485 1.116 . . . . 0.0 109.291 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 50.41 37.08 31.57 Favored Glycine 0 CA--C 1.529 0.912 0 O-C-N 124.484 1.115 . . . . 0.0 111.001 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 119' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER 67.27 22.65 9.57 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.454 0.738 . . . . 0.0 109.34 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 120' ' ' ILE . . . . . . . . . . . . . 9.1 mt -119.31 119.71 61.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.511 1.132 . . . . 0.0 109.31 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 11.1 p -104.01 128.01 57.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.14 . . . . 0.0 109.333 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 122' ' ' PHE . . . . . 0.492 ' HE1' ' HB3' ' A' ' 19' ' ' ALA . 34.9 m-85 -112.87 159.7 18.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 111.01 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 19.6 ttmt -115.37 140.57 49.01 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 109.308 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 31.3 mtt85 -121.01 135.84 55.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.417 1.073 . . . . 0.0 110.262 -179.944 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 3.4 mt -131.01 122.87 52.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.295 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 126' ' ' SER . . . . . 0.576 ' CB ' ' CE2' ' A' ' 9' ' ' TYR . 28.2 t -143.55 140.57 30.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 109.983 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 3.5 ttpt -101.8 156.45 17.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.281 179.941 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 14.2 ttp85 -65.37 105.98 1.27 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.091 . . . . 0.0 110.327 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 129' ' ' ILE . . . . . . . . . . . . . 56.9 mt . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 0.0 109.267 -179.976 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.006 0 N-CA-C 110.989 -0.844 . . . . 0.0 110.989 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -171.64 107.22 0.23 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.482 0.754 . . . . 0.0 110.003 -179.956 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 5.3 ttp -119.02 106.06 12.06 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 110.987 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . 0.435 ' O ' ' CG ' ' A' ' 5' ' ' PHE . 95.9 p -172.47 146.92 1.82 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 110.016 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.435 ' CG ' ' O ' ' A' ' 4' ' ' SER . 92.5 m-85 -160.41 68.76 0.37 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 111.011 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 4.7 t -80.78 93.53 6.24 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.507 1.129 . . . . 0.0 109.925 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -134.44 -173.37 13.11 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.474 1.109 . . . . 0.0 111.02 179.941 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -114.97 133.7 55.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 0.781 . . . . 0.0 109.301 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' TYR . . . . . 0.728 ' CZ ' HD12 ' A' ' 111' ' ' ILE . 47.3 m-85 -121.5 146.13 47.24 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 111.077 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -121.61 139.43 53.54 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.576 1.172 . . . . 0.0 110.326 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.772 HD22 ' O ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -59.4 129.92 44.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.308 179.964 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 6.3 mm100 -100.83 -52.75 3.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 110.359 179.928 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -147.62 163.87 35.26 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.432 1.083 . . . . 0.0 110.036 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -139.85 149.49 43.51 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.45 1.094 . . . . 0.0 110.319 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 9.9 tt0 -137.92 125.21 21.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 110.31 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 39.7 m-80 49.26 48.01 21.53 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.535 1.147 . . . . 0.0 109.366 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 74.2 t80 -75.45 -37.87 60.05 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.541 1.151 . . . . 0.0 110.96 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 7.6 mt-10 -66.94 -22.2 65.95 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.141 . . . . 0.0 110.229 -179.936 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -63.59 -42.2 98.3 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.511 1.132 . . . . 0.0 109.248 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . 0.569 ' CE1' ' HB2' ' A' ' 117' ' ' LEU . 14.2 t80 -64.79 -27.62 69.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 111.029 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . 0.442 ' HB3' HD11 ' A' ' 31' ' ' ILE . 0.0 OUTLIER -81.58 -35.96 29.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 111.004 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.21 -27.65 65.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.314 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.25 -36.81 83.96 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.468 1.105 . . . . 0.0 109.327 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 44.7 pt -86.48 -23.48 6.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.337 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 99.71 46.23 1.98 Allowed Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.514 1.133 . . . . 0.0 110.95 179.933 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.747 HD13 ' HD2' ' A' ' 27' ' ' PRO . 0.3 OUTLIER -91.48 137.58 25.83 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.519 0.776 . . . . 0.0 109.324 179.981 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' PRO . . . . . 0.747 ' HD2' HD13 ' A' ' 26' ' ' LEU . 18.2 Cg_endo -74.95 172.07 17.07 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.569 1.826 . . . . 0.0 110.985 179.928 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -75.73 -30.99 59.43 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.517 1.135 . . . . 0.0 110.289 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -61.88 -47.07 86.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.45 1.094 . . . . 0.0 110.316 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 18.7 mt -71.82 -36.43 70.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.576 1.172 . . . . 0.0 109.319 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.485 HD12 ' O ' ' A' ' 27' ' ' PRO . 32.0 mt -67.5 -44.49 86.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.46 1.1 . . . . 0.0 109.341 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 4.1 tt0 -70.36 -27.0 63.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 1.101 . . . . 0.0 110.356 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -78.01 -44.12 27.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.34 179.928 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -69.83 -36.48 74.41 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.535 1.147 . . . . 0.0 110.985 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 1.5 tttt -64.0 -22.73 67.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 0.785 . . . . 0.0 109.273 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 7.7 t70 -83.55 -8.78 59.27 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.477 1.111 . . . . 0.0 109.331 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' ILE . . . . . 0.443 ' O ' ' N ' ' A' ' 39' ' ' GLY . 54.6 mt -107.51 108.28 24.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 0.0 109.305 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 13.7 mttp -54.55 90.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.422 1.076 . . . . 0.0 109.326 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' GLY . . . . . 0.443 ' N ' ' O ' ' A' ' 37' ' ' ILE . . . -54.31 108.28 0.85 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.523 1.139 . . . . 0.0 110.963 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' VAL . . . . . 0.43 HG23 ' O ' ' A' ' 9' ' ' TYR . 9.8 p -103.66 141.74 18.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.394 0.702 . . . . 0.0 109.3 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 84.5 p -116.02 112.08 21.27 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.512 1.132 . . . . 0.0 110.036 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -93.03 127.24 38.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.436 1.085 . . . . 0.0 110.263 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' ILE . . . . . 0.612 HG23 ' HE2' ' A' ' 50' ' ' PHE . 20.9 mt -108.95 121.19 61.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.444 1.09 . . . . 0.0 109.306 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.491 ' O ' ' CD2' ' A' ' 50' ' ' PHE . 42.9 t -109.63 123.7 65.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.501 1.126 . . . . 0.0 109.252 -179.934 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -134.41 127.25 31.18 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.126 . . . . 0.0 110.299 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 7.9 t-20 -143.17 78.98 1.63 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.476 1.11 . . . . 0.0 109.277 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 82.64 -102.08 2.31 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.516 1.135 . . . . 0.0 110.967 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 15.4 mmtp -110.25 -13.46 14.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 0.774 . . . . 0.0 109.345 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' HIS . . . . . . . . . . . . . 12.3 m170 -97.02 130.99 44.26 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.601 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' PHE . . . . . 0.612 ' HE2' HG23 ' A' ' 43' ' ' ILE . 0.8 OUTLIER -127.22 132.55 50.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.155 . . . . 0.0 111.003 180.0 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . 0.488 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 1.3 mtmm -105.05 154.14 20.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 38.0 t80 -133.35 157.72 44.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 110.982 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . 0.627 HG23 HG12 ' A' ' 60' ' ' VAL . 13.7 m -128.52 143.11 50.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 110.404 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 8.6 mt -115.76 130.86 69.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.446 1.091 . . . . 0.0 109.278 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 41.6 m -123.46 73.06 1.16 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.435 1.084 . . . . 0.0 110.395 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -117.05 89.41 3.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 109.323 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 103.01 40.41 2.47 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.446 1.091 . . . . 0.0 110.946 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 4.6 t 52.26 35.33 16.68 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.497 0.763 . . . . 0.0 109.961 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 9.7 pttt -122.78 169.62 10.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.578 1.174 . . . . 0.0 109.266 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.627 HG12 HG23 ' A' ' 53' ' ' THR . 0.1 OUTLIER -132.93 153.94 38.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.47 1.106 . . . . 0.0 109.34 -179.944 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 21.1 mt -137.5 137.17 46.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 109.306 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 1.1 pp0? -100.56 120.72 40.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 110.294 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 8.3 m-20 -156.46 142.23 17.85 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 64' ' ' GLU . . . . . . . . . . . . . 6.5 pt-20 -115.31 151.29 34.84 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.51 1.131 . . . . 0.0 110.277 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 1.6 t80 -137.96 140.9 40.47 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.456 1.098 . . . . 0.0 111.022 179.945 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 72.2 m -116.87 153.95 31.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 67' ' ' VAL . . . . . 0.795 HG13 HG13 ' A' ' 85' ' ' VAL . 0.4 OUTLIER -94.55 148.42 4.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.094 . . . . 0.0 109.289 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 85.25 -15.24 45.98 Favored Glycine 0 CA--C 1.528 0.891 0 O-C-N 124.514 1.134 . . . . 0.0 111.016 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 19.1 mm-40 -124.66 150.54 45.97 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 0.726 . . . . 0.0 110.333 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -86.24 136.91 32.99 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 110.324 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 71' ' ' CYS . . . . . . . . . . . . . 7.7 m -125.94 149.31 48.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 108.271 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . 0.405 ' HA ' ' O ' ' A' ' 81' ' ' VAL . 5.4 tt0 -110.37 118.55 36.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 110.264 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -124.83 142.88 51.13 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.611 1.194 . . . . 0.0 109.327 179.955 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . 0.4 ' HA ' ' O ' ' A' ' 79' ' ' GLU . 1.6 mp0 -74.19 112.17 10.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.255 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 75' ' ' THR . . . . . . . . . . . . . 88.8 m -41.96 -65.74 0.42 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.145 . . . . 0.0 110.358 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 3.7 tpp 176.69 -34.48 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 0.0 111.007 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 58.3 m -86.72 8.65 21.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.122 . . . . 0.0 110.455 179.92 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 104.86 -29.21 12.16 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.489 1.118 . . . . 0.0 110.955 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 79' ' ' GLU . . . . . 0.4 ' O ' ' HA ' ' A' ' 74' ' ' GLU . 3.2 mt-10 -49.21 133.04 19.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.554 0.797 . . . . 0.0 110.302 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.48 112.8 22.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.426 1.079 . . . . 0.0 109.353 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.405 ' O ' ' HA ' ' A' ' 72' ' ' GLU . 4.3 m -120.66 150.39 23.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.547 1.155 . . . . 0.0 109.337 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.67 110.92 23.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.448 1.093 . . . . 0.0 109.245 -179.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 83' ' ' THR . . . . . 0.754 HG22 ' HA ' ' A' ' 97' ' ' PHE . 1.5 p -105.76 152.25 23.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 0.0 110.412 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -121.03 133.46 67.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.578 1.174 . . . . 0.0 109.314 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 85' ' ' VAL . . . . . 0.795 HG13 HG13 ' A' ' 67' ' ' VAL . 0.3 OUTLIER -104.87 125.5 59.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 109.301 -179.978 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -119.06 160.22 22.45 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.466 1.104 . . . . 0.0 110.326 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . 0.646 ' C ' HD12 ' A' ' 87' ' ' LEU . 1.4 pp -114.34 142.6 46.12 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.554 1.159 . . . . 0.0 109.222 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -144.16 160.5 40.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 110.317 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 64.44 -135.41 39.13 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.477 1.11 . . . . 0.0 111.014 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -110.42 -18.17 13.3 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.522 0.777 . . . . 0.0 109.223 -179.945 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 13.7 p30 -167.54 66.27 0.08 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.461 1.101 . . . . 0.0 109.334 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 7.2 mttt -138.35 137.46 37.36 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 109.314 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . 0.483 HD13 ' HA ' ' A' ' 93' ' ' LEU . 3.2 mm? -112.92 128.75 56.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.321 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 23.4 t -119.87 116.97 52.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 0.0 109.319 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 95' ' ' THR . . . . . 0.508 ' HB ' HG23 ' A' ' 85' ' ' VAL . 0.5 OUTLIER -134.05 147.34 50.91 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 110.438 179.962 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 96' ' ' THR . . . . . 0.549 ' O ' HG22 ' A' ' 83' ' ' THR . 2.6 m -120.12 161.15 21.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.415 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 97' ' ' PHE . . . . . 0.754 ' HA ' HG22 ' A' ' 83' ' ' THR . 11.4 m-85 -134.65 164.45 27.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.524 1.14 . . . . 0.0 111.023 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 98' ' ' LYS . . . . . 0.475 ' C ' ' CD ' ' A' ' 98' ' ' LYS . 0.1 OUTLIER -46.52 115.45 1.03 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 99' ' ' ASN . . . . . 0.441 ' N ' ' HD3' ' A' ' 98' ' ' LYS . 24.8 t30 45.31 24.45 0.16 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.5 1.125 . . . . 0.0 109.271 179.905 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 100' ' ' ILE . . . . . 0.456 ' HB ' ' CB ' ' A' ' 97' ' ' PHE . 32.4 mt -130.69 135.17 60.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 109.275 -179.929 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 1.1 ttpm? -104.38 119.95 40.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 109.336 179.926 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 102' ' ' SER . . . . . 0.5 ' CB ' ' O ' ' A' ' 95' ' ' THR . 0.4 OUTLIER -112.08 149.31 32.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 110.061 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 2.6 t -145.49 120.92 3.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 109.266 -179.925 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -116.21 139.48 50.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 110.454 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 3.1 mp0 -136.77 128.84 29.51 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.512 1.133 . . . . 0.0 110.326 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -102.43 119.41 38.77 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 107' ' ' ASN . . . . . 0.504 ' CB ' ' O ' ' A' ' 110' ' ' ILE . 0.8 OUTLIER -134.27 118.65 17.79 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.528 1.143 . . . . 0.0 109.243 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 108' ' ' GLY . . . . . 0.495 ' O ' ' CB ' ' A' ' 109' ' ' ASP . . . -65.97 71.4 0.13 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.525 1.14 . . . . 0.0 110.966 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . 0.495 ' CB ' ' O ' ' A' ' 108' ' ' GLY . 0.7 OUTLIER 156.19 -39.45 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.52 0.776 . . . . 0.0 109.271 -179.996 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 110' ' ' ILE . . . . . 0.504 ' O ' ' CB ' ' A' ' 107' ' ' ASN . 7.3 mm -131.66 143.31 40.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.57 1.169 . . . . 0.0 109.304 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 111' ' ' ILE . . . . . 0.728 HD12 ' CZ ' ' A' ' 9' ' ' TYR . 2.2 tt -137.1 116.17 15.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.491 1.119 . . . . 0.0 109.359 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 6.8 t -120.77 138.24 54.11 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.456 1.098 . . . . 0.0 110.407 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 22.5 t-20 -129.3 131.25 46.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 109.376 179.908 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 4.1 p -99.21 138.81 35.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.523 1.139 . . . . 0.0 110.378 -179.935 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 115' ' ' MET . . . . . 0.486 ' SD ' ' CZ ' ' A' ' 20' ' ' PHE . 0.0 OUTLIER -140.18 123.92 17.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.418 1.074 . . . . 0.0 111.02 179.962 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 11.1 t -126.93 126.23 42.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.471 1.107 . . . . 0.0 110.422 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 117' ' ' LEU . . . . . 0.569 ' HB2' ' CE1' ' A' ' 20' ' ' PHE . 3.3 tt -144.59 122.32 11.88 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.515 1.135 . . . . 0.0 109.246 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 118' ' ' GLY . . . . . 0.466 ' O ' ' CB ' ' A' ' 119' ' ' ASP . . . 86.98 -41.83 3.12 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.52 1.138 . . . . 0.0 111.069 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 119' ' ' ASP . . . . . 0.466 ' CB ' ' O ' ' A' ' 118' ' ' GLY . 0.0 OUTLIER 158.96 -27.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.577 0.81 . . . . 0.0 109.274 179.952 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 120' ' ' ILE . . . . . . . . . . . . . 4.8 mt -85.24 120.82 36.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.323 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 10.6 p -107.23 129.8 60.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.411 1.069 . . . . 0.0 109.257 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 122' ' ' PHE . . . . . 0.506 ' C ' ' CD1' ' A' ' 122' ' ' PHE . 2.0 p90 -120.78 150.0 41.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.456 1.097 . . . . 0.0 111.052 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -111.31 153.82 25.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 0.0 109.218 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 3.0 ttt180 -131.16 124.79 31.43 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.46 1.1 . . . . 0.0 110.265 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 16.0 mt -99.31 140.47 18.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.454 1.096 . . . . 0.0 109.354 179.925 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -150.38 157.9 43.56 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 110.024 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -135.46 157.47 46.82 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.552 1.158 . . . . 0.0 109.298 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 4.0 tmm_? -73.19 131.97 42.65 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.489 1.118 . . . . 0.0 110.379 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 129' ' ' ILE . . . . . . . . . . . . . 1.9 pp . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.522 1.139 . . . . 0.0 109.278 -179.943 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.984 0 N-CA-C 111.02 -0.832 . . . . 0.0 111.02 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 90.2 p -168.99 97.62 0.37 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.524 0.779 . . . . 0.0 109.913 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -109.27 94.12 4.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.149 . . . . 0.0 110.988 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 91.5 p -173.93 154.43 2.35 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.547 1.154 . . . . 0.0 110.078 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 9.1 t80 -178.57 76.11 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.119 . . . . 0.0 111.012 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 80.8 p -62.33 102.76 0.33 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.466 1.104 . . . . 0.0 110.018 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -135.65 141.74 12.96 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.527 1.142 . . . . 0.0 111.007 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 8.7 ttmt -88.23 153.31 21.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 0.781 . . . . 0.0 109.283 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' TYR . . . . . 0.476 ' CE2' HG22 ' A' ' 111' ' ' ILE . 75.9 m-85 -139.6 145.15 38.19 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 110.995 -179.953 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 3.1 mt-30 -132.84 140.83 48.13 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.522 1.139 . . . . 0.0 110.366 179.923 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -42.7 117.17 0.98 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 109.265 -179.937 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 -111.81 -59.53 1.97 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 110.287 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -143.77 154.86 43.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.518 1.136 . . . . 0.0 110.03 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 79.3 mt-30 -147.4 152.16 37.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.537 1.148 . . . . 0.0 110.299 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . 0.594 ' O ' ' CD2' ' A' ' 122' ' ' PHE . 2.0 mt-10 -141.51 142.39 33.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.432 1.083 . . . . 0.0 110.277 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 22.9 m-80 51.0 45.65 27.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.567 1.167 . . . . 0.0 109.294 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 5.4 t80 -69.8 -46.76 65.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 110.955 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 8.6 tt0 -75.14 -24.58 58.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.417 1.073 . . . . 0.0 110.252 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -71.63 -45.9 60.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.154 . . . . 0.0 109.274 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 9.3 t80 -64.57 -25.66 68.07 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.555 1.16 . . . . 0.0 110.986 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 11.3 mmt -84.01 -34.85 24.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.56 1.163 . . . . 0.0 110.982 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 7.7 tptt -69.46 -29.05 66.64 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.544 1.152 . . . . 0.0 109.303 179.942 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -64.14 -37.62 88.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.339 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 40.7 pt -83.3 -25.24 7.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.128 . . . . 0.0 109.32 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 103.42 40.65 2.35 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.485 1.116 . . . . 0.0 110.989 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.779 HD13 ' HD2' ' A' ' 27' ' ' PRO . 0.4 OUTLIER -93.91 138.48 22.7 Favored Pre-proline 0 C--N 1.324 -0.518 0 O-C-N 124.501 0.765 . . . . 0.0 109.341 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' PRO . . . . . 0.779 ' HD2' HD13 ' A' ' 26' ' ' LEU . 18.0 Cg_endo -75.01 168.21 25.34 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.454 1.765 . . . . 0.0 110.954 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 9.3 tt0 -75.64 -28.59 58.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.436 1.085 . . . . 0.0 110.275 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -61.34 -47.69 84.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.123 . . . . 0.0 110.27 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 21.1 mt -71.68 -35.88 70.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.335 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 70.1 mt -67.75 -44.7 85.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 109.29 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 5.1 tt0 -68.99 -27.24 65.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 110.254 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 17.5 mttt -73.96 -51.99 14.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.142 . . . . 0.0 109.295 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -66.11 -39.63 94.72 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.491 1.119 . . . . 0.0 110.969 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 12.7 tttt -59.41 -19.7 49.25 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.58 0.811 . . . . 0.0 109.299 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 35.4 t70 -88.73 -9.02 53.42 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.498 1.124 . . . . 0.0 109.292 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 29.0 mt -111.05 110.1 30.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.448 1.093 . . . . 0.0 109.266 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.95 106.13 0.24 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -63.56 122.31 26.25 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.573 1.171 . . . . 0.0 111.031 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' VAL . . . . . . . . . . . . . 37.5 t -120.26 130.86 73.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.505 0.767 . . . . 0.0 109.274 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 26.9 t -115.96 144.26 44.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.514 1.134 . . . . 0.0 109.99 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -116.83 144.04 44.97 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.537 1.148 . . . . 0.0 110.365 179.898 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' ILE . . . . . 0.45 HD12 ' CE1' ' A' ' 9' ' ' TYR . 32.5 mt -121.59 122.43 67.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.442 1.089 . . . . 0.0 109.303 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.499 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 41.9 t -105.3 134.34 47.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 109.316 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -134.78 132.85 39.21 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.113 . . . . 0.0 110.354 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' ASN . . . . . 0.592 ' O ' ' CD2' ' A' ' 49' ' ' HIS . 7.9 m120 -154.49 83.54 1.11 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 109.29 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 77.16 -113.53 3.79 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.56 1.163 . . . . 0.0 110.987 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 18.1 mttm -101.08 -21.05 15.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.426 0.721 . . . . 0.0 109.313 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' HIS . . . . . 0.592 ' CD2' ' O ' ' A' ' 46' ' ' ASN . 9.2 p80 -95.97 130.99 42.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 0.0 109.546 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' PHE . . . . . 0.554 ' CZ ' ' HB3' ' A' ' 65' ' ' PHE . 45.7 p90 -124.2 148.54 47.2 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.473 1.108 . . . . 0.0 111.026 179.927 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . 0.499 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 1.6 mtmm -110.81 153.84 24.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 109.245 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 22.3 p90 -137.18 158.07 45.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.566 1.166 . . . . 0.0 110.982 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 27.3 m -135.36 143.25 45.98 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.51 1.131 . . . . 0.0 110.425 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 3.6 mp -107.68 115.35 48.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.447 1.092 . . . . 0.0 109.306 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 55.0 m -107.09 66.5 0.68 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.489 1.118 . . . . 0.0 110.447 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -108.09 136.85 47.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 109.371 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 43.09 -98.72 0.01 OUTLIER Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.518 1.136 . . . . 0.0 111.02 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 78.3 p -148.28 53.5 1.01 Allowed 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.471 0.747 . . . . 0.0 110.044 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . 0.435 ' CG ' ' O ' ' A' ' 59' ' ' LYS . 0.0 OUTLIER -148.22 109.57 4.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 109.298 -179.937 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -109.4 147.42 13.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 109.332 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 7.8 mt -135.51 132.11 51.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.473 1.108 . . . . 0.0 109.344 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -109.59 118.47 36.68 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 110.259 -179.927 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 1.2 m-80 -156.56 149.8 24.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.488 1.118 . . . . 0.0 109.346 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 64' ' ' GLU . . . . . 0.47 ' CB ' ' HG3' ' A' ' 51' ' ' LYS . 0.6 OUTLIER -104.65 151.34 23.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 110.261 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 65' ' ' PHE . . . . . 0.896 ' CE1' HG23 ' A' ' 85' ' ' VAL . 4.2 t80 -132.65 148.49 52.35 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 110.958 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 83.4 m -118.8 154.09 33.41 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 110.469 179.925 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 67' ' ' VAL . . . . . . . . . . . . . 2.2 t -74.7 158.35 5.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.545 1.153 . . . . 0.0 109.291 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 49.54 22.01 3.6 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.474 1.109 . . . . 0.0 110.99 -179.94 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -123.9 163.08 22.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 0.763 . . . . 0.0 110.29 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . 0.467 ' HB2' HG22 ' A' ' 84' ' ' VAL . 2.9 tt0 -117.75 114.2 22.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 110.29 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 71' ' ' CYS . . . . . 0.566 ' HB2' ' CE2' ' A' ' 65' ' ' PHE . 72.8 m -114.2 160.59 18.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.095 . . . . 0.0 108.271 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 3.2 pt-20 -120.26 135.73 54.9 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.44 1.087 . . . . 0.0 110.283 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -136.9 137.28 39.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.269 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 7.5 pt-20 -74.02 112.6 10.32 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 110.282 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 75' ' ' THR . . . . . . . . . . . . . 16.9 m -60.43 167.73 2.42 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.154 . . . . 0.0 110.374 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.23 -17.52 7.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 111.04 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 8.3 m -91.63 4.78 51.88 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.436 1.085 . . . . 0.0 110.419 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 90.49 -43.63 2.9 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.549 1.156 . . . . 0.0 111.064 -179.944 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 14.0 pt-20 -42.96 149.52 0.2 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.454 0.737 . . . . 0.0 110.292 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -108.96 124.14 50.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.575 1.172 . . . . 0.0 109.259 -179.909 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 18.9 m -121.07 152.05 24.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.145 . . . . 0.0 109.299 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 1.7 mmtm -99.26 112.7 24.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 83' ' ' THR . . . . . 0.695 HG22 ' O ' ' A' ' 96' ' ' THR . 2.3 p -101.14 150.77 22.6 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.43 1.081 . . . . 0.0 110.392 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 84' ' ' VAL . . . . . 0.467 HG22 ' HB2' ' A' ' 70' ' ' GLU . 34.6 t -130.06 151.49 35.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 109.217 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 85' ' ' VAL . . . . . 0.896 HG23 ' CE1' ' A' ' 65' ' ' PHE . 88.9 t -115.24 117.99 57.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.53 1.144 . . . . 0.0 109.315 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -112.71 158.86 19.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 0.0 110.245 -179.939 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 25.6 mt -114.49 120.96 42.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 109.283 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 3.3 tt0 -142.53 105.04 4.48 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.477 1.111 . . . . 0.0 110.35 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 125.64 -91.36 0.4 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.457 1.098 . . . . 0.0 111.074 -179.932 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -169.8 -67.3 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.489 0.758 . . . . 0.0 109.305 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 6.1 t30 -108.76 36.82 2.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.292 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -135.73 150.9 49.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.603 1.189 . . . . 0.0 109.34 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -129.46 143.84 51.0 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.546 1.154 . . . . 0.0 109.268 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 17.1 t -116.25 116.6 52.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.454 1.096 . . . . 0.0 109.351 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 95' ' ' THR . . . . . 0.405 ' HA ' ' O ' ' A' ' 84' ' ' VAL . 0.5 OUTLIER -134.37 147.36 50.5 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 110.402 179.989 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 96' ' ' THR . . . . . 0.695 ' O ' HG22 ' A' ' 83' ' ' THR . 0.2 OUTLIER -112.25 145.82 39.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 110.436 179.969 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 97' ' ' PHE . . . . . 0.549 ' HA ' HG22 ' A' ' 83' ' ' THR . 4.3 p90 -144.12 138.32 28.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.578 1.174 . . . . 0.0 110.998 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 98' ' ' LYS . . . . . . . . . . . . . 2.5 tmtt? 54.36 27.27 7.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.266 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 15.1 t30 71.64 12.25 6.4 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.62 1.2 . . . . 0.0 109.286 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 100' ' ' ILE . . . . . 0.739 HD11 HD13 ' A' ' 117' ' ' LEU . 86.0 mt -99.98 133.32 43.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.556 1.16 . . . . 0.0 109.362 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.31 122.53 29.03 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.507 1.129 . . . . 0.0 109.268 -179.96 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 12.0 t -121.22 146.31 46.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.961 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 70.6 t -114.26 121.11 65.73 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.411 0 O-C-N 124.384 1.052 . . . . 0.0 109.265 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -113.57 139.16 49.23 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 110.438 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 105' ' ' GLU . . . . . 0.447 ' CG ' ' HB ' ' A' ' 112' ' ' THR . 4.9 pt-20 -145.81 150.15 35.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 110.379 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 18.3 mt -105.15 118.94 37.82 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 2.1 t30 -140.27 110.64 6.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 0.0 109.248 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 43.12 -122.45 3.57 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.491 1.119 . . . . 0.0 110.997 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 69.7 m-20 -104.49 17.45 24.11 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.453 0.737 . . . . 0.0 109.293 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 110' ' ' ILE . . . . . . . . . . . . . 29.2 mt -118.95 148.45 21.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.568 1.168 . . . . 0.0 109.366 179.936 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 111' ' ' ILE . . . . . 0.476 HG22 ' CE2' ' A' ' 9' ' ' TYR . 1.2 tt -130.77 124.91 57.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.148 . . . . 0.0 109.306 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 112' ' ' THR . . . . . 0.447 ' HB ' ' CG ' ' A' ' 105' ' ' GLU . 22.9 m -101.66 115.79 31.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 110.418 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 12.6 t-20 -120.97 129.88 53.61 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.484 1.115 . . . . 0.0 109.303 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -108.3 153.58 23.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.442 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -146.3 150.67 36.19 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.474 1.109 . . . . 0.0 111.027 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 1.2 t -142.22 115.15 8.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.587 1.179 . . . . 0.0 110.372 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 117' ' ' LEU . . . . . 0.739 HD13 HD11 ' A' ' 100' ' ' ILE . 33.1 tp -144.57 138.91 27.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.101 . . . . 0.0 109.316 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 52.46 34.28 41.82 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.463 1.102 . . . . 0.0 110.987 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 119' ' ' ASP . . . . . . . . . . . . . 34.9 t0 68.99 10.27 7.84 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.447 0.733 . . . . 0.0 109.274 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 120' ' ' ILE . . . . . . . . . . . . . 9.3 mt -107.06 119.47 56.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.564 1.165 . . . . 0.0 109.358 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 6.5 p -99.13 131.98 45.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 109.305 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 122' ' ' PHE . . . . . 0.594 ' CD2' ' O ' ' A' ' 15' ' ' GLU . 1.9 t80 -117.89 151.72 36.83 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.445 1.091 . . . . 0.0 110.994 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 1.1 tttp -132.65 155.29 49.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 109.271 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . 0.569 ' HB3' ' CE1' ' A' ' 122' ' ' PHE . 8.5 ptm180 -156.45 148.9 23.5 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.123 . . . . 0.0 110.319 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 13.7 mm -133.5 140.29 47.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.456 1.098 . . . . 0.0 109.277 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 37.5 p -132.7 168.69 17.86 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.484 1.115 . . . . 0.0 109.964 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -152.75 153.82 33.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.277 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 24.9 ttm180 -68.54 122.56 18.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 110.332 179.902 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 129' ' ' ILE . . . . . . . . . . . . . 78.3 mt . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.335 -179.986 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.01 0 N-CA-C 110.97 -0.852 . . . . 0.0 110.97 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -168.51 84.91 0.17 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 0.779 . . . . 0.0 110.013 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -72.41 148.94 44.73 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.536 1.147 . . . . 0.0 111.009 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 85.2 p 56.15 92.19 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 109.971 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -160.71 89.14 0.8 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.539 1.15 . . . . 0.0 111.006 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 5.3 t -70.61 101.47 2.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 109.988 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -131.8 153.48 20.5 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.459 1.099 . . . . 0.0 110.98 -179.937 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -102.34 136.03 42.89 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 0.776 . . . . 0.0 109.297 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' TYR . . . . . 0.58 ' O ' HG13 ' A' ' 40' ' ' VAL . 81.8 m-85 -138.05 144.67 41.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 110.97 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . 0.518 ' HA ' HG22 ' A' ' 40' ' ' VAL . 2.7 tt0 -112.14 129.74 56.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 0.0 110.29 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.686 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.8 OUTLIER -55.83 148.91 15.75 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.491 1.119 . . . . 0.0 109.308 179.942 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 12.8 mm-40 -145.87 -59.65 0.32 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.295 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 16.7 m -95.26 126.34 40.51 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 110.015 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 13.9 pm0 -142.16 150.26 40.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 110.275 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 8.3 mm-40 -127.34 116.71 20.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 0.0 110.339 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 24.9 m-80 45.28 66.9 0.81 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 109.25 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . 0.484 ' HA ' ' CE2' ' A' ' 122' ' ' PHE . 40.2 p90 -77.73 -37.83 48.47 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 111.021 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.443 ' N ' ' CD1' ' A' ' 17' ' ' PHE . 3.4 pt-20 -68.23 -23.08 64.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.451 1.095 . . . . 0.0 110.275 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 0.589 ' HB1' HG21 ' A' ' 120' ' ' ILE . . . -53.26 -40.0 64.29 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.495 1.122 . . . . 0.0 109.263 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 12.1 t80 -64.99 -33.63 76.52 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.537 1.148 . . . . 0.0 111.008 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . 0.923 ' HG2' HD22 ' A' ' 26' ' ' LEU . 2.6 mtt -76.26 -41.18 49.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 111.015 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 7.0 mttm -65.33 -28.43 69.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 109.281 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -60.25 -47.52 85.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.86 HD11 HD12 ' A' ' 26' ' ' LEU . 0.7 OUTLIER -82.69 -24.64 8.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.448 1.092 . . . . 0.0 109.327 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 96.76 59.6 1.0 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.493 1.12 . . . . 0.0 110.994 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.923 HD22 ' HG2' ' A' ' 21' ' ' MET . 0.1 OUTLIER -91.3 150.41 41.38 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.544 0.79 . . . . 0.0 109.306 -179.97 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' PRO . . . . . 0.495 ' O ' HD12 ' A' ' 31' ' ' ILE . 18.3 Cg_endo -74.99 168.83 23.97 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.508 1.794 . . . . 0.0 111.022 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -74.84 -33.68 62.18 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 110.254 -179.951 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -60.67 -48.34 82.24 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.13 . . . . 0.0 110.302 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 49.3 mt -71.67 -36.43 70.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 109.351 179.905 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.495 HD12 ' O ' ' A' ' 27' ' ' PRO . 47.5 mt -66.19 -43.72 91.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 109.333 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 6.7 tt0 -69.3 -26.65 64.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 0.0 110.304 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . 0.44 ' O ' ' N ' ' A' ' 36' ' ' ASP . 1.4 tttt -71.51 -52.19 19.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.118 . . . . 0.0 109.353 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -43.59 -60.73 3.16 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.515 1.134 . . . . 0.0 110.973 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 5.4 ptmt -55.88 -25.25 41.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 0.781 . . . . 0.0 109.314 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' ASP . . . . . 0.44 ' N ' ' O ' ' A' ' 33' ' ' LYS . 1.4 t0 -75.92 -9.95 59.02 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.503 1.127 . . . . 0.0 109.202 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 21.1 mt -118.91 123.04 70.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.433 1.083 . . . . 0.0 109.312 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.55 ' O ' HG23 ' A' ' 40' ' ' VAL . 4.2 mttt -74.24 84.21 1.88 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 109.249 -179.942 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -49.65 129.79 25.96 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.432 1.082 . . . . 0.0 110.985 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' VAL . . . . . 0.58 HG13 ' O ' ' A' ' 9' ' ' TYR . 54.1 t -128.94 151.12 35.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.464 0.744 . . . . 0.0 109.322 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 15.9 p -131.32 110.29 10.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.566 1.166 . . . . 0.0 109.973 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 14.2 mt-10 -94.51 133.53 38.02 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.531 1.145 . . . . 0.0 110.302 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' ILE . . . . . . . . . . . . . 7.4 mt -107.73 127.71 63.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.564 1.165 . . . . 0.0 109.313 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.51 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 61.2 t -116.97 131.86 68.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.113 . . . . 0.0 109.298 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 9.9 tm0? -134.97 132.86 38.88 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 110.263 -179.941 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' ASN . . . . . 0.443 ' O ' ' N ' ' A' ' 49' ' ' HIS . 19.1 m-20 -162.89 139.62 7.52 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.51 1.131 . . . . 0.0 109.261 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.468 ' O ' ' CB ' ' A' ' 48' ' ' LYS . . . 40.43 34.98 0.73 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.546 1.154 . . . . 0.0 111.012 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . 0.576 ' O ' ' CE1' ' A' ' 50' ' ' PHE . 0.0 OUTLIER 86.38 -40.61 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.483 0.755 . . . . 0.0 109.354 -179.936 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' HIS . . . . . 0.978 ' CD2' HG23 ' A' ' 66' ' ' THR . 3.2 m170 -70.24 132.83 46.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 109.567 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' PHE . . . . . 0.576 ' CE1' ' O ' ' A' ' 48' ' ' LYS . 34.7 m-85 -105.68 153.5 21.75 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 111.024 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . 0.51 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 2.4 ttmt -112.74 138.88 48.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 109.306 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 50.1 m-85 -109.8 147.67 32.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.424 1.078 . . . . 0.0 111.019 -179.938 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 99.4 m -136.96 139.54 41.57 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.463 1.102 . . . . 0.0 110.423 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . 0.506 ' O ' HG13 ' A' ' 60' ' ' VAL . 44.2 mm -108.89 122.29 63.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.442 1.089 . . . . 0.0 109.348 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . 0.636 ' O ' HG22 ' A' ' 55' ' ' THR . 9.9 m -110.16 48.23 0.91 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.497 1.123 . . . . 0.0 110.438 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -88.06 97.61 11.07 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.552 1.158 . . . . 0.0 109.306 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 56.32 -106.9 0.73 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.511 1.132 . . . . 0.0 110.965 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -111.98 -2.02 15.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.442 0.731 . . . . 0.0 110.006 -179.935 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -87.85 123.05 32.22 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.506 HG13 ' O ' ' A' ' 54' ' ' ILE . 0.0 OUTLIER -128.56 153.27 37.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.318 179.995 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 96.3 mt -138.29 133.36 43.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.543 1.152 . . . . 0.0 109.293 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -120.32 118.6 30.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.258 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 29.8 p-10 -156.41 157.35 35.43 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.504 1.128 . . . . 0.0 109.268 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 64' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -111.6 149.71 31.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.442 1.089 . . . . 0.0 110.259 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 65' ' ' PHE . . . . . 0.596 ' CE1' ' O ' ' A' ' 66' ' ' THR . 7.6 t80 -136.69 154.73 50.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.431 1.082 . . . . 0.0 110.991 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 66' ' ' THR . . . . . 0.978 HG23 ' CD2' ' A' ' 49' ' ' HIS . 25.4 m -116.64 152.34 34.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.131 . . . . 0.0 110.389 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 67' ' ' VAL . . . . . 0.471 ' O ' ' N ' ' A' ' 69' ' ' GLU . 1.2 p -66.84 161.58 3.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 109.29 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 68' ' ' GLY . . . . . 0.441 ' N ' ' CG2' ' A' ' 67' ' ' VAL . . . 38.01 29.09 0.05 OUTLIER Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.507 1.13 . . . . 0.0 110.967 179.943 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . 0.471 ' N ' ' O ' ' A' ' 67' ' ' VAL . 2.7 tt0 -125.26 135.62 52.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 0.767 . . . . 0.0 110.351 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . 0.425 ' CA ' HG23 ' A' ' 84' ' ' VAL . 3.1 tt0 -94.47 107.96 19.91 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.477 1.11 . . . . 0.0 110.315 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 71' ' ' CYS . . . . . 0.403 ' O ' ' HA ' ' A' ' 82' ' ' LYS . 26.1 m -109.81 178.49 4.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 108.31 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . 0.408 ' HA ' ' O ' ' A' ' 81' ' ' VAL . 15.0 pt-20 -122.28 129.7 52.45 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.485 1.115 . . . . 0.0 110.315 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 3.1 pp -125.42 134.51 52.1 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.554 1.159 . . . . 0.0 109.242 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -76.09 115.0 15.38 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.517 1.136 . . . . 0.0 110.322 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 75' ' ' THR . . . . . . . . . . . . . 71.6 p -58.92 -168.04 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.507 1.13 . . . . 0.0 110.471 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 1.1 ptt? -98.33 -10.96 23.04 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 110.99 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 22.7 m -97.13 3.23 51.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.456 1.097 . . . . 0.0 110.375 -179.944 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 82.07 60.68 2.12 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.431 1.082 . . . . 0.0 111.025 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -146.62 140.11 25.79 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.406 0.709 . . . . 0.0 110.313 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 7.1 pttm -105.23 112.94 26.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.288 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.654 HG21 ' HD2' ' A' ' 98' ' ' LYS . 1.1 m -120.69 152.19 23.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.533 1.145 . . . . 0.0 109.277 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . 0.403 ' HA ' ' O ' ' A' ' 71' ' ' CYS . 0.0 OUTLIER -93.29 113.32 25.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 109.266 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 2.6 m -104.73 151.33 23.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.128 . . . . 0.0 110.43 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 84' ' ' VAL . . . . . 0.425 HG23 ' CA ' ' A' ' 70' ' ' GLU . 0.5 OUTLIER -139.49 132.6 37.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.265 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 85' ' ' VAL . . . . . . . . . . . . . 21.9 t -106.36 124.89 62.05 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.445 1.091 . . . . 0.0 109.288 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 86' ' ' GLN . . . . . 0.414 ' N ' ' O ' ' A' ' 94' ' ' VAL . 2.8 tt0 -112.95 140.12 48.03 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.473 1.108 . . . . 0.0 110.303 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . 0.684 ' C ' HD12 ' A' ' 87' ' ' LEU . 0.2 OUTLIER -108.75 121.65 45.51 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.551 1.157 . . . . 0.0 109.261 -179.944 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -146.3 100.05 3.31 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.575 1.172 . . . . 0.0 110.328 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 131.75 -150.16 19.48 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.509 1.131 . . . . 0.0 110.976 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -110.25 -17.88 13.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 0.741 . . . . 0.0 109.327 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 3.9 p-10 -165.53 49.93 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 109.3 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 5.8 tttt -137.66 131.37 31.37 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.482 1.114 . . . . 0.0 109.322 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 8.7 mt -122.71 137.18 54.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.115 . . . . 0.0 109.284 -179.936 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 94' ' ' VAL . . . . . 0.414 ' O ' ' N ' ' A' ' 86' ' ' GLN . 12.2 t -118.33 117.07 53.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 109.252 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -134.12 147.32 50.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 0.0 110.398 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 96' ' ' THR . . . . . 0.429 HG23 ' O ' ' A' ' 100' ' ' ILE . 1.4 m -134.27 155.78 49.59 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.539 1.149 . . . . 0.0 110.435 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 97' ' ' PHE . . . . . 0.571 ' CD2' ' HB ' ' A' ' 100' ' ' ILE . 0.1 OUTLIER -143.29 124.19 14.31 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.553 1.158 . . . . 0.0 110.908 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 98' ' ' LYS . . . . . 0.654 ' HD2' HG21 ' A' ' 81' ' ' VAL . 0.0 OUTLIER 64.03 -79.74 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.133 . . . . 0.0 109.284 179.918 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 99' ' ' ASN . . . . . 0.437 ' N ' ' O ' ' A' ' 97' ' ' PHE . 0.6 OUTLIER -160.92 27.5 0.14 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.551 1.157 . . . . 0.0 109.329 179.96 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 100' ' ' ILE . . . . . 0.571 ' HB ' ' CD2' ' A' ' 97' ' ' PHE . 90.4 mt -103.44 126.91 57.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 109.291 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 1.1 pttp -84.78 122.78 29.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 109.275 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 102' ' ' SER . . . . . 0.435 ' HB2' ' CE1' ' A' ' 97' ' ' PHE . 0.2 OUTLIER -120.95 156.58 31.78 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.49 1.119 . . . . 0.0 109.992 179.988 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 103' ' ' VAL . . . . . 0.406 ' N ' ' OG1' ' A' ' 114' ' ' THR . 41.7 t -145.49 121.0 3.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.106 . . . . 0.0 109.258 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -105.59 139.09 40.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 110.392 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -145.48 131.2 18.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.147 . . . . 0.0 110.352 179.915 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -98.02 120.17 37.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.125 . . . . 0.0 109.347 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 2.2 t30 -138.02 109.69 7.07 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.543 1.152 . . . . 0.0 109.284 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 50.88 -126.32 25.72 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.55 1.156 . . . . 0.0 110.992 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -104.57 23.5 13.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 0.755 . . . . 0.0 109.299 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 110' ' ' ILE . . . . . . . . . . . . . 4.3 mt -122.64 145.66 29.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.11 . . . . 0.0 109.285 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 13.4 tt -133.09 129.57 57.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 109.344 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 5.0 m -113.12 134.69 54.43 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.535 1.147 . . . . 0.0 110.426 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 5.2 t-20 -121.43 130.11 53.39 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.119 . . . . 0.0 109.28 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 114' ' ' THR . . . . . 0.406 ' OG1' ' N ' ' A' ' 103' ' ' VAL . 18.9 p -99.58 126.01 45.48 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.498 1.124 . . . . 0.0 110.407 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 5.4 mtt -145.79 124.62 12.66 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.533 1.146 . . . . 0.0 111.038 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 116' ' ' THR . . . . . . . . . . . . . 6.8 t -111.27 117.73 33.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.095 . . . . 0.0 110.39 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 117' ' ' LEU . . . . . 0.477 HD22 ' HA ' ' A' ' 117' ' ' LEU . 0.2 OUTLIER -142.72 114.66 8.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.435 1.084 . . . . 0.0 109.323 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 81.09 26.95 51.46 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.447 1.092 . . . . 0.0 111.036 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 119' ' ' ASP . . . . . . . . . . . . . 1.9 t0 74.66 8.91 4.28 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.545 0.791 . . . . 0.0 109.304 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 120' ' ' ILE . . . . . 0.589 HG21 ' HB1' ' A' ' 19' ' ' ALA . 23.0 mt -114.96 121.38 66.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.482 1.114 . . . . 0.0 109.266 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 121' ' ' VAL . . . . . 0.408 ' O ' HG13 ' A' ' 121' ' ' VAL . 6.0 p -100.92 121.17 51.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.562 1.163 . . . . 0.0 109.259 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 122' ' ' PHE . . . . . 0.484 ' CE2' ' HA ' ' A' ' 17' ' ' PHE . 3.2 t80 -112.12 150.51 30.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 110.986 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -128.52 151.73 49.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.444 1.09 . . . . 0.0 109.31 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -118.0 128.42 54.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 110.252 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 125' ' ' ILE . . . . . 0.421 ' N ' HD12 ' A' ' 125' ' ' ILE . 5.2 mp -119.2 136.46 56.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.557 1.161 . . . . 0.0 109.356 179.906 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 1.2 m -144.38 153.98 42.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.991 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.45 166.52 14.01 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.476 1.11 . . . . 0.0 109.313 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 128' ' ' ARG . . . . . 0.408 ' O ' ' C ' ' A' ' 129' ' ' ILE . 1.6 ttt180 -64.71 99.37 0.32 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 110.363 179.948 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 129' ' ' ILE . . . . . 0.408 ' C ' ' O ' ' A' ' 128' ' ' ARG . 3.2 mm . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 0.0 109.291 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.912 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 67.8 p -160.48 153.85 22.02 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.487 0.757 . . . . 0.0 109.967 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -48.23 147.35 2.29 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 111.014 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 48.7 m -44.49 159.54 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.575 1.172 . . . . 0.0 109.927 -179.908 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 31.8 t80 -177.63 91.79 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.107 . . . . 0.0 110.979 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 42.49 75.26 0.09 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 0.0 109.973 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.433 ' HA3' HD11 ' A' ' 43' ' ' ILE . . . -99.51 175.54 28.08 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.471 1.107 . . . . 0.0 111.045 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 7.9 mtpt -136.69 133.36 36.06 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.598 0.822 . . . . 0.0 109.246 -179.949 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' TYR . . . . . 0.682 ' CE2' HD11 ' A' ' 111' ' ' ILE . 72.7 m-85 -128.74 150.3 50.34 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.55 1.156 . . . . 0.0 110.999 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -128.51 137.01 51.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 110.33 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.777 HD22 ' O ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -44.29 131.47 6.2 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 0.0 109.197 -179.96 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.5 mm-40 -110.23 -75.37 0.62 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.464 1.102 . . . . 0.0 110.25 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 4.1 m -133.14 151.2 52.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 110.018 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 1.4 pm0 -141.93 152.79 43.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 110.264 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -118.47 118.16 30.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 110.257 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 4.7 m120 40.16 63.95 0.99 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 0.0 109.253 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . 0.56 ' CD1' ' N ' ' A' ' 18' ' ' GLU . 45.7 p90 -72.74 -47.19 49.0 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.477 1.111 . . . . 0.0 111.032 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.56 ' N ' ' CD1' ' A' ' 17' ' ' PHE . 1.5 mt-10 -52.71 -44.07 66.09 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.488 1.118 . . . . 0.0 110.318 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -49.58 -45.41 47.83 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.489 1.118 . . . . 0.0 109.271 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 28.4 t80 -65.23 -21.92 66.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 111.027 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . 0.403 ' HB3' ' CB ' ' A' ' 26' ' ' LEU . 7.3 mmt -88.8 -39.1 14.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.55 1.156 . . . . 0.0 111.015 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 9.0 mttt -68.43 -23.5 64.62 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 109.294 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -59.58 -41.64 90.7 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.442 1.089 . . . . 0.0 109.311 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.768 HD11 ' CD2' ' A' ' 26' ' ' LEU . 7.0 pt -85.5 -23.89 7.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.546 1.154 . . . . 0.0 109.253 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 104.37 52.92 0.85 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.529 1.143 . . . . 0.0 110.961 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.768 ' CD2' HD11 ' A' ' 24' ' ' ILE . 0.2 OUTLIER -81.35 135.0 50.77 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.452 0.736 . . . . 0.0 109.252 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' PRO . . . . . 0.766 ' HD2' HD13 ' A' ' 26' ' ' LEU . 18.3 Cg_endo -74.94 172.55 16.12 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.483 1.78 . . . . 0.0 111.008 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 17.6 pt-20 -77.93 -40.48 39.51 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.403 1.065 . . . . 0.0 110.333 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -58.96 -39.7 82.49 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 110.339 179.938 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.587 HD12 ' CG ' ' A' ' 27' ' ' PRO . 19.1 mt -71.67 -46.39 59.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.154 . . . . 0.0 109.277 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.449 HG21 ' HG2' ' A' ' 18' ' ' GLU . 74.5 mt -62.9 -44.41 99.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 109.247 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 23.8 mm-40 -66.29 -26.88 67.53 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.475 1.109 . . . . 0.0 110.313 -179.956 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.6 mttt -77.09 -52.86 8.58 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.535 1.147 . . . . 0.0 109.332 179.938 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -59.23 -42.04 97.05 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.47 1.106 . . . . 0.0 110.995 -179.943 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 3.7 tttm -60.66 -25.92 66.7 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 0.757 . . . . 0.0 109.304 179.957 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -85.6 -8.92 57.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.367 179.939 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 5.3 mm -114.73 113.15 42.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.557 1.161 . . . . 0.0 109.325 179.938 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.864 ' O ' HG23 ' A' ' 40' ' ' VAL . 0.0 OUTLIER -58.89 105.57 0.33 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 109.268 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -47.14 102.92 0.05 OUTLIER Glycine 0 CA--C 1.531 1.079 0 O-C-N 124.49 1.119 . . . . 0.0 110.98 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' VAL . . . . . 0.864 HG23 ' O ' ' A' ' 38' ' ' LYS . 84.0 t -108.02 140.44 26.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.529 0.782 . . . . 0.0 109.308 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -136.98 108.0 6.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.595 1.184 . . . . 0.0 109.979 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 43.8 mt-10 -90.35 139.68 30.43 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.571 1.169 . . . . 0.0 110.273 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' ILE . . . . . 0.433 HD11 ' HA3' ' A' ' 7' ' ' GLY . 1.7 pt -105.87 122.16 59.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 109.269 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.491 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 23.0 t -115.28 125.48 72.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 0.0 109.315 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -134.18 128.74 34.63 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.495 1.122 . . . . 0.0 110.265 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' ASN . . . . . . . . . . . . . 5.5 t30 -144.14 69.62 1.28 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 109.338 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 103.95 -99.71 1.75 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.541 1.151 . . . . 0.0 111.027 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . 0.401 ' O ' ' CE1' ' A' ' 50' ' ' PHE . 0.3 OUTLIER -115.86 -37.79 3.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.475 0.75 . . . . 0.0 109.278 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' HIS . . . . . . . . . . . . . 4.8 p80 -84.31 137.29 33.52 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.488 1.117 . . . . 0.0 109.619 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' PHE . . . . . 0.401 ' CE1' ' O ' ' A' ' 48' ' ' LYS . 62.0 m-85 -115.85 147.11 41.4 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.136 . . . . 0.0 111.05 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . 0.491 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 0.0 OUTLIER -99.88 148.57 24.31 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.502 1.126 . . . . 0.0 109.317 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 32.9 m-85 -131.51 155.87 46.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.153 . . . . 0.0 111.002 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 11.9 m -137.09 142.57 42.36 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.51 1.131 . . . . 0.0 110.36 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . 0.553 ' O ' HG13 ' A' ' 60' ' ' VAL . 6.7 mm -110.3 122.67 65.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.459 1.099 . . . . 0.0 109.328 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 3.9 m -112.78 74.29 0.86 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 110.395 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' ALA . . . . . 0.404 ' O ' ' C ' ' A' ' 57' ' ' GLY . . . -89.86 -165.3 1.31 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.541 1.151 . . . . 0.0 109.359 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' GLY . . . . . 0.404 ' C ' ' O ' ' A' ' 56' ' ' ALA . . . -37.77 -72.32 0.18 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.538 1.149 . . . . 0.0 110.967 -179.944 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 97.0 p -150.54 63.65 0.94 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.541 0.789 . . . . 0.0 110.015 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 17.4 ptmt -166.98 141.89 4.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 0.0 109.373 179.944 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.553 HG13 ' O ' ' A' ' 54' ' ' ILE . 0.0 OUTLIER -126.88 153.48 35.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 109.278 -179.973 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 62.5 mt -130.61 131.89 64.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.271 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 11.2 pt20 -111.88 118.71 36.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 110.296 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 11.4 p-10 -156.55 142.38 17.88 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.429 1.081 . . . . 0.0 109.28 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 64' ' ' GLU . . . . . 0.424 ' HG2' ' CG ' ' A' ' 51' ' ' LYS . 27.2 mt-10 -109.86 145.03 37.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 110.277 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 65' ' ' PHE . . . . . 0.573 ' CE1' HG23 ' A' ' 85' ' ' VAL . 3.1 t80 -132.55 147.07 52.35 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.456 1.097 . . . . 0.0 110.986 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 1.4 t -120.65 149.85 41.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.122 . . . . 0.0 110.408 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 67' ' ' VAL . . . . . 0.642 HG13 HG12 ' A' ' 85' ' ' VAL . 3.9 t -92.49 161.33 2.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.601 1.188 . . . . 0.0 109.313 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 96.67 -34.9 4.7 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.482 1.113 . . . . 0.0 110.917 179.913 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 9.8 pt-20 -124.28 167.15 14.71 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.52 0.777 . . . . 0.0 110.234 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . . . . . . . . . 16.2 pt-20 -97.68 131.81 43.89 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.478 1.111 . . . . 0.0 110.262 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 71' ' ' CYS . . . . . 0.486 ' HB2' ' CE2' ' A' ' 65' ' ' PHE . 84.7 m -118.76 157.13 28.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.125 . . . . 0.0 108.277 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 18.0 tt0 -109.34 119.53 39.75 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.474 1.109 . . . . 0.0 110.39 179.924 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 1.8 pt? -125.46 150.09 47.65 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 109.304 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . 0.407 ' HA ' ' O ' ' A' ' 79' ' ' GLU . 0.5 OUTLIER -76.73 116.93 17.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 0.0 110.28 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 75' ' ' THR . . . . . 0.468 HG22 ' N ' ' A' ' 76' ' ' MET . 91.1 m -73.26 172.66 10.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 110.436 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 76' ' ' MET . . . . . 0.468 ' N ' HG22 ' A' ' 75' ' ' THR . 2.8 ptm -81.53 0.87 36.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.141 . . . . 0.0 111.043 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -94.29 0.01 55.31 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.528 1.143 . . . . 0.0 110.403 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 77.37 60.34 2.86 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.502 1.126 . . . . 0.0 110.943 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 79' ' ' GLU . . . . . 0.515 ' HG3' HG13 ' A' ' 81' ' ' VAL . 10.6 pt-20 -161.83 179.58 7.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 0.754 . . . . 0.0 110.288 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 80' ' ' LYS . . . . . 0.403 ' CG ' ' HG3' ' A' ' 74' ' ' GLU . 9.7 mtmt -125.47 113.9 18.11 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.11 . . . . 0.0 109.285 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.515 HG13 ' HG3' ' A' ' 79' ' ' GLU . 22.9 m -120.82 145.39 27.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.317 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.87 111.08 23.22 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.434 1.084 . . . . 0.0 109.343 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 83' ' ' THR . . . . . 0.47 HG23 ' CZ ' ' A' ' 65' ' ' PHE . 0.0 OUTLIER -105.86 154.76 20.09 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.104 . . . . 0.0 110.434 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 3.9 p -122.28 132.34 71.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.27 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 85' ' ' VAL . . . . . 0.642 HG12 HG13 ' A' ' 67' ' ' VAL . 61.8 t -102.15 124.63 56.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 109.301 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 4.3 tt0 -114.98 153.65 30.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.518 1.137 . . . . 0.0 110.315 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . 0.755 ' C ' HD12 ' A' ' 87' ' ' LEU . 0.2 OUTLIER -123.04 129.74 51.88 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.499 1.125 . . . . 0.0 109.265 -179.932 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -147.93 95.26 2.46 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.55 1.156 . . . . 0.0 110.328 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 133.0 -144.42 16.35 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.45 1.094 . . . . 0.0 111.055 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -106.28 -37.72 6.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.554 0.796 . . . . 0.0 109.287 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 53.0 m-20 -147.58 55.53 1.08 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.591 1.182 . . . . 0.0 109.26 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 4.5 tttt -135.73 129.25 32.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.304 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 1.2 mt -121.28 139.17 53.76 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.508 1.13 . . . . 0.0 109.251 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 22.0 t -123.71 117.17 50.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.115 . . . . 0.0 109.31 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 95' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -133.63 148.08 51.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 110.417 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 96' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -122.48 154.4 37.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 110.441 179.91 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 97' ' ' PHE . . . . . 0.567 ' C ' ' CD1' ' A' ' 97' ' ' PHE . 0.1 OUTLIER -143.31 107.28 4.69 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 111.005 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 98' ' ' LYS . . . . . 0.454 ' HB2' ' CE1' ' A' ' 97' ' ' PHE . 0.0 OUTLIER 68.12 -141.87 0.11 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 -179.966 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 5.6 t30 -87.72 14.59 8.26 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 100' ' ' ILE . . . . . 0.636 HG23 ' O ' ' A' ' 116' ' ' THR . 8.5 mt -100.23 135.4 36.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.312 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 101' ' ' LYS . . . . . 0.405 ' O ' ' CG ' ' A' ' 101' ' ' LYS . 0.1 OUTLIER -107.65 118.58 37.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.394 1.059 . . . . 0.0 109.353 179.978 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 7.9 p -121.21 153.67 37.28 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.534 1.146 . . . . 0.0 110.014 -179.946 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 39.6 t -134.62 121.15 34.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.107 . . . . 0.0 109.304 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -105.26 138.97 40.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.458 1.099 . . . . 0.0 110.404 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 3.6 tt0 -145.71 129.79 17.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.102 . . . . 0.0 110.306 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -106.12 120.39 41.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.532 1.145 . . . . 0.0 109.219 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -140.2 122.53 15.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.34 179.946 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 51.13 -105.57 0.21 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.499 1.124 . . . . 0.0 111.016 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . 0.413 ' H ' HD12 ' A' ' 110' ' ' ILE . 0.8 OUTLIER -127.0 15.04 7.38 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.523 0.778 . . . . 0.0 109.336 179.971 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 110' ' ' ILE . . . . . 0.589 HD12 ' N ' ' A' ' 110' ' ' ILE . 4.4 mp -112.3 146.62 16.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.487 1.117 . . . . 0.0 109.36 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 111' ' ' ILE . . . . . 0.682 HD11 ' CE2' ' A' ' 9' ' ' TYR . 42.2 mt -125.66 125.03 67.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.119 . . . . 0.0 109.289 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 22.8 m -109.12 112.77 25.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.561 1.163 . . . . 0.0 110.378 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 8.7 m-20 -129.81 130.1 44.88 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.615 1.197 . . . . 0.0 109.249 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -111.7 153.41 26.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 110.419 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 7.5 mmt -146.16 136.32 23.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.454 1.096 . . . . 0.0 111.037 -179.945 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 116' ' ' THR . . . . . 0.636 ' O ' HG23 ' A' ' 100' ' ' ILE . 1.4 t -120.39 115.18 23.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 110.394 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 117' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -144.41 141.88 29.95 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 49.28 41.36 31.36 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.538 1.149 . . . . 0.0 111.002 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 119' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER 58.2 24.01 10.92 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.479 0.752 . . . . 0.0 109.252 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 120' ' ' ILE . . . . . 0.675 ' CG2' ' CZ ' ' A' ' 122' ' ' PHE . 14.8 mt -122.83 119.62 58.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.569 1.168 . . . . 0.0 109.327 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 9.5 p -115.88 131.04 69.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.597 1.185 . . . . 0.0 109.27 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 122' ' ' PHE . . . . . 0.675 ' CZ ' ' CG2' ' A' ' 120' ' ' ILE . 20.4 m-85 -127.35 165.77 19.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.52 1.137 . . . . 0.0 110.996 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 62.0 pttt -124.85 146.12 49.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 0.0 109.278 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 12.8 ptp180 -132.26 138.97 48.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 110.299 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 17.4 mt -117.32 140.68 39.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.46 1.1 . . . . 0.0 109.263 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -136.02 164.24 28.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.413 1.071 . . . . 0.0 109.995 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 23.2 tttt -149.22 143.84 26.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 109.257 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 43.0 ttt180 -64.17 97.55 0.19 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 110.256 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 129' ' ' ILE . . . . . . . . . . . . . 71.9 mt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.117 . . . . 0.0 109.286 179.954 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.083 0 N-CA-C 110.93 -0.868 . . . . 0.0 110.93 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -119.39 86.96 2.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.533 0.784 . . . . 0.0 110.066 179.918 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -128.23 128.88 45.52 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.463 1.102 . . . . 0.0 110.947 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 1.4 m 169.66 149.2 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.554 1.159 . . . . 0.0 109.994 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.433 ' CZ ' HD21 ' A' ' 106' ' ' LEU . 26.2 m-85 -160.08 75.87 0.61 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.506 1.129 . . . . 0.0 111.032 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 28.5 t -112.9 92.79 4.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.098 . . . . 0.0 110.012 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -141.27 -143.69 4.3 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.505 1.128 . . . . 0.0 110.998 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.62 ' HB3' HG21 ' A' ' 129' ' ' ILE . 0.0 OUTLIER -123.39 153.47 40.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 0.764 . . . . 0.0 109.288 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' TYR . . . . . 0.568 ' CE1' ' HB3' ' A' ' 126' ' ' SER . 0.5 OUTLIER -132.81 139.34 47.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.525 1.141 . . . . 0.0 111.034 -179.991 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . 0.499 ' N ' ' CD1' ' A' ' 9' ' ' TYR . 2.1 tt0 -130.95 132.86 45.33 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.428 1.08 . . . . 0.0 110.352 -179.928 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.562 HD13 ' N ' ' A' ' 12' ' ' GLN . 0.7 OUTLIER -52.58 114.32 1.35 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.475 1.11 . . . . 0.0 109.282 179.976 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.562 ' N ' HD13 ' A' ' 11' ' ' LEU . 0.0 OUTLIER -92.33 -58.29 2.42 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.597 1.185 . . . . 0.0 110.288 179.962 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -147.88 168.57 21.89 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.492 1.12 . . . . 0.0 109.953 -179.927 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -146.52 145.88 30.31 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.565 1.166 . . . . 0.0 110.289 -179.95 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 14.2 tt0 -127.36 125.22 40.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.319 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . 0.573 ' HB3' ' HB3' ' A' ' 19' ' ' ALA . 2.9 m120 45.6 41.4 7.02 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.126 . . . . 0.0 109.275 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . 0.584 ' CD1' ' N ' ' A' ' 18' ' ' GLU . 49.9 p90 -64.36 -46.99 81.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 110.971 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.584 ' N ' ' CD1' ' A' ' 17' ' ' PHE . 3.3 pt-20 -72.94 -20.26 61.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 110.303 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 0.573 ' HB3' ' HB3' ' A' ' 16' ' ' ASN . . . -66.92 -36.64 82.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.51 1.131 . . . . 0.0 109.341 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 41.1 t80 -64.75 -24.33 67.53 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 110.97 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . 0.618 ' HG2' HD23 ' A' ' 26' ' ' LEU . 0.0 OUTLIER -85.35 -34.62 21.77 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.511 1.132 . . . . 0.0 111.021 -179.99 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 13.1 mmtt -69.66 -27.69 65.24 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.478 1.111 . . . . 0.0 109.247 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -58.28 -48.01 81.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.569 1.168 . . . . 0.0 109.287 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.618 HD11 HD13 ' A' ' 26' ' ' LEU . 2.8 pt -80.55 -22.16 11.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.406 1.066 . . . . 0.0 109.306 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 96.13 55.5 1.28 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.508 1.13 . . . . 0.0 111.036 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.618 HD13 HD11 ' A' ' 24' ' ' ILE . 1.2 tp -91.82 142.89 27.05 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.522 0.778 . . . . 0.0 109.351 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' PRO . . . . . 0.43 ' O ' ' CG1' ' A' ' 31' ' ' ILE . 18.2 Cg_endo -75.03 172.45 16.35 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.489 1.784 . . . . 0.0 110.953 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 16.8 pt-20 -69.39 -25.3 64.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 0.0 110.345 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -58.98 -48.77 80.36 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.449 1.093 . . . . 0.0 110.276 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.427 HD12 ' HD2' ' A' ' 27' ' ' PRO . 14.7 mt -72.23 -34.91 68.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 109.324 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.43 ' CG1' ' O ' ' A' ' 27' ' ' PRO . 1.2 mm -66.68 -43.96 89.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.438 1.086 . . . . 0.0 109.339 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 2.9 mt-30 -72.91 -26.3 61.36 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.534 1.146 . . . . 0.0 110.294 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . 0.581 ' O ' HD12 ' A' ' 37' ' ' ILE . 0.8 OUTLIER -89.41 17.83 5.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 109.276 -179.994 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -137.61 -55.45 0.05 OUTLIER Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.525 1.141 . . . . 0.0 110.987 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 1.8 pttt -63.36 -23.56 67.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 0.755 . . . . 0.0 109.32 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 2.6 t70 -90.08 -5.23 56.78 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.13 . . . . 0.0 109.297 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' ILE . . . . . 0.581 HD12 ' O ' ' A' ' 33' ' ' LYS . 49.3 mt -112.18 116.5 52.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.104 . . . . 0.0 109.295 -179.935 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.442 ' CG ' ' HB3' ' A' ' 11' ' ' LEU . 0.6 OUTLIER -62.52 113.76 3.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.479 1.112 . . . . 0.0 109.298 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -53.41 89.24 0.01 OUTLIER Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.469 1.105 . . . . 0.0 110.997 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' VAL . . . . . 0.435 ' N ' ' O ' ' A' ' 38' ' ' LYS . 3.5 t -111.28 130.22 65.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.483 0.755 . . . . 0.0 109.307 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 78.5 p -152.1 145.68 24.94 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.569 1.168 . . . . 0.0 109.991 -179.955 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 -93.77 128.34 39.96 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.537 1.148 . . . . 0.0 110.239 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' ILE . . . . . . . . . . . . . 16.4 mt -97.91 125.04 51.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.546 1.154 . . . . 0.0 109.256 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.517 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 13.2 t -113.29 120.9 64.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 109.373 179.9 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 14.7 mt-30 -134.6 121.86 21.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.429 1.081 . . . . 0.0 110.304 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' ASN . . . . . 0.41 ' HB3' ' NE2' ' A' ' 49' ' ' HIS . 5.4 t-20 -142.01 106.27 4.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 109.253 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 62.95 -104.74 0.85 Allowed Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.472 1.108 . . . . 0.0 110.991 179.908 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . 0.471 ' O ' HG12 ' A' ' 67' ' ' VAL . 4.9 mmtp -110.9 -28.68 8.26 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.576 0.809 . . . . 0.0 109.342 179.936 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' HIS . . . . . 0.41 ' NE2' ' HB3' ' A' ' 46' ' ' ASN . 7.6 p80 -86.87 133.55 33.61 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.515 1.134 . . . . 0.0 109.616 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -127.51 156.07 42.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 1.152 . . . . 0.0 111.022 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . 0.517 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 0.2 OUTLIER -118.23 133.75 55.62 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.592 1.183 . . . . 0.0 109.288 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 48.4 t80 -115.62 156.17 26.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 0.0 111.064 179.939 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 18.9 m -137.07 143.01 42.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 110.354 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 3.8 mp -108.01 125.44 64.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.553 1.158 . . . . 0.0 109.289 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 6.1 m -117.22 51.65 1.01 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.504 1.127 . . . . 0.0 110.417 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -85.41 104.61 15.37 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.449 1.093 . . . . 0.0 109.24 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 64.49 -101.42 0.51 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.497 1.123 . . . . 0.0 110.961 179.932 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -138.78 76.25 1.56 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 0.752 . . . . 0.0 110.014 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -173.56 115.82 0.24 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.133 . . . . 0.0 109.268 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -109.17 147.48 13.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.585 1.178 . . . . 0.0 109.318 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 72.9 mt -128.67 132.01 68.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.328 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 62' ' ' GLN . . . . . 0.406 ' OE1' ' N ' ' A' ' 62' ' ' GLN . 8.4 pm0 -103.8 118.55 36.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 1.097 . . . . 0.0 110.31 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 81.8 m-20 -156.31 146.13 21.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.12 . . . . 0.0 109.252 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 64' ' ' GLU . . . . . 0.461 ' CB ' ' HG3' ' A' ' 51' ' ' LYS . 3.7 pt-20 -128.69 136.22 50.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.447 1.092 . . . . 0.0 110.303 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 24.1 p90 -127.52 163.53 23.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 0.0 110.976 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 7.9 m -118.66 139.43 51.53 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.42 1.075 . . . . 0.0 110.416 179.941 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 67' ' ' VAL . . . . . 0.581 HG22 ' N ' ' A' ' 68' ' ' GLY . 7.4 p -75.62 171.21 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.48 1.112 . . . . 0.0 109.322 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 68' ' ' GLY . . . . . 0.581 ' N ' HG22 ' A' ' 67' ' ' VAL . . . 87.9 -39.25 3.12 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.488 1.117 . . . . 0.0 110.988 179.953 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -122.47 168.98 11.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 0.758 . . . . 0.0 110.273 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . 0.427 ' CG ' ' HB3' ' A' ' 82' ' ' LYS . 12.8 tt0 -90.3 138.08 31.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 110.337 179.932 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 71' ' ' CYS . . . . . 0.405 ' O ' ' HA ' ' A' ' 82' ' ' LYS . 51.2 m -122.55 166.16 15.26 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.095 . . . . 0.0 108.285 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . 0.546 ' O ' HD23 ' A' ' 73' ' ' LEU . 2.4 pt-20 -110.55 130.99 55.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.093 . . . . 0.0 110.332 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 73' ' ' LEU . . . . . 0.546 HD23 ' O ' ' A' ' 72' ' ' GLU . 74.1 mt -139.98 135.9 33.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.408 1.067 . . . . 0.0 109.329 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 30.8 tt0 -81.45 112.31 18.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 110.266 -179.913 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 75' ' ' THR . . . . . . . . . . . . . 10.0 p -86.25 177.16 7.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 110.373 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -88.2 18.0 4.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 110.994 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 45.9 m -85.48 -17.63 35.9 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 110.346 -179.946 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 120.75 -35.02 3.85 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.467 1.105 . . . . 0.0 111.002 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 7.5 pt-20 -113.73 -177.19 3.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 0.743 . . . . 0.0 110.351 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 4.2 pttt -108.88 136.84 47.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.433 1.083 . . . . 0.0 109.316 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 33.8 m -120.83 153.79 24.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.286 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . 0.427 ' HB3' ' CG ' ' A' ' 70' ' ' GLU . 0.3 OUTLIER -99.54 111.83 24.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.364 179.963 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 83' ' ' THR . . . . . . . . . . . . . 2.0 p -100.37 137.75 38.37 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.468 1.105 . . . . 0.0 110.435 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 84' ' ' VAL . . . . . . . . . . . . . 4.5 p -124.07 131.97 72.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.139 . . . . 0.0 109.255 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 85' ' ' VAL . . . . . 0.588 HG22 ' HB ' ' A' ' 95' ' ' THR . 42.3 t -105.9 128.91 59.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.536 1.148 . . . . 0.0 109.306 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -114.51 159.42 20.38 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.477 1.11 . . . . 0.0 110.287 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . 0.572 ' C ' HD12 ' A' ' 87' ' ' LEU . 0.3 OUTLIER -114.45 131.22 56.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.275 -179.978 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -133.42 160.15 38.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 110.32 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 53.44 -123.26 25.06 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.502 1.126 . . . . 0.0 110.997 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 90' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -145.74 18.74 1.47 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 0.778 . . . . 0.0 109.289 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 91' ' ' ASN . . . . . 0.629 ' ND2' HD23 ' A' ' 106' ' ' LEU . 1.1 t-20 178.86 38.15 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 49.8 tttt -144.31 131.2 20.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.115 . . . . 0.0 109.314 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 5.1 mp -115.34 146.23 41.74 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.127 . . . . 0.0 109.277 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 40.6 t -123.64 116.93 49.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.543 1.152 . . . . 0.0 109.254 179.955 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 95' ' ' THR . . . . . 0.588 ' HB ' HG22 ' A' ' 85' ' ' VAL . 0.5 OUTLIER -133.9 147.15 51.08 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.469 1.106 . . . . 0.0 110.357 179.941 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 96' ' ' THR . . . . . 0.661 HG22 ' O ' ' A' ' 100' ' ' ILE . 1.8 m -138.41 155.81 48.16 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.447 1.092 . . . . 0.0 110.364 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 97' ' ' PHE . . . . . 0.845 ' CE2' HG21 ' A' ' 100' ' ' ILE . 7.1 p90 -143.8 121.2 11.65 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 110.965 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 98' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 64.23 -141.44 0.28 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.435 1.084 . . . . 0.0 109.307 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -91.94 18.82 7.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.312 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 100' ' ' ILE . . . . . 0.845 HG21 ' CE2' ' A' ' 97' ' ' PHE . 3.7 mp -100.7 135.53 36.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.108 . . . . 0.0 109.321 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 101' ' ' LYS . . . . . 0.542 ' HG2' HG22 ' A' ' 116' ' ' THR . 0.6 OUTLIER -95.08 122.06 37.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 102' ' ' SER . . . . . 0.405 ' H ' HG23 ' A' ' 96' ' ' THR . 0.3 OUTLIER -120.66 143.35 48.75 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.51 1.131 . . . . 0.0 110.048 179.986 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 3.0 t -139.06 120.94 16.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 0.0 109.257 -179.954 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -108.08 138.88 43.58 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.412 1.07 . . . . 0.0 110.378 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -145.74 152.36 39.45 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.542 1.151 . . . . 0.0 110.348 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 106' ' ' LEU . . . . . 0.629 HD23 ' ND2' ' A' ' 91' ' ' ASN . 13.2 tp -101.2 119.79 39.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 109.279 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 53.9 m-20 -137.52 100.6 4.26 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 109.298 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 58.83 -118.76 15.02 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.549 1.156 . . . . 0.0 110.988 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -115.2 11.39 16.26 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 0.745 . . . . 0.0 109.327 179.922 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 110' ' ' ILE . . . . . 0.509 HG23 ' O ' ' A' ' 126' ' ' SER . 4.5 mp -118.85 140.16 43.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 109.304 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 111' ' ' ILE . . . . . 0.422 ' N ' HD13 ' A' ' 111' ' ' ILE . 0.0 OUTLIER -121.98 119.54 58.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.47 1.106 . . . . 0.0 109.284 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 8.1 m -106.11 130.29 54.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.145 . . . . 0.0 110.361 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 113' ' ' ASN . . . . . 0.427 ' OD1' ' CG ' ' A' ' 124' ' ' ARG . 9.5 p-10 -108.64 145.03 35.6 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.441 1.088 . . . . 0.0 109.305 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -117.58 128.24 54.75 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 0.0 110.32 -179.914 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 9.0 ptm -146.82 132.09 18.47 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.462 1.102 . . . . 0.0 110.963 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 116' ' ' THR . . . . . 0.542 HG22 ' HG2' ' A' ' 101' ' ' LYS . 1.1 t -113.3 122.62 47.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 110.396 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 117' ' ' LEU . . . . . . . . . . . . . 2.6 tp -134.08 107.62 7.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.147 . . . . 0.0 109.327 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 118' ' ' GLY . . . . . 0.485 ' O ' ' CB ' ' A' ' 119' ' ' ASP . . . 88.27 -39.34 3.12 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.474 1.109 . . . . 0.0 110.948 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 119' ' ' ASP . . . . . 0.485 ' CB ' ' O ' ' A' ' 118' ' ' GLY . 0.8 OUTLIER 157.37 -26.12 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.482 0.754 . . . . 0.0 109.273 179.994 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 120' ' ' ILE . . . . . 0.536 HG21 HD22 ' A' ' 16' ' ' ASN . 7.5 mt -86.2 125.48 40.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.426 1.078 . . . . 0.0 109.304 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 4.1 p -92.85 128.16 44.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.297 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 122' ' ' PHE . . . . . 0.497 ' C ' ' CD1' ' A' ' 122' ' ' PHE . 1.3 t80 -102.13 132.96 47.71 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.574 1.171 . . . . 0.0 110.989 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -135.47 138.85 43.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.572 1.17 . . . . 0.0 109.256 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . 0.427 ' CG ' ' OD1' ' A' ' 113' ' ' ASN . 0.0 OUTLIER -128.74 137.72 51.72 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.148 . . . . 0.0 110.245 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 125' ' ' ILE . . . . . 0.415 HG23 HG21 ' A' ' 110' ' ' ILE . 19.5 mt -98.99 118.87 46.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.543 1.152 . . . . 0.0 109.328 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 126' ' ' SER . . . . . 0.568 ' HB3' ' CE1' ' A' ' 9' ' ' TYR . 44.3 m -127.68 121.78 31.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 110.01 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -110.62 155.15 22.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 109.26 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 6.7 ttt85 -67.61 133.92 50.25 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.423 1.077 . . . . 0.0 110.314 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 129' ' ' ILE . . . . . 0.62 HG21 ' HB3' ' A' ' 8' ' ' LYS . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.577 1.173 . . . . 0.0 109.316 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.038 0 N-CA-C 111.005 -0.838 . . . . 0.0 111.005 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 6.4 t -159.1 99.07 1.49 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 0.773 . . . . 0.0 110.007 -179.933 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 1.6 mtp -76.3 99.82 4.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 0.0 111.032 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 1.4 m 56.42 106.58 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 110.051 -179.936 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 1.2 t80 -167.36 87.06 0.26 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 110.998 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 43.5 65.64 0.95 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.504 1.127 . . . . 0.0 110.032 -179.948 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.843 ' O ' HD12 ' A' ' 43' ' ' ILE . . . -136.98 139.49 10.63 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.46 1.1 . . . . 0.0 110.997 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 16.9 mttt -118.44 130.83 56.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.482 0.754 . . . . 0.0 109.247 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' TYR . . . . . . . . . . . . . 46.2 m-85 -109.17 138.5 45.43 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.518 1.136 . . . . 0.0 111.013 179.937 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . 0.756 ' HB3' HD11 ' A' ' 129' ' ' ILE . 35.1 tt0 -107.29 130.79 54.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 110.322 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.9 mm? -43.29 101.61 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.537 1.148 . . . . 0.0 109.317 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 7.9 tm0? -70.27 -72.45 0.2 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.47 1.106 . . . . 0.0 110.323 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -143.43 167.53 21.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.135 . . . . 0.0 110.043 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 2.6 pt20 -144.21 153.93 42.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 0.0 110.281 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -137.83 116.88 12.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 110.321 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 73.1 m-20 41.51 69.76 0.32 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.551 1.157 . . . . 0.0 109.329 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -72.23 -43.04 65.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.123 . . . . 0.0 111.013 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.43 ' O ' ' N ' ' A' ' 21' ' ' MET . 5.0 pt-20 -56.8 -22.66 37.92 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.536 1.148 . . . . 0.0 110.267 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -45.94 -45.52 15.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.552 1.157 . . . . 0.0 109.247 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 9.4 t80 -64.33 -31.43 72.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 110.929 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . 0.443 ' HG2' ' CD1' ' A' ' 26' ' ' LEU . 2.8 mtt -75.81 -44.56 40.57 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.499 1.124 . . . . 0.0 110.971 -179.924 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 21.8 mmtt -64.26 -24.79 67.79 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.572 1.17 . . . . 0.0 109.308 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.551 ' HB1' ' CD2' ' A' ' 117' ' ' LEU . . . -62.73 -53.27 56.9 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 109.28 -179.934 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.55 HD11 ' CD1' ' A' ' 26' ' ' LEU . 4.8 pt -80.98 -24.35 10.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 109.268 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 91.03 58.76 1.45 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.533 1.146 . . . . 0.0 111.06 -179.919 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.55 ' CD1' HD11 ' A' ' 24' ' ' ILE . 9.7 mt -85.37 156.15 59.67 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.5 0.765 . . . . 0.0 109.228 -179.893 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' PRO . . . . . 0.447 ' O ' HD12 ' A' ' 31' ' ' ILE . 18.3 Cg_endo -74.99 168.73 24.18 Favored 'Trans proline' 0 C--N 1.359 1.115 0 O-C-N 124.532 1.806 . . . . 0.0 111.034 179.94 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 18.0 pt-20 -69.78 -31.98 70.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 110.315 -179.931 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -61.51 -48.06 82.76 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 0.0 110.311 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . 53.5 mt -72.0 -36.46 69.73 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 109.306 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.447 HD12 ' O ' ' A' ' 27' ' ' PRO . 9.6 mt -67.39 -42.22 87.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 109.266 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 5.3 mm-40 -71.2 -27.01 63.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 110.272 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . 0.401 ' O ' ' N ' ' A' ' 36' ' ' ASP . 0.1 OUTLIER -74.29 -55.38 6.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.421 1.076 . . . . 0.0 109.327 -179.966 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -49.77 -44.33 39.19 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.483 1.114 . . . . 0.0 111.026 179.939 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 4.5 tttt -67.4 -21.8 65.57 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.498 0.763 . . . . 0.0 109.299 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' ASP . . . . . 0.401 ' N ' ' O ' ' A' ' 33' ' ' LYS . 0.4 OUTLIER -83.88 -7.98 59.3 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.603 1.19 . . . . 0.0 109.357 179.949 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' ILE . . . . . 0.401 HD13 ' HB1' ' A' ' 56' ' ' ALA . 45.7 mt -101.93 124.67 55.93 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.413 0 O-C-N 124.414 1.071 . . . . 0.0 109.278 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 12.4 pttt -174.89 101.83 0.09 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 109.313 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -137.91 -118.78 1.71 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.473 1.108 . . . . 0.0 110.948 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' VAL . . . . . . . . . . . . . 57.9 t -137.4 131.89 45.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.554 0.797 . . . . 0.0 109.313 -179.924 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 7.4 t -84.61 149.66 25.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 109.957 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 24.7 tt0 -102.27 143.69 31.74 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.423 1.077 . . . . 0.0 110.291 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' ILE . . . . . 0.843 HD12 ' O ' ' A' ' 7' ' ' GLY . 78.0 mt -114.91 127.39 72.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 109.322 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.479 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 23.6 t -112.13 125.73 69.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 109.333 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -130.62 142.28 50.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.526 1.141 . . . . 0.0 110.326 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' ASN . . . . . 0.487 ' HB3' ' CE1' ' A' ' 49' ' ' HIS . 4.5 m-80 -160.48 76.95 0.61 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.535 1.147 . . . . 0.0 109.297 179.944 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . . . . . . . . . . . 83.45 -106.61 2.83 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.542 1.151 . . . . 0.0 111.001 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 24.5 mmtt -108.83 -20.69 12.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.588 0.816 . . . . 0.0 109.295 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' HIS . . . . . 0.487 ' CE1' ' HB3' ' A' ' 46' ' ' ASN . 26.7 p80 -96.41 130.55 43.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.575 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 5.4 m-85 -119.12 155.72 31.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.365 1.041 . . . . 0.0 111.05 179.948 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . 0.479 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 0.0 OUTLIER -114.94 155.79 26.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 109.351 179.963 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 64.4 m-85 -122.9 145.09 48.77 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 111.02 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 97.5 m -136.9 141.67 42.73 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.136 . . . . 0.0 110.4 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . 0.559 ' O ' HG13 ' A' ' 60' ' ' VAL . 4.6 tp -108.04 117.09 52.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.143 . . . . 0.0 109.302 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 58.4 m -90.71 51.96 2.09 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.454 1.096 . . . . 0.0 110.396 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' ALA . . . . . 0.401 ' HB1' HD13 ' A' ' 37' ' ' ILE . . . -89.17 140.77 29.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.325 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . -52.03 -31.08 32.1 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.536 1.147 . . . . 0.0 110.986 -179.908 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 17.5 p -58.59 -74.08 0.07 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.531 0.783 . . . . 0.0 110.064 179.942 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.88 -161.98 1.17 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.559 HG13 ' O ' ' A' ' 54' ' ' ILE . 0.0 OUTLIER -129.02 153.41 38.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.153 . . . . 0.0 109.283 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 69.6 mt -130.16 135.48 60.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.42 0 O-C-N 124.483 1.114 . . . . 0.0 109.242 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 26.0 mt-30 -108.84 122.52 47.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.402 1.064 . . . . 0.0 110.29 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 88.9 m-20 -144.23 142.61 30.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.556 1.16 . . . . 0.0 109.302 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 64' ' ' GLU . . . . . . . . . . . . . 22.2 pt-20 -123.96 148.98 46.49 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.579 1.174 . . . . 0.0 110.238 -179.904 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 65' ' ' PHE . . . . . 0.729 ' CE2' HG23 ' A' ' 85' ' ' VAL . 1.3 t80 -147.74 153.08 38.8 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.494 1.121 . . . . 0.0 111.018 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 86.8 m -121.37 144.51 48.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 110.383 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 67' ' ' VAL . . . . . 0.471 ' O ' ' N ' ' A' ' 69' ' ' GLU . 0.9 OUTLIER -61.23 159.93 2.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.423 1.077 . . . . 0.0 109.305 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 68' ' ' GLY . . . . . 0.422 ' N ' ' CG2' ' A' ' 67' ' ' VAL . . . 37.85 29.12 0.05 OUTLIER Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.515 1.135 . . . . 0.0 111.045 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . 0.471 ' N ' ' O ' ' A' ' 67' ' ' VAL . 3.5 mm-40 -125.43 168.9 12.95 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.426 0.721 . . . . 0.0 110.268 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . 0.602 ' CB ' HG22 ' A' ' 84' ' ' VAL . 12.8 pt-20 -127.34 125.94 41.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 110.295 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 71' ' ' CYS . . . . . 0.564 ' HB2' ' CE1' ' A' ' 65' ' ' PHE . 73.6 m -133.31 159.03 41.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 108.316 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 3.5 pt-20 -120.19 122.77 41.68 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.143 . . . . 0.0 110.276 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 19.3 mt -118.47 144.88 45.69 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.444 1.09 . . . . 0.0 109.345 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -76.23 114.67 15.17 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.536 1.148 . . . . 0.0 110.281 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 75' ' ' THR . . . . . 0.69 HG23 HG22 ' A' ' 81' ' ' VAL . 32.4 p -53.87 -176.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.461 1.1 . . . . 0.0 110.397 179.945 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -85.54 -9.45 57.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.564 1.165 . . . . 0.0 111.02 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 77.7 p -98.57 13.92 30.24 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 110.441 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 68.57 49.92 40.73 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.476 1.11 . . . . 0.0 111.009 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 4.2 mm-40 -135.85 147.9 48.43 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.553 0.796 . . . . 0.0 110.297 -179.93 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 39.3 pttt -97.26 121.18 38.87 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.614 1.196 . . . . 0.0 109.331 179.926 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.69 HG22 HG23 ' A' ' 75' ' ' THR . 2.4 m -121.13 152.41 24.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.448 1.092 . . . . 0.0 109.326 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -100.39 114.56 28.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.437 1.086 . . . . 0.0 109.243 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 83' ' ' THR . . . . . 0.825 HG21 ' CE2' ' A' ' 97' ' ' PHE . 2.5 m -105.55 151.25 24.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.154 . . . . 0.0 110.447 179.939 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 84' ' ' VAL . . . . . 0.602 HG22 ' CB ' ' A' ' 70' ' ' GLU . 27.6 t -141.38 132.01 26.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.526 1.142 . . . . 0.0 109.315 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 85' ' ' VAL . . . . . 0.729 HG23 ' CE2' ' A' ' 65' ' ' PHE . 25.1 t -111.38 120.84 62.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 109.261 -179.941 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -117.35 152.28 35.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.476 1.11 . . . . 0.0 110.343 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . 1.042 HD13 ' O ' ' A' ' 87' ' ' LEU . 0.0 OUTLIER -99.87 153.62 19.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.528 1.142 . . . . 0.0 109.353 179.977 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . 0.609 ' N ' HD22 ' A' ' 87' ' ' LEU . 0.2 OUTLIER -148.17 154.85 40.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 110.256 -179.92 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 53.49 -88.6 0.01 OUTLIER Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.458 1.099 . . . . 0.0 110.995 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 90' ' ' ASP . . . . . 0.436 ' N ' ' O ' ' A' ' 88' ' ' GLU . 14.4 t70 -165.25 -43.17 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.532 0.784 . . . . 0.0 109.311 179.953 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 91' ' ' ASN . . . . . 0.448 ' OD1' HD12 ' A' ' 106' ' ' LEU . 0.7 OUTLIER -119.75 31.43 6.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.25 -180.0 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 13.9 tttp -123.84 139.14 54.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 109.354 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -124.64 135.7 53.31 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.517 1.136 . . . . 0.0 109.29 -179.946 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 15.6 t -120.59 116.71 50.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.123 . . . . 0.0 109.333 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 95' ' ' THR . . . . . 0.651 ' HB ' HG22 ' A' ' 85' ' ' VAL . 0.5 OUTLIER -134.59 147.37 50.21 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.482 1.114 . . . . 0.0 110.415 -179.943 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 96' ' ' THR . . . . . 0.486 ' O ' HG23 ' A' ' 83' ' ' THR . 1.3 m -125.27 156.69 38.18 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 110.47 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 97' ' ' PHE . . . . . 0.825 ' CE2' HG21 ' A' ' 83' ' ' THR . 0.2 OUTLIER -143.09 112.56 6.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.137 . . . . 0.0 110.961 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 98' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER 58.81 -138.38 0.79 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.319 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 99' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 -87.78 14.34 8.84 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.483 1.114 . . . . 0.0 109.266 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 100' ' ' ILE . . . . . . . . . . . . . 3.1 mt -100.72 135.33 37.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.493 1.121 . . . . 0.0 109.308 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 101' ' ' LYS . . . . . 0.462 ' HG2' ' CG2' ' A' ' 116' ' ' THR . 0.0 OUTLIER -108.57 119.35 39.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.594 1.184 . . . . 0.0 109.279 179.984 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 31.4 p -120.51 156.25 31.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 110.015 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 47.9 t -133.41 121.44 41.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.443 1.089 . . . . 0.0 109.356 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -105.23 139.0 40.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 110.41 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 22.2 tt0 -145.38 139.45 26.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 110.313 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 106' ' ' LEU . . . . . 0.483 ' CD2' HD11 ' A' ' 111' ' ' ILE . 0.9 OUTLIER -101.58 119.2 38.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.263 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 3.7 m-20 -140.31 112.58 7.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.54 1.15 . . . . 0.0 109.333 179.949 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 45.16 -123.39 5.78 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.562 1.163 . . . . 0.0 111.047 -179.951 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . 0.464 ' HB3' ' CB ' ' A' ' 128' ' ' ARG . 5.0 m-20 -104.76 14.6 29.39 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 0.771 . . . . 0.0 109.302 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 110' ' ' ILE . . . . . . . . . . . . . 3.7 mp -112.7 151.94 14.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.561 1.163 . . . . 0.0 109.284 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 111' ' ' ILE . . . . . 0.483 HD11 ' CD2' ' A' ' 106' ' ' LEU . 10.4 mm -128.73 126.12 64.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 109.366 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 72.2 m -103.99 113.0 26.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.452 1.095 . . . . 0.0 110.417 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 9.5 t30 -129.73 134.55 47.69 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 109.277 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 114' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -117.46 153.6 32.84 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.469 1.106 . . . . 0.0 110.437 179.94 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -145.51 129.98 17.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.16 . . . . 0.0 110.998 -179.914 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 116' ' ' THR . . . . . 0.462 ' CG2' ' HG2' ' A' ' 101' ' ' LYS . 1.3 t -136.15 124.88 23.85 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 0.0 110.391 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 117' ' ' LEU . . . . . 0.551 ' CD2' ' HB1' ' A' ' 23' ' ' ALA . 0.2 OUTLIER -129.71 114.26 15.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.473 1.108 . . . . 0.0 109.358 179.962 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 56.99 -86.74 0.01 OUTLIER Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 119' ' ' ASP . . . . . 0.424 ' N ' ' O ' ' A' ' 117' ' ' LEU . 48.5 t0 -136.47 28.72 3.01 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.499 0.764 . . . . 0.0 109.261 179.952 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 120' ' ' ILE . . . . . . . . . . . . . 7.8 mm -126.72 119.77 54.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.47 1.106 . . . . 0.0 109.311 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 121' ' ' VAL . . . . . . . . . . . . . 9.6 p -117.88 132.09 68.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 109.333 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 122' ' ' PHE . . . . . 0.423 ' CE1' ' O ' ' A' ' 123' ' ' LYS . 13.0 t80 -125.58 154.59 42.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.607 1.192 . . . . 0.0 110.999 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 123' ' ' LYS . . . . . 0.423 ' O ' ' CE1' ' A' ' 122' ' ' PHE . 4.5 mtmt -131.67 155.53 47.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 109.281 -179.95 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 17.2 ttt180 -147.94 144.5 28.07 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.548 1.155 . . . . 0.0 110.311 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 3.0 mp -133.65 132.51 57.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 -179.946 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 126' ' ' SER . . . . . . . . . . . . . 3.1 m -128.39 163.24 25.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 110.022 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 7.0 tttt -146.95 136.5 22.91 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.554 1.159 . . . . 0.0 109.315 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 128' ' ' ARG . . . . . 0.464 ' CB ' ' HB3' ' A' ' 109' ' ' ASP . 0.1 OUTLIER -72.96 131.86 42.71 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.534 1.146 . . . . 0.0 110.216 -179.923 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 129' ' ' ILE . . . . . 0.756 HD11 ' HB3' ' A' ' 10' ' ' GLN . 43.7 mm . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 109.284 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -173.64 171.21 3.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 0.769 . . . . 0.0 109.948 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -62.79 179.92 0.32 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.563 1.164 . . . . 0.0 111.025 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . 0.444 ' OG ' ' NE2' ' A' ' 45' ' ' GLN . 19.7 m 53.76 174.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 109.981 179.915 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER 61.13 87.26 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 111.068 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 86.3 p -51.75 164.01 0.27 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.483 1.114 . . . . 0.0 109.978 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -154.05 165.12 31.61 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.475 1.11 . . . . 0.0 111.017 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -125.86 131.78 52.32 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.534 0.785 . . . . 0.0 109.341 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' TYR . . . . . . . . . . . . . 39.3 m-85 -134.12 143.83 48.19 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.51 1.131 . . . . 0.0 111.033 179.935 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -122.13 136.12 54.87 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.504 1.128 . . . . 0.0 110.269 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.848 ' O ' HD13 ' A' ' 11' ' ' LEU . 0.0 OUTLIER -41.35 134.23 2.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.432 ' N ' HD22 ' A' ' 11' ' ' LEU . 9.0 tp60 -116.42 -85.37 0.63 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.467 1.104 . . . . 0.0 110.321 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 1.6 m -103.18 155.16 18.62 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 0.0 110.029 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 19.5 mt-30 -145.0 150.75 37.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.405 1.066 . . . . 0.0 110.27 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -132.24 118.49 19.57 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.503 1.127 . . . . 0.0 110.264 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 17.6 m-80 43.53 53.49 5.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 109.319 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 67.9 t80 -74.4 -40.25 62.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 110.992 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 5.9 pt-20 -71.02 -25.77 62.81 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 110.295 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -65.53 -34.14 77.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.384 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 5.1 t80 -64.92 -26.15 68.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 110.991 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . 0.659 ' HB3' HD11 ' A' ' 31' ' ' ILE . 0.0 OUTLIER -82.39 -32.18 29.3 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.518 1.136 . . . . 0.0 110.971 -179.92 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -69.97 -27.21 64.54 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.402 1.064 . . . . 0.0 109.306 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.53 -33.64 76.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 109.301 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 36.8 pt -90.87 -22.88 6.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' GLY . . . . . . . . . . . . . . . 98.7 51.98 1.34 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.429 1.08 . . . . 0.0 110.99 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.785 HD13 ' HD2' ' A' ' 27' ' ' PRO . 0.3 OUTLIER -97.94 140.17 21.75 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.528 0.781 . . . . 0.0 109.278 180.0 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' PRO . . . . . 0.785 ' HD2' HD13 ' A' ' 26' ' ' LEU . 18.0 Cg_endo -75.04 172.14 16.95 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.505 1.792 . . . . 0.0 110.977 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 5.1 pt-20 -77.18 -32.22 55.94 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.494 1.122 . . . . 0.0 110.333 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 62.4 mm-40 -61.11 -47.51 85.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.152 . . . . 0.0 110.294 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.407 HD23 ' HA ' ' A' ' 30' ' ' LEU . 17.3 mt -71.8 -36.11 70.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.304 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.659 HD11 ' HB3' ' A' ' 21' ' ' MET . 7.0 mt -67.47 -43.83 87.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 109.297 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' GLN . . . . . . . . . . . . . 1.8 tt0 -74.09 -32.83 63.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 110.257 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.4 tttt -66.16 -40.84 90.84 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 1.157 . . . . 0.0 109.281 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -74.99 -46.19 17.58 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.539 1.15 . . . . 0.0 110.941 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -55.97 -27.03 50.82 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.48 0.753 . . . . 0.0 109.249 -179.922 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' ASP . . . . . . . . . . . . . 6.8 t70 -75.92 -7.55 54.82 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.495 1.122 . . . . 0.0 109.247 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 30.4 mt -116.71 113.56 43.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.534 1.146 . . . . 0.0 109.275 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.721 ' HB3' HD12 ' A' ' 11' ' ' LEU . 14.8 mttp -61.16 137.97 58.22 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 109.286 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' GLY . . . . . . . . . . . . . . . -88.15 119.74 5.42 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.381 1.051 . . . . 0.0 111.065 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' VAL . . . . . . . . . . . . . 44.3 t -118.26 149.64 20.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.489 0.758 . . . . 0.0 109.275 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -135.91 136.24 40.32 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 110.024 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -110.43 154.71 23.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.142 . . . . 0.0 110.277 -179.917 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' ILE . . . . . . . . . . . . . 17.1 mt -117.47 121.51 67.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.32 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.495 ' HB ' ' CB ' ' A' ' 51' ' ' LYS . 57.6 t -122.35 135.74 61.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.26 -179.94 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' GLN . . . . . 0.496 ' HB2' ' CE2' ' A' ' 50' ' ' PHE . 0.3 OUTLIER -129.97 145.26 51.63 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.444 1.09 . . . . 0.0 110.318 179.972 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' ASN . . . . . 0.45 ' N ' ' O ' ' A' ' 49' ' ' HIS . 14.4 m-20 -157.03 63.07 0.5 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 109.275 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' GLY . . . . . 0.412 ' O ' ' CB ' ' A' ' 48' ' ' LYS . . . 56.29 83.1 0.05 OUTLIER Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.56 1.163 . . . . 0.0 111.001 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . 0.412 ' CB ' ' O ' ' A' ' 47' ' ' GLY . 0.0 OUTLIER 81.17 -53.57 0.3 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 0.751 . . . . 0.0 109.311 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' HIS . . . . . 0.477 ' CD2' ' C ' ' A' ' 49' ' ' HIS . 0.0 OUTLIER -72.51 129.75 39.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.152 . . . . 0.0 109.561 179.981 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' PHE . . . . . 0.496 ' CE2' ' HB2' ' A' ' 45' ' ' GLN . 6.0 m-85 -128.09 134.41 49.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 111.004 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . 0.495 ' CB ' ' HB ' ' A' ' 44' ' ' VAL . 0.6 OUTLIER -96.73 152.43 18.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.466 1.104 . . . . 0.0 109.205 -179.935 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -144.38 149.88 36.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.511 1.132 . . . . 0.0 111.013 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 17.2 m -118.03 142.53 47.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 110.441 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 18.1 mt -116.04 132.48 65.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.14 . . . . 0.0 109.322 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 24.3 m -124.37 83.71 2.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 110.461 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' ALA . . . . . . . . . . . . . . . -125.57 89.5 3.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.341 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 96.44 47.33 2.38 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.521 1.138 . . . . 0.0 110.966 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 6.2 t 45.6 57.47 4.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 0.788 . . . . 0.0 109.968 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 2.7 ptmt -152.77 129.82 11.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.537 1.148 . . . . 0.0 109.271 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -106.8 154.68 7.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.477 1.111 . . . . 0.0 109.34 179.943 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 64.0 mt -138.86 139.01 41.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.3 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 62' ' ' GLN . . . . . . . . . . . . . 2.1 pt20 -101.32 118.27 36.64 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.502 1.126 . . . . 0.0 110.324 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 63' ' ' ASN . . . . . . . . . . . . . 1.9 t-20 -156.33 143.94 19.32 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.507 1.129 . . . . 0.0 109.356 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 64' ' ' GLU . . . . . 0.465 ' HB2' ' CD2' ' A' ' 49' ' ' HIS . 5.4 pm0 -119.93 150.79 39.92 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.555 1.159 . . . . 0.0 110.319 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 65' ' ' PHE . . . . . . . . . . . . . 46.6 p90 -141.99 138.56 31.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.422 1.076 . . . . 0.0 110.976 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 66' ' ' THR . . . . . . . . . . . . . 20.9 m -107.47 155.69 19.78 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.426 1.079 . . . . 0.0 110.417 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 67' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -91.85 151.7 3.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.515 1.134 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 88.95 -29.23 6.03 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.475 1.11 . . . . 0.0 111.006 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . 0.417 ' HG3' ' N ' ' A' ' 70' ' ' GLU . 10.3 tt0 -122.14 144.83 48.7 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.524 0.779 . . . . 0.0 110.367 179.902 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 70' ' ' GLU . . . . . 0.417 ' N ' ' HG3' ' A' ' 69' ' ' GLU . 1.4 mt-10 -71.66 126.33 29.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.419 1.074 . . . . 0.0 110.272 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 71' ' ' CYS . . . . . 0.439 ' SG ' HG23 ' A' ' 83' ' ' THR . 18.0 p -93.64 164.66 13.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.547 1.155 . . . . 0.0 108.23 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 72' ' ' GLU . . . . . . . . . . . . . 19.1 pt-20 -117.75 120.99 39.65 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.112 . . . . 0.0 110.333 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 73' ' ' LEU . . . . . 0.455 HD21 HG21 ' A' ' 83' ' ' THR . 3.1 pp -142.49 143.57 32.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.574 1.171 . . . . 0.0 109.293 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 31.6 mt-10 -90.68 114.49 26.8 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.544 1.152 . . . . 0.0 110.276 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 75' ' ' THR . . . . . . . . . . . . . 50.6 p -54.29 -176.77 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.568 1.167 . . . . 0.0 110.423 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 76' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -86.95 -2.89 58.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 110.986 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 7.3 m -97.78 5.16 49.52 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 110.437 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 76.09 51.56 6.81 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.485 1.116 . . . . 0.0 111.023 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 79' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -145.75 141.78 28.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.546 0.792 . . . . 0.0 110.24 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 80' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.37 116.15 29.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 109.298 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 17.1 m -120.95 146.51 25.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 109.276 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 82' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.61 110.84 23.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 83' ' ' THR . . . . . 1.006 HG21 ' CZ ' ' A' ' 97' ' ' PHE . 0.0 OUTLIER -105.9 154.91 19.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 0.0 110.427 179.958 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 84' ' ' VAL . . . . . 0.405 ' O ' ' HA ' ' A' ' 95' ' ' THR . 0.7 OUTLIER -118.29 141.6 36.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 0.0 109.3 -179.979 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 85' ' ' VAL . . . . . . . . . . . . . 40.4 t -120.56 121.65 65.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.454 1.096 . . . . 0.0 109.33 179.935 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 86' ' ' GLN . . . . . . . . . . . . . 4.8 tt0 -120.15 155.11 33.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 110.307 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . 0.672 HD22 ' C ' ' A' ' 87' ' ' LEU . 0.0 OUTLIER -100.9 152.68 20.26 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.486 1.116 . . . . 0.0 109.318 -179.978 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . 0.424 ' O ' ' N ' ' A' ' 90' ' ' ASP . 1.1 tp10 -146.75 147.37 30.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.55 1.156 . . . . 0.0 110.312 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 58.88 -84.58 0.01 OUTLIER Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.585 1.178 . . . . 0.0 110.999 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 90' ' ' ASP . . . . . 0.424 ' N ' ' O ' ' A' ' 88' ' ' GLU . 1.0 OUTLIER -169.54 -41.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 0.77 . . . . 0.0 109.284 -179.969 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 91' ' ' ASN . . . . . . . . . . . . . 16.5 p30 -122.11 41.15 3.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.566 1.166 . . . . 0.0 109.342 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 92' ' ' LYS . . . . . . . . . . . . . 80.0 tttt -136.69 130.19 31.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 109.342 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . . . . . . . . . 1.2 mt -114.59 133.99 55.39 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.509 1.131 . . . . 0.0 109.288 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 14.3 t -118.64 116.92 52.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.3 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 95' ' ' THR . . . . . 0.405 ' HA ' ' O ' ' A' ' 84' ' ' VAL . 0.5 OUTLIER -134.41 147.42 50.46 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.548 1.155 . . . . 0.0 110.379 179.968 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 96' ' ' THR . . . . . . . . . . . . . 2.3 m -126.41 160.25 31.01 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.564 1.165 . . . . 0.0 110.386 -179.952 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 97' ' ' PHE . . . . . 1.006 ' CZ ' HG21 ' A' ' 83' ' ' THR . 3.1 m-85 -142.17 122.39 13.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.108 . . . . 0.0 111.06 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 98' ' ' LYS . . . . . 0.44 ' HG3' ' N ' ' A' ' 99' ' ' ASN . 9.1 ptpp? 43.58 -131.81 0.68 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 109.299 -179.952 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 99' ' ' ASN . . . . . 0.44 ' N ' ' HG3' ' A' ' 98' ' ' LYS . 1.8 m-20 -90.42 17.8 6.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.288 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 100' ' ' ILE . . . . . . . . . . . . . 35.7 mt -102.52 133.44 46.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.332 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 101' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -101.65 119.0 38.09 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.485 1.115 . . . . 0.0 109.316 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 102' ' ' SER . . . . . . . . . . . . . 4.4 t -120.69 154.41 35.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 110.067 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 103' ' ' VAL . . . . . . . . . . . . . 21.0 t -141.9 121.11 10.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.552 1.157 . . . . 0.0 109.332 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 104' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -107.12 139.11 42.07 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.456 1.097 . . . . 0.0 110.384 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 105' ' ' GLU . . . . . . . . . . . . . 8.5 tt0 -144.0 135.97 26.36 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.425 1.078 . . . . 0.0 110.295 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -110.5 123.55 50.13 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.286 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 107' ' ' ASN . . . . . . . . . . . . . 30.6 t30 -134.5 119.38 18.41 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.46 1.1 . . . . 0.0 109.3 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 108' ' ' GLY . . . . . . . . . . . . . . . 46.52 -101.45 0.03 OUTLIER Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.52 1.137 . . . . 0.0 110.96 -179.943 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -127.52 28.7 5.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 0.766 . . . . 0.0 109.293 -179.944 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 110' ' ' ILE . . . . . 0.4 HG23 ' O ' ' A' ' 126' ' ' SER . 51.1 mt -127.48 148.08 32.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 31.5 mt -130.42 131.1 65.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.269 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 112' ' ' THR . . . . . . . . . . . . . 3.4 m -124.21 119.1 28.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.105 . . . . 0.0 110.425 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 113' ' ' ASN . . . . . . . . . . . . . 11.3 p-10 -129.74 136.08 49.22 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 114' ' ' THR . . . . . 0.447 HG22 ' CG2' ' A' ' 121' ' ' VAL . 0.9 OUTLIER -100.83 153.67 19.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 110.366 -179.947 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 115' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -145.91 124.08 12.19 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.502 1.127 . . . . 0.0 110.988 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 116' ' ' THR . . . . . 0.441 ' O ' HG23 ' A' ' 116' ' ' THR . 6.3 t -119.16 115.12 23.57 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.528 1.142 . . . . 0.0 110.382 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 117' ' ' LEU . . . . . . . . . . . . . 36.5 tp -144.55 110.92 5.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.276 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 118' ' ' GLY . . . . . . . . . . . . . . . 97.79 -59.28 1.05 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.482 1.114 . . . . 0.0 110.949 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 119' ' ' ASP . . . . . . . . . . . . . 3.6 t0 174.67 -35.36 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.457 0.74 . . . . 0.0 109.335 -179.914 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 120' ' ' ILE . . . . . . . . . . . . . 11.7 mt -84.96 121.06 36.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.427 1.08 . . . . 0.0 109.27 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 121' ' ' VAL . . . . . 0.447 ' CG2' HG22 ' A' ' 114' ' ' THR . 6.3 p -94.29 129.17 44.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.455 1.097 . . . . 0.0 109.294 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 122' ' ' PHE . . . . . . . . . . . . . 7.8 t80 -105.76 144.21 32.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 110.946 -179.954 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 123' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -120.71 149.58 42.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.57 1.169 . . . . 0.0 109.337 179.93 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 124' ' ' ARG . . . . . . . . . . . . . 1.4 tmm_? -136.31 130.58 33.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 110.298 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 125' ' ' ILE . . . . . . . . . . . . . 29.7 mt -129.74 137.1 57.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.506 1.129 . . . . 0.0 109.276 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 126' ' ' SER . . . . . 0.4 ' O ' HG23 ' A' ' 110' ' ' ILE . 73.5 p -141.92 156.5 45.49 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.561 1.163 . . . . 0.0 109.942 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 127' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -131.73 153.55 49.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 1.101 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 128' ' ' ARG . . . . . . . . . . . . . 26.4 ttt85 -66.49 132.52 48.44 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.44 1.087 . . . . 0.0 110.206 -179.935 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 129' ' ' ILE . . . . . . . . . . . . . 47.0 mm . . . . . 0 C--N 1.326 -0.433 0 O-C-N 124.465 1.103 . . . . 0.0 109.301 -179.999 . . . . . . . . 0 0 . 1 stop_ save_